USER MOD reduce.3.24.130724 H: found=0, std=0, add=615, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 613 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 89 HIS :FLIP no HE2:sc= -1.71 F(o=-2.4,f=-1.7) USER MOD Set 1.2: A 91 THR OG1 : rot 180:sc=-0.00705 USER MOD Set 2.1: A 34 CYS SG : rot -117:sc= 0.476 USER MOD Set 2.2: A 69 MET CE :methyl 180:sc= -0.835 (180deg=-0.835) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 1.23 (180deg=0.901) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00299 USER MOD Single : A 22 CYS SG : rot 180:sc= -0.36 USER MOD Single : A 23 SER OG : rot -66:sc= 0.00687 USER MOD Single : A 28 GLN : amide:sc= -0.701 X(o=-0.7,f=-0.32) USER MOD Single : A 29 ASN : amide:sc= 1.03 K(o=1,f=-9.9e-05) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HE2:sc= 0.663 K(o=0.66,f=-2.4!) USER MOD Single : A 44 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=-0.031) USER MOD Single : A 63 SER OG : rot 180:sc=-0.000623 USER MOD Single : A 68 LYS NZ :NH3+ -166:sc= -0.0138 (180deg=-0.19) USER MOD Single : A 72 LYS NZ :NH3+ 167:sc=-0.00482 (180deg=-0.153) USER MOD Single : A 73 LYS NZ :NH3+ -162:sc= 0.329 (180deg=0.0357) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl 165:sc= -1.75 (180deg=-2.56!) USER MOD Single : A 80 HIS : no HD1:sc= -0.317 X(o=-0.32,f=-0.32) USER MOD Single : A 82 TYR OH : rot 180:sc= -0.423 USER MOD Single : A 87 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0534) USER MOD Single : A 88 SER OG : rot 180:sc= 0.186 USER MOD Single : A 93 MET CE :methyl 145:sc= -0.0701 (180deg=-0.592) USER MOD Single : A 98 LYS NZ :NH3+ -170:sc=-0.00155 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 126 N PHE A 11 -12.367 -3.749 2.603 1.00 0.00 N ATOM 127 CA PHE A 11 -12.243 -3.465 1.180 1.00 0.00 C ATOM 128 C PHE A 11 -11.042 -2.558 0.943 1.00 0.00 C ATOM 129 O PHE A 11 -11.141 -1.527 0.280 1.00 0.00 O ATOM 130 CB PHE A 11 -13.530 -2.824 0.665 1.00 0.00 C ATOM 131 CG PHE A 11 -14.789 -3.566 1.050 1.00 0.00 C ATOM 132 CD1 PHE A 11 -14.774 -4.962 1.194 1.00 0.00 C ATOM 133 CD2 PHE A 11 -15.978 -2.857 1.268 1.00 0.00 C ATOM 134 CE1 PHE A 11 -15.943 -5.643 1.556 1.00 0.00 C ATOM 135 CE2 PHE A 11 -17.148 -3.539 1.632 1.00 0.00 C ATOM 136 CZ PHE A 11 -17.130 -4.933 1.778 1.00 0.00 C ATOM 0 HA PHE A 11 -12.085 -4.394 0.632 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -13.592 -1.804 1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -13.479 -2.757 -0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.860 -5.512 1.025 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -15.993 -1.783 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.929 -6.717 1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -18.063 -2.990 1.800 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.030 -5.459 2.061 1.00 0.00 H new ATOM 146 N VAL A 12 -9.897 -2.954 1.498 1.00 0.00 N ATOM 147 CA VAL A 12 -8.675 -2.167 1.446 1.00 0.00 C ATOM 148 C VAL A 12 -7.543 -3.059 0.955 1.00 0.00 C ATOM 149 O VAL A 12 -7.574 -4.272 1.161 1.00 0.00 O ATOM 150 CB VAL A 12 -8.380 -1.617 2.850 1.00 0.00 C ATOM 151 CG1 VAL A 12 -7.098 -0.786 2.887 1.00 0.00 C ATOM 152 CG2 VAL A 12 -9.531 -0.729 3.328 1.00 0.00 C ATOM 0 H VAL A 12 -9.795 -3.837 1.999 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.779 -1.326 0.760 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.261 -2.482 3.502 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.931 -0.419 3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.254 -1.405 2.582 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.193 0.059 2.206 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.307 -0.347 4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.656 0.106 2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.451 -1.313 3.362 1.00 0.00 H new ATOM 162 N VAL A 13 -6.544 -2.460 0.306 1.00 0.00 N ATOM 163 CA VAL A 13 -5.374 -3.201 -0.152 1.00 0.00 C ATOM 164 C VAL A 13 -4.092 -2.425 0.123 1.00 0.00 C ATOM 165 O VAL A 13 -4.106 -1.205 0.278 1.00 0.00 O ATOM 166 CB VAL A 13 -5.467 -3.535 -1.647 1.00 0.00 C ATOM 167 CG1 VAL A 13 -6.634 -4.482 -1.916 1.00 0.00 C ATOM 168 CG2 VAL A 13 -5.628 -2.289 -2.515 1.00 0.00 C ATOM 0 H VAL A 13 -6.524 -1.464 0.087 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.349 -4.135 0.409 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.526 -4.016 -1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.682 -4.706 -2.982 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.489 -5.406 -1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.565 -4.010 -1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.689 -2.581 -3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.540 -1.763 -2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.770 -1.632 -2.371 1.00 0.00 H new ATOM 178 N LYS A 14 -2.979 -3.159 0.180 1.00 0.00 N ATOM 179 CA LYS A 14 -1.654 -2.586 0.337 1.00 0.00 C ATOM 180 C LYS A 14 -1.086 -2.329 -1.052 1.00 0.00 C ATOM 181 O LYS A 14 -1.486 -2.986 -2.011 1.00 0.00 O ATOM 182 CB LYS A 14 -0.746 -3.559 1.098 1.00 0.00 C ATOM 183 CG LYS A 14 -1.486 -4.249 2.247 1.00 0.00 C ATOM 184 CD LYS A 14 -0.503 -5.025 3.125 1.00 0.00 C ATOM 185 CE LYS A 14 -1.277 -5.944 4.068 1.00 0.00 C ATOM 186 NZ LYS A 14 -0.395 -6.523 5.097 1.00 0.00 N ATOM 0 H LYS A 14 -2.979 -4.177 0.117 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.711 -1.656 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.362 -4.312 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.115 -3.019 1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.012 -3.506 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.240 -4.927 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.173 -5.611 2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.113 -4.333 3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.079 -5.384 4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.745 -6.745 3.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.862 -7.344 5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.498 -6.825 4.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.198 -5.809 5.827 1.00 0.00 H new ATOM 200 N LEU A 15 -0.155 -1.382 -1.167 1.00 0.00 N ATOM 201 CA LEU A 15 0.465 -1.055 -2.433 1.00 0.00 C ATOM 202 C LEU A 15 1.943 -0.778 -2.193 1.00 0.00 C ATOM 203 O LEU A 15 2.299 -0.053 -1.265 1.00 0.00 O ATOM 204 CB LEU A 15 -0.250 0.182 -2.970 1.00 0.00 C ATOM 205 CG LEU A 15 -0.245 0.330 -4.490 1.00 0.00 C ATOM 206 CD1 LEU A 15 1.147 0.225 -5.107 1.00 0.00 C ATOM 207 CD2 LEU A 15 -1.146 -0.724 -5.128 1.00 0.00 C ATOM 0 H LEU A 15 0.184 -0.826 -0.382 1.00 0.00 H new ATOM 0 HA LEU A 15 0.387 -1.868 -3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.284 0.161 -2.627 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.213 1.067 -2.534 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.618 1.334 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.075 0.339 -6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.785 1.010 -4.701 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.576 -0.749 -4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.133 -0.606 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.784 -1.718 -4.866 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.165 -0.601 -4.762 1.00 0.00 H new ATOM 219 N ARG A 16 2.803 -1.353 -3.033 1.00 0.00 N ATOM 220 CA ARG A 16 4.243 -1.185 -2.920 1.00 0.00 C ATOM 221 C ARG A 16 4.848 -1.119 -4.315 1.00 0.00 C ATOM 222 O ARG A 16 4.279 -1.663 -5.261 1.00 0.00 O ATOM 223 CB ARG A 16 4.848 -2.361 -2.142 1.00 0.00 C ATOM 224 CG ARG A 16 4.088 -2.667 -0.849 1.00 0.00 C ATOM 225 CD ARG A 16 4.829 -3.729 -0.042 1.00 0.00 C ATOM 226 NE ARG A 16 4.158 -3.979 1.237 1.00 0.00 N ATOM 227 CZ ARG A 16 4.328 -5.088 1.960 1.00 0.00 C ATOM 228 NH1 ARG A 16 5.138 -6.049 1.528 1.00 0.00 N ATOM 229 NH2 ARG A 16 3.691 -5.242 3.118 1.00 0.00 N ATOM 0 H ARG A 16 2.516 -1.948 -3.810 1.00 0.00 H new ATOM 0 HA ARG A 16 4.462 -0.262 -2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.850 -3.248 -2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.888 -2.137 -1.903 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.982 -1.758 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.082 -3.014 -1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.883 -4.654 -0.615 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.854 -3.405 0.138 1.00 0.00 H new ATOM 0 HE ARG A 16 3.525 -3.264 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.632 -5.940 0.642 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.266 -6.895 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.068 -4.510 3.459 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.826 -6.092 3.665 1.00 0.00 H new ATOM 243 N GLY A 17 5.999 -0.459 -4.457 1.00 0.00 N ATOM 244 CA GLY A 17 6.704 -0.443 -5.728 1.00 0.00 C ATOM 245 C GLY A 17 7.208 0.935 -6.127 1.00 0.00 C ATOM 246 O GLY A 17 7.183 1.865 -5.324 1.00 0.00 O ATOM 0 H GLY A 17 6.455 0.066 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.550 -1.128 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.040 -0.818 -6.507 1.00 0.00 H new ATOM 250 N LEU A 18 7.663 1.035 -7.385 1.00 0.00 N ATOM 251 CA LEU A 18 8.259 2.236 -7.969 1.00 0.00 C ATOM 252 C LEU A 18 9.530 2.698 -7.243 1.00 0.00 C ATOM 253 O LEU A 18 9.684 2.466 -6.045 1.00 0.00 O ATOM 254 CB LEU A 18 7.217 3.359 -8.039 1.00 0.00 C ATOM 255 CG LEU A 18 6.004 2.995 -8.897 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.155 4.249 -9.094 1.00 0.00 C ATOM 257 CD2 LEU A 18 6.440 2.460 -10.261 1.00 0.00 C ATOM 0 H LEU A 18 7.623 0.255 -8.041 1.00 0.00 H new ATOM 0 HA LEU A 18 8.575 1.977 -8.979 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.882 3.600 -7.030 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.685 4.257 -8.443 1.00 0.00 H new ATOM 0 HG LEU A 18 5.431 2.217 -8.392 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.285 4.007 -9.704 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.826 4.621 -8.124 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.748 5.015 -9.594 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.559 2.209 -10.852 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.021 3.221 -10.782 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.051 1.568 -10.124 1.00 0.00 H new ATOM 269 N PRO A 19 10.451 3.357 -7.963 1.00 0.00 N ATOM 270 CA PRO A 19 11.739 3.801 -7.456 1.00 0.00 C ATOM 271 C PRO A 19 11.607 4.842 -6.346 1.00 0.00 C ATOM 272 O PRO A 19 11.572 6.045 -6.602 1.00 0.00 O ATOM 273 CB PRO A 19 12.506 4.334 -8.668 1.00 0.00 C ATOM 274 CG PRO A 19 11.399 4.755 -9.629 1.00 0.00 C ATOM 275 CD PRO A 19 10.313 3.716 -9.362 1.00 0.00 C ATOM 0 HA PRO A 19 12.275 2.977 -6.985 1.00 0.00 H new ATOM 0 HB2 PRO A 19 13.147 5.174 -8.400 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.148 3.570 -9.105 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.050 5.768 -9.426 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.733 4.735 -10.666 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.323 4.123 -9.566 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.438 2.844 -10.004 1.00 0.00 H new ATOM 283 N TRP A 20 11.536 4.344 -5.108 1.00 0.00 N ATOM 284 CA TRP A 20 11.529 5.108 -3.867 1.00 0.00 C ATOM 285 C TRP A 20 10.423 6.165 -3.735 1.00 0.00 C ATOM 286 O TRP A 20 10.373 6.846 -2.712 1.00 0.00 O ATOM 287 CB TRP A 20 12.898 5.763 -3.669 1.00 0.00 C ATOM 288 CG TRP A 20 14.100 4.929 -3.981 1.00 0.00 C ATOM 289 CD1 TRP A 20 15.102 5.289 -4.811 1.00 0.00 C ATOM 290 CD2 TRP A 20 14.465 3.603 -3.488 1.00 0.00 C ATOM 291 NE1 TRP A 20 16.045 4.287 -4.880 1.00 0.00 N ATOM 292 CE2 TRP A 20 15.707 3.222 -4.073 1.00 0.00 C ATOM 293 CE3 TRP A 20 13.888 2.696 -2.582 1.00 0.00 C ATOM 294 CZ2 TRP A 20 16.329 2.003 -3.781 1.00 0.00 C ATOM 295 CZ3 TRP A 20 14.524 1.491 -2.260 1.00 0.00 C ATOM 296 CH2 TRP A 20 15.719 1.130 -2.881 1.00 0.00 C ATOM 0 H TRP A 20 11.479 3.339 -4.941 1.00 0.00 H new ATOM 0 HA TRP A 20 11.309 4.381 -3.085 1.00 0.00 H new ATOM 0 HB2 TRP A 20 12.938 6.659 -4.288 1.00 0.00 H new ATOM 0 HB3 TRP A 20 12.971 6.088 -2.631 1.00 0.00 H new ATOM 0 HD1 TRP A 20 15.156 6.227 -5.344 1.00 0.00 H new ATOM 0 HE1 TRP A 20 16.886 4.328 -5.455 1.00 0.00 H new ATOM 0 HE3 TRP A 20 12.938 2.933 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.268 1.742 -4.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 14.085 0.835 -1.523 1.00 0.00 H new ATOM 0 HH2 TRP A 20 16.172 0.174 -2.665 1.00 0.00 H new ATOM 307 N SER A 21 9.544 6.323 -4.729 1.00 0.00 N ATOM 308 CA SER A 21 8.510 7.352 -4.693 1.00 0.00 C ATOM 309 C SER A 21 7.282 6.939 -5.502 1.00 0.00 C ATOM 310 O SER A 21 7.361 6.064 -6.362 1.00 0.00 O ATOM 311 CB SER A 21 9.067 8.656 -5.271 1.00 0.00 C ATOM 312 OG SER A 21 10.122 9.148 -4.470 1.00 0.00 O ATOM 0 H SER A 21 9.531 5.747 -5.571 1.00 0.00 H new ATOM 0 HA SER A 21 8.211 7.490 -3.654 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.424 8.486 -6.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.273 9.400 -5.333 1.00 0.00 H new ATOM 0 HG SER A 21 10.465 9.980 -4.857 1.00 0.00 H new ATOM 318 N CYS A 22 6.145 7.582 -5.215 1.00 0.00 N ATOM 319 CA CYS A 22 4.874 7.332 -5.878 1.00 0.00 C ATOM 320 C CYS A 22 3.933 8.515 -5.619 1.00 0.00 C ATOM 321 O CYS A 22 4.267 9.407 -4.839 1.00 0.00 O ATOM 322 CB CYS A 22 4.290 6.029 -5.316 1.00 0.00 C ATOM 323 SG CYS A 22 2.831 5.519 -6.261 1.00 0.00 S ATOM 0 H CYS A 22 6.088 8.306 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 22 5.005 7.230 -6.955 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.044 5.243 -5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.021 6.168 -4.269 1.00 0.00 H new ATOM 0 HG CYS A 22 2.358 4.414 -5.766 1.00 0.00 H new ATOM 329 N SER A 23 2.762 8.531 -6.262 1.00 0.00 N ATOM 330 CA SER A 23 1.759 9.569 -6.056 1.00 0.00 C ATOM 331 C SER A 23 0.358 9.000 -6.241 1.00 0.00 C ATOM 332 O SER A 23 0.192 7.895 -6.755 1.00 0.00 O ATOM 333 CB SER A 23 1.982 10.723 -7.033 1.00 0.00 C ATOM 334 OG SER A 23 1.736 10.292 -8.356 1.00 0.00 O ATOM 0 H SER A 23 2.486 7.821 -6.941 1.00 0.00 H new ATOM 0 HA SER A 23 1.856 9.942 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.322 11.554 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.004 11.091 -6.946 1.00 0.00 H new ATOM 0 HG SER A 23 2.409 9.628 -8.614 1.00 0.00 H new ATOM 340 N VAL A 24 -0.660 9.757 -5.819 1.00 0.00 N ATOM 341 CA VAL A 24 -2.038 9.288 -5.883 1.00 0.00 C ATOM 342 C VAL A 24 -2.515 9.145 -7.327 1.00 0.00 C ATOM 343 O VAL A 24 -3.495 8.447 -7.578 1.00 0.00 O ATOM 344 CB VAL A 24 -2.983 10.174 -5.051 1.00 0.00 C ATOM 345 CG1 VAL A 24 -2.238 11.197 -4.193 1.00 0.00 C ATOM 346 CG2 VAL A 24 -4.017 10.928 -5.877 1.00 0.00 C ATOM 0 H VAL A 24 -0.551 10.694 -5.431 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.062 8.294 -5.436 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.499 9.455 -4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.957 11.792 -3.630 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.575 10.678 -3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.650 11.852 -4.836 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.643 11.528 -5.217 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.510 11.580 -6.588 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.640 10.216 -6.419 1.00 0.00 H new ATOM 356 N GLU A 25 -1.837 9.795 -8.278 1.00 0.00 N ATOM 357 CA GLU A 25 -2.226 9.731 -9.677 1.00 0.00 C ATOM 358 C GLU A 25 -1.662 8.489 -10.359 1.00 0.00 C ATOM 359 O GLU A 25 -2.266 7.990 -11.306 1.00 0.00 O ATOM 360 CB GLU A 25 -1.722 10.974 -10.406 1.00 0.00 C ATOM 361 CG GLU A 25 -2.377 12.238 -9.845 1.00 0.00 C ATOM 362 CD GLU A 25 -1.921 13.475 -10.615 1.00 0.00 C ATOM 363 OE1 GLU A 25 -2.565 13.789 -11.641 1.00 0.00 O ATOM 364 OE2 GLU A 25 -0.928 14.099 -10.174 1.00 0.00 O ATOM 0 H GLU A 25 -1.015 10.371 -8.097 1.00 0.00 H new ATOM 0 HA GLU A 25 -3.314 9.682 -9.719 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.639 11.045 -10.306 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.939 10.889 -11.471 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.462 12.147 -9.904 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.123 12.347 -8.791 1.00 0.00 H new ATOM 371 N ASP A 26 -0.516 7.982 -9.896 1.00 0.00 N ATOM 372 CA ASP A 26 0.063 6.783 -10.481 1.00 0.00 C ATOM 373 C ASP A 26 -0.659 5.547 -9.959 1.00 0.00 C ATOM 374 O ASP A 26 -0.844 4.579 -10.695 1.00 0.00 O ATOM 375 CB ASP A 26 1.552 6.700 -10.130 1.00 0.00 C ATOM 376 CG ASP A 26 2.373 7.807 -10.791 1.00 0.00 C ATOM 377 OD1 ASP A 26 1.971 8.262 -11.886 1.00 0.00 O ATOM 378 OD2 ASP A 26 3.403 8.192 -10.194 1.00 0.00 O ATOM 0 H ASP A 26 0.020 8.382 -9.126 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.048 6.829 -11.564 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.671 6.761 -9.048 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.941 5.730 -10.439 1.00 0.00 H new ATOM 383 N VAL A 27 -1.073 5.565 -8.690 1.00 0.00 N ATOM 384 CA VAL A 27 -1.752 4.421 -8.107 1.00 0.00 C ATOM 385 C VAL A 27 -3.163 4.278 -8.678 1.00 0.00 C ATOM 386 O VAL A 27 -3.611 3.159 -8.917 1.00 0.00 O ATOM 387 CB VAL A 27 -1.743 4.547 -6.581 1.00 0.00 C ATOM 388 CG1 VAL A 27 -2.559 5.742 -6.106 1.00 0.00 C ATOM 389 CG2 VAL A 27 -2.287 3.283 -5.925 1.00 0.00 C ATOM 0 H VAL A 27 -0.948 6.355 -8.057 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.222 3.505 -8.369 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.704 4.694 -6.287 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.527 5.795 -5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.143 6.657 -6.527 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.593 5.630 -6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.270 3.399 -4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.312 3.114 -6.255 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.669 2.431 -6.209 1.00 0.00 H new ATOM 399 N GLN A 28 -3.878 5.386 -8.906 1.00 0.00 N ATOM 400 CA GLN A 28 -5.201 5.301 -9.508 1.00 0.00 C ATOM 401 C GLN A 28 -5.089 4.907 -10.982 1.00 0.00 C ATOM 402 O GLN A 28 -6.031 4.355 -11.549 1.00 0.00 O ATOM 403 CB GLN A 28 -5.957 6.624 -9.331 1.00 0.00 C ATOM 404 CG GLN A 28 -5.269 7.774 -10.063 1.00 0.00 C ATOM 405 CD GLN A 28 -5.944 9.119 -9.797 1.00 0.00 C ATOM 406 OE1 GLN A 28 -6.356 9.806 -10.727 1.00 0.00 O ATOM 407 NE2 GLN A 28 -6.064 9.508 -8.530 1.00 0.00 N ATOM 0 H GLN A 28 -3.565 6.332 -8.686 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.773 4.525 -8.999 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.975 6.513 -9.704 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.031 6.861 -8.270 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.225 7.826 -9.753 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -5.273 7.574 -11.134 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.712 8.915 -7.779 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.508 10.399 -8.310 1.00 0.00 H new ATOM 416 N ASN A 29 -3.940 5.189 -11.604 1.00 0.00 N ATOM 417 CA ASN A 29 -3.656 4.760 -12.966 1.00 0.00 C ATOM 418 C ASN A 29 -3.400 3.251 -13.033 1.00 0.00 C ATOM 419 O ASN A 29 -3.609 2.643 -14.082 1.00 0.00 O ATOM 420 CB ASN A 29 -2.440 5.546 -13.473 1.00 0.00 C ATOM 421 CG ASN A 29 -1.421 4.671 -14.190 1.00 0.00 C ATOM 422 OD1 ASN A 29 -1.444 4.538 -15.411 1.00 0.00 O ATOM 423 ND2 ASN A 29 -0.518 4.069 -13.421 1.00 0.00 N ATOM 0 H ASN A 29 -3.184 5.721 -11.173 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.520 4.961 -13.600 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.778 6.330 -14.151 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.957 6.040 -12.630 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.192 3.469 -13.842 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.535 4.207 -12.411 1.00 0.00 H new ATOM 430 N PHE A 30 -2.950 2.641 -11.932 1.00 0.00 N ATOM 431 CA PHE A 30 -2.586 1.231 -11.936 1.00 0.00 C ATOM 432 C PHE A 30 -3.754 0.326 -11.534 1.00 0.00 C ATOM 433 O PHE A 30 -3.855 -0.796 -12.028 1.00 0.00 O ATOM 434 CB PHE A 30 -1.393 1.035 -11.006 1.00 0.00 C ATOM 435 CG PHE A 30 -1.010 -0.412 -10.813 1.00 0.00 C ATOM 436 CD1 PHE A 30 -0.240 -1.075 -11.779 1.00 0.00 C ATOM 437 CD2 PHE A 30 -1.430 -1.093 -9.665 1.00 0.00 C ATOM 438 CE1 PHE A 30 0.104 -2.422 -11.596 1.00 0.00 C ATOM 439 CE2 PHE A 30 -1.098 -2.440 -9.487 1.00 0.00 C ATOM 440 CZ PHE A 30 -0.324 -3.105 -10.449 1.00 0.00 C ATOM 0 H PHE A 30 -2.831 3.105 -11.031 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.318 0.942 -12.952 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.537 1.579 -11.407 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.623 1.474 -10.035 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.088 -0.549 -12.663 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.012 -0.578 -8.915 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.699 -2.933 -12.339 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.438 -2.968 -8.608 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.058 -4.142 -10.306 1.00 0.00 H new ATOM 450 N LEU A 31 -4.637 0.793 -10.648 1.00 0.00 N ATOM 451 CA LEU A 31 -5.852 0.063 -10.309 1.00 0.00 C ATOM 452 C LEU A 31 -6.963 0.552 -11.239 1.00 0.00 C ATOM 453 O LEU A 31 -8.033 0.965 -10.794 1.00 0.00 O ATOM 454 CB LEU A 31 -6.221 0.214 -8.824 1.00 0.00 C ATOM 455 CG LEU A 31 -5.231 -0.415 -7.833 1.00 0.00 C ATOM 456 CD1 LEU A 31 -4.678 -1.747 -8.332 1.00 0.00 C ATOM 457 CD2 LEU A 31 -4.090 0.543 -7.527 1.00 0.00 C ATOM 0 H LEU A 31 -4.529 1.678 -10.153 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.697 -1.006 -10.454 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.312 1.276 -8.596 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.203 -0.232 -8.664 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.787 -0.613 -6.917 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.983 -2.151 -7.596 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.499 -2.449 -8.480 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.157 -1.594 -9.277 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.401 0.076 -6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.559 0.783 -8.448 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.490 1.458 -7.090 1.00 0.00 H new ATOM 469 N SER A 32 -6.683 0.496 -12.546 1.00 0.00 N ATOM 470 CA SER A 32 -7.517 1.020 -13.622 1.00 0.00 C ATOM 471 C SER A 32 -8.874 0.323 -13.767 1.00 0.00 C ATOM 472 O SER A 32 -9.583 0.566 -14.744 1.00 0.00 O ATOM 473 CB SER A 32 -6.734 0.918 -14.928 1.00 0.00 C ATOM 474 OG SER A 32 -6.396 -0.430 -15.188 1.00 0.00 O ATOM 0 H SER A 32 -5.827 0.063 -12.894 1.00 0.00 H new ATOM 0 HA SER A 32 -7.751 2.055 -13.372 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.329 1.317 -15.750 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.829 1.523 -14.867 1.00 0.00 H new ATOM 0 HG SER A 32 -5.895 -0.485 -16.029 1.00 0.00 H new ATOM 480 N ASP A 33 -9.242 -0.537 -12.817 1.00 0.00 N ATOM 481 CA ASP A 33 -10.519 -1.241 -12.830 1.00 0.00 C ATOM 482 C ASP A 33 -11.245 -1.051 -11.501 1.00 0.00 C ATOM 483 O ASP A 33 -12.293 -1.652 -11.278 1.00 0.00 O ATOM 484 CB ASP A 33 -10.295 -2.736 -13.079 1.00 0.00 C ATOM 485 CG ASP A 33 -9.405 -2.996 -14.292 1.00 0.00 C ATOM 486 OD1 ASP A 33 -9.923 -2.878 -15.425 1.00 0.00 O ATOM 487 OD2 ASP A 33 -8.215 -3.311 -14.074 1.00 0.00 O ATOM 0 H ASP A 33 -8.657 -0.764 -12.013 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.130 -0.829 -13.633 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.841 -3.185 -12.196 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.258 -3.225 -13.226 1.00 0.00 H new ATOM 492 N CYS A 34 -10.690 -0.217 -10.618 1.00 0.00 N ATOM 493 CA CYS A 34 -11.155 -0.074 -9.251 1.00 0.00 C ATOM 494 C CYS A 34 -11.485 1.381 -8.930 1.00 0.00 C ATOM 495 O CYS A 34 -11.404 2.256 -9.790 1.00 0.00 O ATOM 496 CB CYS A 34 -10.041 -0.569 -8.327 1.00 0.00 C ATOM 497 SG CYS A 34 -9.622 -2.288 -8.718 1.00 0.00 S ATOM 0 H CYS A 34 -9.896 0.382 -10.843 1.00 0.00 H new ATOM 0 HA CYS A 34 -12.066 -0.656 -9.111 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -9.159 0.062 -8.438 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.360 -0.492 -7.287 1.00 0.00 H new ATOM 0 HG CYS A 34 -9.889 -3.043 -7.694 1.00 0.00 H new ATOM 503 N THR A 35 -11.860 1.628 -7.673 1.00 0.00 N ATOM 504 CA THR A 35 -12.166 2.953 -7.167 1.00 0.00 C ATOM 505 C THR A 35 -11.464 3.121 -5.827 1.00 0.00 C ATOM 506 O THR A 35 -11.589 2.272 -4.949 1.00 0.00 O ATOM 507 CB THR A 35 -13.681 3.093 -7.005 1.00 0.00 C ATOM 508 OG1 THR A 35 -14.306 3.035 -8.269 1.00 0.00 O ATOM 509 CG2 THR A 35 -14.043 4.416 -6.337 1.00 0.00 C ATOM 0 H THR A 35 -11.959 0.894 -6.971 1.00 0.00 H new ATOM 0 HA THR A 35 -11.822 3.723 -7.857 1.00 0.00 H new ATOM 0 HB THR A 35 -14.027 2.273 -6.376 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.276 3.124 -8.159 1.00 0.00 H new ATOM 0 HG21 THR A 35 -15.126 4.488 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 35 -13.582 4.464 -5.351 1.00 0.00 H new ATOM 0 HG23 THR A 35 -13.680 5.243 -6.947 1.00 0.00 H new ATOM 517 N ILE A 36 -10.726 4.223 -5.684 1.00 0.00 N ATOM 518 CA ILE A 36 -9.906 4.527 -4.516 1.00 0.00 C ATOM 519 C ILE A 36 -10.768 5.197 -3.445 1.00 0.00 C ATOM 520 O ILE A 36 -10.356 6.162 -2.804 1.00 0.00 O ATOM 521 CB ILE A 36 -8.680 5.352 -4.954 1.00 0.00 C ATOM 522 CG1 ILE A 36 -7.861 4.575 -5.998 1.00 0.00 C ATOM 523 CG2 ILE A 36 -7.749 5.673 -3.784 1.00 0.00 C ATOM 524 CD1 ILE A 36 -8.287 4.918 -7.427 1.00 0.00 C ATOM 0 H ILE A 36 -10.683 4.948 -6.400 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.514 3.618 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 36 -9.068 6.283 -5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.802 4.801 -5.871 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.981 3.505 -5.830 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.901 6.255 -4.143 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.292 6.248 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.390 4.745 -3.340 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.684 4.348 -8.133 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.339 4.667 -7.563 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.142 5.984 -7.604 1.00 0.00 H new ATOM 536 N HIS A 37 -11.982 4.668 -3.260 1.00 0.00 N ATOM 537 CA HIS A 37 -13.003 5.178 -2.350 1.00 0.00 C ATOM 538 C HIS A 37 -13.446 6.617 -2.667 1.00 0.00 C ATOM 539 O HIS A 37 -14.515 7.041 -2.233 1.00 0.00 O ATOM 540 CB HIS A 37 -12.502 5.002 -0.919 1.00 0.00 C ATOM 541 CG HIS A 37 -13.592 5.096 0.116 1.00 0.00 C ATOM 542 ND1 HIS A 37 -14.222 4.036 0.725 1.00 0.00 N ATOM 543 CD2 HIS A 37 -14.141 6.240 0.630 1.00 0.00 C ATOM 544 CE1 HIS A 37 -15.129 4.533 1.584 1.00 0.00 C ATOM 545 NE2 HIS A 37 -15.118 5.878 1.564 1.00 0.00 N ATOM 0 H HIS A 37 -12.289 3.836 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 37 -13.916 4.597 -2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -12.011 4.033 -0.831 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -11.748 5.761 -0.711 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -14.034 3.048 0.555 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -13.867 7.249 0.361 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -15.778 3.934 2.205 1.00 0.00 H new ATOM 553 N ASP A 38 -12.631 7.362 -3.419 1.00 0.00 N ATOM 554 CA ASP A 38 -12.912 8.709 -3.900 1.00 0.00 C ATOM 555 C ASP A 38 -12.089 8.972 -5.162 1.00 0.00 C ATOM 556 O ASP A 38 -12.559 9.625 -6.091 1.00 0.00 O ATOM 557 CB ASP A 38 -12.510 9.736 -2.842 1.00 0.00 C ATOM 558 CG ASP A 38 -13.472 9.762 -1.656 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.634 10.182 -1.865 1.00 0.00 O ATOM 560 OD2 ASP A 38 -13.040 9.363 -0.552 1.00 0.00 O ATOM 0 H ASP A 38 -11.717 7.023 -3.720 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.978 8.795 -4.111 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -11.505 9.511 -2.485 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.473 10.726 -3.297 1.00 0.00 H new ATOM 565 N GLY A 39 -10.854 8.455 -5.184 1.00 0.00 N ATOM 566 CA GLY A 39 -9.960 8.519 -6.332 1.00 0.00 C ATOM 567 C GLY A 39 -8.620 9.133 -5.953 1.00 0.00 C ATOM 568 O GLY A 39 -7.564 8.668 -6.375 1.00 0.00 O ATOM 0 H GLY A 39 -10.446 7.972 -4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.804 7.517 -6.731 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -10.422 9.109 -7.124 1.00 0.00 H new ATOM 572 N ALA A 40 -8.693 10.186 -5.145 1.00 0.00 N ATOM 573 CA ALA A 40 -7.553 10.963 -4.686 1.00 0.00 C ATOM 574 C ALA A 40 -7.760 11.409 -3.239 1.00 0.00 C ATOM 575 O ALA A 40 -7.026 12.257 -2.734 1.00 0.00 O ATOM 576 CB ALA A 40 -7.400 12.174 -5.602 1.00 0.00 C ATOM 0 H ALA A 40 -9.581 10.532 -4.780 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.649 10.355 -4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.549 12.772 -5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.235 11.837 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.306 12.779 -5.560 1.00 0.00 H new ATOM 582 N ALA A 41 -8.765 10.829 -2.576 1.00 0.00 N ATOM 583 CA ALA A 41 -9.106 11.153 -1.196 1.00 0.00 C ATOM 584 C ALA A 41 -9.200 9.887 -0.338 1.00 0.00 C ATOM 585 O ALA A 41 -9.786 9.905 0.742 1.00 0.00 O ATOM 586 CB ALA A 41 -10.391 11.980 -1.164 1.00 0.00 C ATOM 0 H ALA A 41 -9.367 10.116 -2.989 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.310 11.757 -0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.643 12.221 -0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.244 12.902 -1.726 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.203 11.408 -1.612 1.00 0.00 H new ATOM 592 N GLY A 42 -8.615 8.789 -0.832 1.00 0.00 N ATOM 593 CA GLY A 42 -8.547 7.518 -0.125 1.00 0.00 C ATOM 594 C GLY A 42 -7.148 6.914 -0.237 1.00 0.00 C ATOM 595 O GLY A 42 -6.925 5.777 0.175 1.00 0.00 O ATOM 0 H GLY A 42 -8.170 8.765 -1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.802 7.665 0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.282 6.826 -0.538 1.00 0.00 H new ATOM 599 N VAL A 43 -6.201 7.676 -0.800 1.00 0.00 N ATOM 600 CA VAL A 43 -4.815 7.253 -0.935 1.00 0.00 C ATOM 601 C VAL A 43 -4.114 7.324 0.425 1.00 0.00 C ATOM 602 O VAL A 43 -4.579 8.020 1.327 1.00 0.00 O ATOM 603 CB VAL A 43 -4.108 8.164 -1.954 1.00 0.00 C ATOM 604 CG1 VAL A 43 -3.744 9.508 -1.322 1.00 0.00 C ATOM 605 CG2 VAL A 43 -2.849 7.476 -2.478 1.00 0.00 C ATOM 0 H VAL A 43 -6.384 8.607 -1.174 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.776 6.223 -1.288 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.791 8.349 -2.783 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.245 10.135 -2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.651 10.005 -0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.076 9.343 -0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.353 8.126 -3.199 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.173 7.273 -1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.122 6.538 -2.962 1.00 0.00 H new ATOM 615 N HIS A 44 -2.998 6.607 0.575 1.00 0.00 N ATOM 616 CA HIS A 44 -2.153 6.684 1.759 1.00 0.00 C ATOM 617 C HIS A 44 -0.708 6.371 1.390 1.00 0.00 C ATOM 618 O HIS A 44 -0.455 5.688 0.400 1.00 0.00 O ATOM 619 CB HIS A 44 -2.612 5.672 2.807 1.00 0.00 C ATOM 620 CG HIS A 44 -3.837 6.091 3.569 1.00 0.00 C ATOM 621 ND1 HIS A 44 -3.918 7.102 4.498 1.00 0.00 N ATOM 622 CD2 HIS A 44 -5.080 5.532 3.469 1.00 0.00 C ATOM 623 CE1 HIS A 44 -5.185 7.142 4.947 1.00 0.00 C ATOM 624 NE2 HIS A 44 -5.936 6.202 4.349 1.00 0.00 N ATOM 0 H HIS A 44 -2.657 5.953 -0.130 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.227 7.693 2.163 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.811 4.720 2.315 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.799 5.502 3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.354 4.713 2.821 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.550 7.837 5.689 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.927 6.015 4.505 1.00 0.00 H new ATOM 632 N PHE A 45 0.236 6.872 2.192 1.00 0.00 N ATOM 633 CA PHE A 45 1.661 6.641 2.004 1.00 0.00 C ATOM 634 C PHE A 45 2.346 6.570 3.367 1.00 0.00 C ATOM 635 O PHE A 45 1.742 6.899 4.387 1.00 0.00 O ATOM 636 CB PHE A 45 2.253 7.764 1.152 1.00 0.00 C ATOM 637 CG PHE A 45 1.700 7.787 -0.256 1.00 0.00 C ATOM 638 CD1 PHE A 45 2.185 6.884 -1.212 1.00 0.00 C ATOM 639 CD2 PHE A 45 0.701 8.705 -0.605 1.00 0.00 C ATOM 640 CE1 PHE A 45 1.647 6.873 -2.506 1.00 0.00 C ATOM 641 CE2 PHE A 45 0.167 8.697 -1.899 1.00 0.00 C ATOM 642 CZ PHE A 45 0.630 7.773 -2.848 1.00 0.00 C ATOM 0 H PHE A 45 0.023 7.457 3.000 1.00 0.00 H new ATOM 0 HA PHE A 45 1.821 5.696 1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 45 2.052 8.722 1.632 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.336 7.649 1.110 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.975 6.195 -0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.343 9.418 0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.016 6.171 -3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.604 9.404 -2.168 1.00 0.00 H new ATOM 0 HZ PHE A 45 0.203 7.756 -3.840 1.00 0.00 H new ATOM 652 N ILE A 46 3.609 6.137 3.384 1.00 0.00 N ATOM 653 CA ILE A 46 4.343 5.902 4.620 1.00 0.00 C ATOM 654 C ILE A 46 5.770 6.420 4.451 1.00 0.00 C ATOM 655 O ILE A 46 6.405 6.169 3.428 1.00 0.00 O ATOM 656 CB ILE A 46 4.330 4.403 4.936 1.00 0.00 C ATOM 657 CG1 ILE A 46 2.900 3.857 4.831 1.00 0.00 C ATOM 658 CG2 ILE A 46 4.882 4.154 6.345 1.00 0.00 C ATOM 659 CD1 ILE A 46 2.875 2.347 5.013 1.00 0.00 C ATOM 0 H ILE A 46 4.147 5.941 2.540 1.00 0.00 H new ATOM 0 HA ILE A 46 3.877 6.430 5.452 1.00 0.00 H new ATOM 0 HB ILE A 46 4.962 3.887 4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.271 4.328 5.587 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.479 4.116 3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.868 3.085 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.906 4.522 6.405 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.265 4.678 7.075 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.849 1.988 4.934 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.485 1.877 4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.274 2.092 5.995 1.00 0.00 H new ATOM 826 N ALA A 57 2.817 2.053 0.690 1.00 0.00 N ATOM 827 CA ALA A 57 1.518 2.707 0.700 1.00 0.00 C ATOM 828 C ALA A 57 0.349 1.743 0.923 1.00 0.00 C ATOM 829 O ALA A 57 0.525 0.529 1.032 1.00 0.00 O ATOM 830 CB ALA A 57 1.359 3.384 -0.662 1.00 0.00 C ATOM 0 HA ALA A 57 1.489 3.411 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.395 3.892 -0.706 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.159 4.111 -0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.409 2.633 -1.450 1.00 0.00 H new ATOM 836 N PHE A 58 -0.857 2.318 0.988 1.00 0.00 N ATOM 837 CA PHE A 58 -2.122 1.596 1.047 1.00 0.00 C ATOM 838 C PHE A 58 -3.126 2.287 0.128 1.00 0.00 C ATOM 839 O PHE A 58 -2.892 3.407 -0.324 1.00 0.00 O ATOM 840 CB PHE A 58 -2.703 1.594 2.463 1.00 0.00 C ATOM 841 CG PHE A 58 -1.868 0.942 3.535 1.00 0.00 C ATOM 842 CD1 PHE A 58 -1.828 -0.452 3.673 1.00 0.00 C ATOM 843 CD2 PHE A 58 -1.137 1.753 4.406 1.00 0.00 C ATOM 844 CE1 PHE A 58 -1.075 -1.031 4.707 1.00 0.00 C ATOM 845 CE2 PHE A 58 -0.400 1.177 5.443 1.00 0.00 C ATOM 846 CZ PHE A 58 -0.367 -0.215 5.601 1.00 0.00 C ATOM 0 H PHE A 58 -0.978 3.331 1.001 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.938 0.567 0.740 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.888 2.627 2.757 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.671 1.093 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.375 -1.080 2.985 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.142 2.825 4.278 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.041 -2.105 4.814 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.148 1.808 6.127 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.200 -0.657 6.407 1.00 0.00 H new ATOM 856 N VAL A 59 -4.246 1.616 -0.146 1.00 0.00 N ATOM 857 CA VAL A 59 -5.293 2.146 -1.004 1.00 0.00 C ATOM 858 C VAL A 59 -6.651 1.672 -0.497 1.00 0.00 C ATOM 859 O VAL A 59 -6.960 0.485 -0.563 1.00 0.00 O ATOM 860 CB VAL A 59 -5.078 1.662 -2.445 1.00 0.00 C ATOM 861 CG1 VAL A 59 -6.130 2.260 -3.376 1.00 0.00 C ATOM 862 CG2 VAL A 59 -3.705 2.074 -2.976 1.00 0.00 C ATOM 0 H VAL A 59 -4.448 0.687 0.225 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.260 3.235 -0.986 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.155 0.575 -2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.960 1.905 -4.392 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.123 1.955 -3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.059 3.347 -3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.587 1.715 -3.998 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.620 3.161 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.927 1.641 -2.347 1.00 0.00 H new ATOM 872 N GLU A 60 -7.466 2.600 0.014 1.00 0.00 N ATOM 873 CA GLU A 60 -8.835 2.283 0.386 1.00 0.00 C ATOM 874 C GLU A 60 -9.660 2.137 -0.888 1.00 0.00 C ATOM 875 O GLU A 60 -9.348 2.766 -1.898 1.00 0.00 O ATOM 876 CB GLU A 60 -9.436 3.403 1.238 1.00 0.00 C ATOM 877 CG GLU A 60 -8.701 3.564 2.566 1.00 0.00 C ATOM 878 CD GLU A 60 -9.403 4.603 3.438 1.00 0.00 C ATOM 879 OE1 GLU A 60 -9.270 5.807 3.126 1.00 0.00 O ATOM 880 OE2 GLU A 60 -10.069 4.185 4.413 1.00 0.00 O ATOM 0 H GLU A 60 -7.197 3.570 0.176 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.844 1.359 0.964 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.396 4.341 0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.488 3.190 1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.664 2.607 3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.670 3.868 2.384 1.00 0.00 H new ATOM 887 N LEU A 61 -10.712 1.315 -0.852 1.00 0.00 N ATOM 888 CA LEU A 61 -11.580 1.142 -2.008 1.00 0.00 C ATOM 889 C LEU A 61 -13.046 1.297 -1.624 1.00 0.00 C ATOM 890 O LEU A 61 -13.372 1.578 -0.470 1.00 0.00 O ATOM 891 CB LEU A 61 -11.363 -0.229 -2.652 1.00 0.00 C ATOM 892 CG LEU A 61 -9.882 -0.575 -2.848 1.00 0.00 C ATOM 893 CD1 LEU A 61 -9.753 -2.070 -3.094 1.00 0.00 C ATOM 894 CD2 LEU A 61 -9.312 0.158 -4.061 1.00 0.00 C ATOM 0 H LEU A 61 -10.978 0.763 -0.036 1.00 0.00 H new ATOM 0 HA LEU A 61 -11.322 1.919 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -11.829 -0.993 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.866 -0.253 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 61 -9.334 -0.275 -1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -8.703 -2.326 -3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.148 -2.615 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -10.316 -2.342 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -8.260 -0.102 -4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -9.863 -0.134 -4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -9.405 1.234 -3.913 1.00 0.00 H new ATOM 906 N GLY A 62 -13.932 1.113 -2.606 1.00 0.00 N ATOM 907 CA GLY A 62 -15.354 1.324 -2.420 1.00 0.00 C ATOM 908 C GLY A 62 -16.122 0.061 -2.035 1.00 0.00 C ATOM 909 O GLY A 62 -17.085 0.153 -1.277 1.00 0.00 O ATOM 0 H GLY A 62 -13.676 0.814 -3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.501 2.077 -1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -15.775 1.727 -3.341 1.00 0.00 H new ATOM 913 N SER A 63 -15.717 -1.109 -2.543 1.00 0.00 N ATOM 914 CA SER A 63 -16.439 -2.353 -2.285 1.00 0.00 C ATOM 915 C SER A 63 -15.523 -3.570 -2.369 1.00 0.00 C ATOM 916 O SER A 63 -14.369 -3.470 -2.782 1.00 0.00 O ATOM 917 CB SER A 63 -17.559 -2.521 -3.317 1.00 0.00 C ATOM 918 OG SER A 63 -18.524 -1.497 -3.194 1.00 0.00 O ATOM 0 H SER A 63 -14.893 -1.217 -3.135 1.00 0.00 H new ATOM 0 HA SER A 63 -16.845 -2.290 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 63 -17.136 -2.507 -4.322 1.00 0.00 H new ATOM 0 HB3 SER A 63 -18.036 -3.492 -3.185 1.00 0.00 H new ATOM 0 HG SER A 63 -19.226 -1.627 -3.865 1.00 0.00 H new ATOM 924 N GLU A 64 -16.053 -4.731 -1.971 1.00 0.00 N ATOM 925 CA GLU A 64 -15.342 -6.000 -2.043 1.00 0.00 C ATOM 926 C GLU A 64 -14.943 -6.323 -3.482 1.00 0.00 C ATOM 927 O GLU A 64 -13.951 -7.008 -3.717 1.00 0.00 O ATOM 928 CB GLU A 64 -16.260 -7.101 -1.507 1.00 0.00 C ATOM 929 CG GLU A 64 -15.600 -8.474 -1.609 1.00 0.00 C ATOM 930 CD GLU A 64 -16.495 -9.553 -1.005 1.00 0.00 C ATOM 931 OE1 GLU A 64 -16.430 -9.734 0.233 1.00 0.00 O ATOM 932 OE2 GLU A 64 -17.238 -10.190 -1.783 1.00 0.00 O ATOM 0 H GLU A 64 -16.995 -4.811 -1.588 1.00 0.00 H new ATOM 0 HA GLU A 64 -14.432 -5.935 -1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -16.512 -6.893 -0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -17.195 -7.102 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -15.396 -8.708 -2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -14.640 -8.460 -1.092 1.00 0.00 H new ATOM 939 N ASP A 65 -15.708 -5.834 -4.457 1.00 0.00 N ATOM 940 CA ASP A 65 -15.400 -6.120 -5.845 1.00 0.00 C ATOM 941 C ASP A 65 -14.134 -5.382 -6.277 1.00 0.00 C ATOM 942 O ASP A 65 -13.422 -5.844 -7.166 1.00 0.00 O ATOM 943 CB ASP A 65 -16.593 -5.712 -6.709 1.00 0.00 C ATOM 944 CG ASP A 65 -16.422 -6.151 -8.160 1.00 0.00 C ATOM 945 OD1 ASP A 65 -16.206 -7.364 -8.376 1.00 0.00 O ATOM 946 OD2 ASP A 65 -16.510 -5.268 -9.043 1.00 0.00 O ATOM 0 H ASP A 65 -16.530 -5.249 -4.310 1.00 0.00 H new ATOM 0 HA ASP A 65 -15.215 -7.187 -5.968 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -17.503 -6.152 -6.302 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -16.717 -4.630 -6.669 1.00 0.00 H new ATOM 951 N ASP A 66 -13.844 -4.234 -5.654 1.00 0.00 N ATOM 952 CA ASP A 66 -12.667 -3.450 -5.986 1.00 0.00 C ATOM 953 C ASP A 66 -11.415 -4.083 -5.389 1.00 0.00 C ATOM 954 O ASP A 66 -10.363 -4.067 -6.024 1.00 0.00 O ATOM 955 CB ASP A 66 -12.845 -2.036 -5.434 1.00 0.00 C ATOM 956 CG ASP A 66 -13.992 -1.302 -6.121 1.00 0.00 C ATOM 957 OD1 ASP A 66 -13.789 -0.877 -7.279 1.00 0.00 O ATOM 958 OD2 ASP A 66 -15.059 -1.173 -5.481 1.00 0.00 O ATOM 0 H ASP A 66 -14.418 -3.832 -4.913 1.00 0.00 H new ATOM 0 HA ASP A 66 -12.550 -3.417 -7.069 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -13.035 -2.085 -4.362 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -11.921 -1.474 -5.569 1.00 0.00 H new ATOM 963 N VAL A 67 -11.508 -4.642 -4.178 1.00 0.00 N ATOM 964 CA VAL A 67 -10.343 -5.261 -3.557 1.00 0.00 C ATOM 965 C VAL A 67 -9.970 -6.518 -4.322 1.00 0.00 C ATOM 966 O VAL A 67 -8.787 -6.780 -4.518 1.00 0.00 O ATOM 967 CB VAL A 67 -10.572 -5.537 -2.062 1.00 0.00 C ATOM 968 CG1 VAL A 67 -11.968 -6.047 -1.744 1.00 0.00 C ATOM 969 CG2 VAL A 67 -9.574 -6.554 -1.514 1.00 0.00 C ATOM 0 H VAL A 67 -12.362 -4.677 -3.621 1.00 0.00 H new ATOM 0 HA VAL A 67 -9.505 -4.565 -3.608 1.00 0.00 H new ATOM 0 HB VAL A 67 -10.435 -4.567 -1.585 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -12.057 -6.220 -0.671 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -12.705 -5.307 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -12.145 -6.981 -2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -9.770 -6.721 -0.455 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -9.678 -7.494 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.560 -6.173 -1.640 1.00 0.00 H new ATOM 979 N LYS A 68 -10.954 -7.303 -4.761 1.00 0.00 N ATOM 980 CA LYS A 68 -10.667 -8.486 -5.547 1.00 0.00 C ATOM 981 C LYS A 68 -9.973 -8.102 -6.852 1.00 0.00 C ATOM 982 O LYS A 68 -9.012 -8.756 -7.253 1.00 0.00 O ATOM 983 CB LYS A 68 -11.975 -9.225 -5.815 1.00 0.00 C ATOM 984 CG LYS A 68 -12.472 -9.892 -4.532 1.00 0.00 C ATOM 985 CD LYS A 68 -13.819 -10.563 -4.795 1.00 0.00 C ATOM 986 CE LYS A 68 -14.319 -11.278 -3.540 1.00 0.00 C ATOM 987 NZ LYS A 68 -13.456 -12.421 -3.184 1.00 0.00 N ATOM 0 H LYS A 68 -11.945 -7.137 -4.584 1.00 0.00 H new ATOM 0 HA LYS A 68 -9.991 -9.142 -4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -12.726 -8.528 -6.187 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -11.825 -9.976 -6.591 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -11.747 -10.630 -4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.572 -9.151 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.548 -9.816 -5.109 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -13.722 -11.277 -5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -14.352 -10.574 -2.709 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.338 -11.628 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -13.942 -13.019 -2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -13.252 -12.981 -4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.565 -12.070 -2.779 1.00 0.00 H new ATOM 1001 N MET A 69 -10.453 -7.047 -7.515 1.00 0.00 N ATOM 1002 CA MET A 69 -9.894 -6.611 -8.787 1.00 0.00 C ATOM 1003 C MET A 69 -8.502 -6.001 -8.636 1.00 0.00 C ATOM 1004 O MET A 69 -7.713 -6.053 -9.579 1.00 0.00 O ATOM 1005 CB MET A 69 -10.843 -5.611 -9.443 1.00 0.00 C ATOM 1006 CG MET A 69 -12.021 -6.357 -10.073 1.00 0.00 C ATOM 1007 SD MET A 69 -13.064 -5.345 -11.154 1.00 0.00 S ATOM 1008 CE MET A 69 -13.465 -4.005 -10.008 1.00 0.00 C ATOM 0 H MET A 69 -11.233 -6.479 -7.185 1.00 0.00 H new ATOM 0 HA MET A 69 -9.784 -7.492 -9.420 1.00 0.00 H new ATOM 0 HB2 MET A 69 -11.205 -4.899 -8.702 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.314 -5.038 -10.204 1.00 0.00 H new ATOM 0 HG2 MET A 69 -11.635 -7.199 -10.647 1.00 0.00 H new ATOM 0 HG3 MET A 69 -12.640 -6.771 -9.277 1.00 0.00 H new ATOM 0 HE1 MET A 69 -14.108 -3.280 -10.507 1.00 0.00 H new ATOM 0 HE2 MET A 69 -13.983 -4.412 -9.139 1.00 0.00 H new ATOM 0 HE3 MET A 69 -12.546 -3.515 -9.686 1.00 0.00 H new ATOM 1018 N ALA A 70 -8.183 -5.424 -7.475 1.00 0.00 N ATOM 1019 CA ALA A 70 -6.856 -4.882 -7.231 1.00 0.00 C ATOM 1020 C ALA A 70 -5.829 -6.006 -7.076 1.00 0.00 C ATOM 1021 O ALA A 70 -4.657 -5.827 -7.403 1.00 0.00 O ATOM 1022 CB ALA A 70 -6.898 -4.019 -5.971 1.00 0.00 C ATOM 0 H ALA A 70 -8.830 -5.323 -6.693 1.00 0.00 H new ATOM 0 HA ALA A 70 -6.554 -4.273 -8.083 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -5.907 -3.607 -5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -7.608 -3.204 -6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -7.208 -4.629 -5.123 1.00 0.00 H new ATOM 1028 N LEU A 71 -6.266 -7.166 -6.576 1.00 0.00 N ATOM 1029 CA LEU A 71 -5.408 -8.323 -6.380 1.00 0.00 C ATOM 1030 C LEU A 71 -5.153 -9.068 -7.694 1.00 0.00 C ATOM 1031 O LEU A 71 -4.208 -9.846 -7.785 1.00 0.00 O ATOM 1032 CB LEU A 71 -6.069 -9.244 -5.353 1.00 0.00 C ATOM 1033 CG LEU A 71 -6.247 -8.516 -4.015 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -7.133 -9.336 -3.085 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -4.907 -8.258 -3.339 1.00 0.00 C ATOM 0 H LEU A 71 -7.234 -7.323 -6.296 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.436 -7.991 -6.015 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.038 -9.577 -5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.459 -10.136 -5.210 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.719 -7.556 -4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.252 -8.809 -2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.110 -9.479 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.671 -10.307 -2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.070 -7.741 -2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.405 -9.207 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.285 -7.641 -3.988 1.00 0.00 H new ATOM 1047 N LYS A 72 -5.986 -8.839 -8.716 1.00 0.00 N ATOM 1048 CA LYS A 72 -5.806 -9.465 -10.027 1.00 0.00 C ATOM 1049 C LYS A 72 -4.538 -9.006 -10.749 1.00 0.00 C ATOM 1050 O LYS A 72 -4.194 -9.573 -11.785 1.00 0.00 O ATOM 1051 CB LYS A 72 -7.001 -9.173 -10.936 1.00 0.00 C ATOM 1052 CG LYS A 72 -8.324 -9.687 -10.369 1.00 0.00 C ATOM 1053 CD LYS A 72 -8.275 -11.183 -10.049 1.00 0.00 C ATOM 1054 CE LYS A 72 -9.601 -11.639 -9.443 1.00 0.00 C ATOM 1055 NZ LYS A 72 -10.703 -11.556 -10.420 1.00 0.00 N ATOM 0 H LYS A 72 -6.795 -8.221 -8.657 1.00 0.00 H new ATOM 0 HA LYS A 72 -5.718 -10.533 -9.828 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -7.074 -8.097 -11.096 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -6.829 -9.629 -11.911 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -8.569 -9.132 -9.464 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -9.123 -9.497 -11.086 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -8.068 -11.750 -10.957 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -7.460 -11.387 -9.354 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -9.505 -12.665 -9.088 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -9.836 -11.022 -8.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -11.530 -12.071 -10.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -10.957 -10.559 -10.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -10.401 -11.979 -11.321 1.00 0.00 H new ATOM 1069 N LYS A 73 -3.839 -7.993 -10.224 1.00 0.00 N ATOM 1070 CA LYS A 73 -2.613 -7.491 -10.830 1.00 0.00 C ATOM 1071 C LYS A 73 -1.531 -7.298 -9.776 1.00 0.00 C ATOM 1072 O LYS A 73 -0.625 -6.480 -9.930 1.00 0.00 O ATOM 1073 CB LYS A 73 -2.889 -6.211 -11.621 1.00 0.00 C ATOM 1074 CG LYS A 73 -3.306 -5.058 -10.711 1.00 0.00 C ATOM 1075 CD LYS A 73 -4.823 -4.911 -10.580 1.00 0.00 C ATOM 1076 CE LYS A 73 -5.506 -4.568 -11.909 1.00 0.00 C ATOM 1077 NZ LYS A 73 -4.900 -3.390 -12.561 1.00 0.00 N ATOM 0 H LYS A 73 -4.111 -7.504 -9.371 1.00 0.00 H new ATOM 0 HA LYS A 73 -2.240 -8.232 -11.537 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.996 -5.929 -12.178 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -3.675 -6.399 -12.353 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -2.876 -5.211 -9.721 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.890 -4.128 -11.099 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -5.241 -5.840 -10.192 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -5.046 -4.132 -9.851 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -5.442 -5.425 -12.580 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -6.565 -4.379 -11.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -5.557 -3.011 -13.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -4.705 -2.660 -11.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -4.011 -3.668 -13.024 1.00 0.00 H new ATOM 1091 N ASP A 74 -1.655 -8.075 -8.706 1.00 0.00 N ATOM 1092 CA ASP A 74 -0.786 -8.082 -7.540 1.00 0.00 C ATOM 1093 C ASP A 74 0.730 -8.045 -7.780 1.00 0.00 C ATOM 1094 O ASP A 74 1.461 -7.814 -6.819 1.00 0.00 O ATOM 1095 CB ASP A 74 -1.189 -9.268 -6.661 1.00 0.00 C ATOM 1096 CG ASP A 74 -1.107 -10.619 -7.376 1.00 0.00 C ATOM 1097 OD1 ASP A 74 -0.533 -10.679 -8.487 1.00 0.00 O ATOM 1098 OD2 ASP A 74 -1.629 -11.596 -6.793 1.00 0.00 O ATOM 0 H ASP A 74 -2.410 -8.756 -8.627 1.00 0.00 H new ATOM 0 HA ASP A 74 -0.948 -7.123 -7.047 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -0.545 -9.293 -5.782 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.208 -9.116 -6.306 1.00 0.00 H new ATOM 1103 N ARG A 75 1.231 -8.258 -9.005 1.00 0.00 N ATOM 1104 CA ARG A 75 2.665 -8.201 -9.278 1.00 0.00 C ATOM 1105 C ARG A 75 2.956 -7.648 -10.676 1.00 0.00 C ATOM 1106 O ARG A 75 4.063 -7.809 -11.187 1.00 0.00 O ATOM 1107 CB ARG A 75 3.219 -9.611 -9.109 1.00 0.00 C ATOM 1108 CG ARG A 75 4.718 -9.679 -8.838 1.00 0.00 C ATOM 1109 CD ARG A 75 5.102 -11.150 -8.750 1.00 0.00 C ATOM 1110 NE ARG A 75 6.555 -11.316 -8.639 1.00 0.00 N ATOM 1111 CZ ARG A 75 7.242 -11.256 -7.490 1.00 0.00 C ATOM 1112 NH1 ARG A 75 6.633 -11.059 -6.325 1.00 0.00 N ATOM 1113 NH2 ARG A 75 8.566 -11.396 -7.503 1.00 0.00 N ATOM 0 H ARG A 75 0.658 -8.472 -9.822 1.00 0.00 H new ATOM 0 HA ARG A 75 3.150 -7.518 -8.581 1.00 0.00 H new ATOM 0 HB2 ARG A 75 2.693 -10.097 -8.288 1.00 0.00 H new ATOM 0 HB3 ARG A 75 3.000 -10.183 -10.011 1.00 0.00 H new ATOM 0 HG2 ARG A 75 5.274 -9.185 -9.635 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.963 -9.163 -7.910 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.615 -11.604 -7.887 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.740 -11.676 -9.634 1.00 0.00 H new ATOM 0 HE ARG A 75 7.079 -11.489 -9.497 1.00 0.00 H new ATOM 0 HH11 ARG A 75 5.619 -10.949 -6.291 1.00 0.00 H new ATOM 0 HH12 ARG A 75 7.179 -11.017 -5.465 1.00 0.00 H new ATOM 0 HH21 ARG A 75 9.054 -11.548 -8.386 1.00 0.00 H new ATOM 0 HH22 ARG A 75 9.092 -11.351 -6.630 1.00 0.00 H new ATOM 1127 N GLU A 76 1.971 -6.997 -11.307 1.00 0.00 N ATOM 1128 CA GLU A 76 2.134 -6.437 -12.643 1.00 0.00 C ATOM 1129 C GLU A 76 3.041 -5.209 -12.635 1.00 0.00 C ATOM 1130 O GLU A 76 3.808 -4.979 -11.699 1.00 0.00 O ATOM 1131 CB GLU A 76 0.779 -6.062 -13.249 1.00 0.00 C ATOM 1132 CG GLU A 76 -0.155 -7.261 -13.303 1.00 0.00 C ATOM 1133 CD GLU A 76 0.508 -8.495 -13.916 1.00 0.00 C ATOM 1134 OE1 GLU A 76 0.896 -8.413 -15.103 1.00 0.00 O ATOM 1135 OE2 GLU A 76 0.620 -9.510 -13.195 1.00 0.00 O ATOM 0 H GLU A 76 1.046 -6.847 -10.904 1.00 0.00 H new ATOM 0 HA GLU A 76 2.602 -7.209 -13.254 1.00 0.00 H new ATOM 0 HB2 GLU A 76 0.321 -5.269 -12.658 1.00 0.00 H new ATOM 0 HB3 GLU A 76 0.925 -5.667 -14.254 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -0.494 -7.498 -12.295 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -1.040 -7.002 -13.884 1.00 0.00 H new ATOM 1142 N SER A 77 2.943 -4.414 -13.700 1.00 0.00 N ATOM 1143 CA SER A 77 3.736 -3.211 -13.880 1.00 0.00 C ATOM 1144 C SER A 77 2.905 -2.125 -14.559 1.00 0.00 C ATOM 1145 O SER A 77 1.918 -2.418 -15.231 1.00 0.00 O ATOM 1146 CB SER A 77 4.971 -3.544 -14.719 1.00 0.00 C ATOM 1147 OG SER A 77 4.584 -4.024 -15.990 1.00 0.00 O ATOM 0 H SER A 77 2.299 -4.595 -14.470 1.00 0.00 H new ATOM 0 HA SER A 77 4.053 -2.836 -12.907 1.00 0.00 H new ATOM 0 HB2 SER A 77 5.593 -2.656 -14.832 1.00 0.00 H new ATOM 0 HB3 SER A 77 5.575 -4.294 -14.208 1.00 0.00 H new ATOM 0 HG SER A 77 5.383 -4.232 -16.518 1.00 0.00 H new ATOM 1153 N MET A 78 3.308 -0.862 -14.381 1.00 0.00 N ATOM 1154 CA MET A 78 2.635 0.267 -15.013 1.00 0.00 C ATOM 1155 C MET A 78 3.004 0.371 -16.493 1.00 0.00 C ATOM 1156 O MET A 78 2.424 1.178 -17.218 1.00 0.00 O ATOM 1157 CB MET A 78 3.019 1.561 -14.291 1.00 0.00 C ATOM 1158 CG MET A 78 2.420 1.590 -12.888 1.00 0.00 C ATOM 1159 SD MET A 78 2.830 3.087 -11.955 1.00 0.00 S ATOM 1160 CE MET A 78 1.814 2.792 -10.487 1.00 0.00 C ATOM 0 H MET A 78 4.104 -0.600 -13.799 1.00 0.00 H new ATOM 0 HA MET A 78 1.559 0.110 -14.942 1.00 0.00 H new ATOM 0 HB2 MET A 78 4.104 1.642 -14.231 1.00 0.00 H new ATOM 0 HB3 MET A 78 2.666 2.421 -14.861 1.00 0.00 H new ATOM 0 HG2 MET A 78 1.336 1.504 -12.963 1.00 0.00 H new ATOM 0 HG3 MET A 78 2.771 0.719 -12.334 1.00 0.00 H new ATOM 0 HE1 MET A 78 2.128 3.462 -9.686 1.00 0.00 H new ATOM 0 HE2 MET A 78 0.767 2.978 -10.726 1.00 0.00 H new ATOM 0 HE3 MET A 78 1.934 1.758 -10.163 1.00 0.00 H new ATOM 1170 N GLY A 79 3.965 -0.444 -16.939 1.00 0.00 N ATOM 1171 CA GLY A 79 4.430 -0.453 -18.317 1.00 0.00 C ATOM 1172 C GLY A 79 5.948 -0.311 -18.388 1.00 0.00 C ATOM 1173 O GLY A 79 6.547 -0.623 -19.416 1.00 0.00 O ATOM 0 H GLY A 79 4.442 -1.120 -16.343 1.00 0.00 H new ATOM 0 HA2 GLY A 79 4.126 -1.382 -18.800 1.00 0.00 H new ATOM 0 HA3 GLY A 79 3.960 0.362 -18.868 1.00 0.00 H new ATOM 1177 N HIS A 80 6.569 0.159 -17.298 1.00 0.00 N ATOM 1178 CA HIS A 80 8.010 0.365 -17.240 1.00 0.00 C ATOM 1179 C HIS A 80 8.587 0.043 -15.858 1.00 0.00 C ATOM 1180 O HIS A 80 9.805 0.089 -15.688 1.00 0.00 O ATOM 1181 CB HIS A 80 8.322 1.820 -17.599 1.00 0.00 C ATOM 1182 CG HIS A 80 7.831 2.225 -18.965 1.00 0.00 C ATOM 1183 ND1 HIS A 80 6.740 3.018 -19.238 1.00 0.00 N ATOM 1184 CD2 HIS A 80 8.387 1.874 -20.166 1.00 0.00 C ATOM 1185 CE1 HIS A 80 6.647 3.140 -20.574 1.00 0.00 C ATOM 1186 NE2 HIS A 80 7.631 2.460 -21.188 1.00 0.00 N ATOM 0 H HIS A 80 6.082 0.405 -16.436 1.00 0.00 H new ATOM 0 HA HIS A 80 8.474 -0.316 -17.954 1.00 0.00 H new ATOM 0 HB2 HIS A 80 7.872 2.474 -16.852 1.00 0.00 H new ATOM 0 HB3 HIS A 80 9.400 1.974 -17.549 1.00 0.00 H new ATOM 0 HD2 HIS A 80 9.259 1.252 -20.302 1.00 0.00 H new ATOM 0 HE1 HIS A 80 5.884 3.708 -21.085 1.00 0.00 H new ATOM 0 HE2 HIS A 80 7.793 2.386 -22.192 1.00 0.00 H new ATOM 1194 N ARG A 81 7.742 -0.283 -14.870 1.00 0.00 N ATOM 1195 CA ARG A 81 8.225 -0.618 -13.536 1.00 0.00 C ATOM 1196 C ARG A 81 7.236 -1.515 -12.797 1.00 0.00 C ATOM 1197 O ARG A 81 6.024 -1.325 -12.884 1.00 0.00 O ATOM 1198 CB ARG A 81 8.462 0.676 -12.752 1.00 0.00 C ATOM 1199 CG ARG A 81 9.213 0.432 -11.441 1.00 0.00 C ATOM 1200 CD ARG A 81 10.623 -0.099 -11.701 1.00 0.00 C ATOM 1201 NE ARG A 81 11.365 -0.271 -10.448 1.00 0.00 N ATOM 1202 CZ ARG A 81 12.684 -0.473 -10.380 1.00 0.00 C ATOM 1203 NH1 ARG A 81 13.420 -0.559 -11.485 1.00 0.00 N ATOM 1204 NH2 ARG A 81 13.275 -0.592 -9.195 1.00 0.00 N ATOM 0 H ARG A 81 6.728 -0.320 -14.975 1.00 0.00 H new ATOM 0 HA ARG A 81 9.160 -1.170 -13.628 1.00 0.00 H new ATOM 0 HB2 ARG A 81 9.029 1.373 -13.369 1.00 0.00 H new ATOM 0 HB3 ARG A 81 7.504 1.148 -12.537 1.00 0.00 H new ATOM 0 HG2 ARG A 81 9.270 1.361 -10.874 1.00 0.00 H new ATOM 0 HG3 ARG A 81 8.660 -0.281 -10.830 1.00 0.00 H new ATOM 0 HD2 ARG A 81 10.564 -1.053 -12.226 1.00 0.00 H new ATOM 0 HD3 ARG A 81 11.160 0.591 -12.353 1.00 0.00 H new ATOM 0 HE ARG A 81 10.841 -0.234 -9.573 1.00 0.00 H new ATOM 0 HH11 ARG A 81 12.978 -0.470 -12.400 1.00 0.00 H new ATOM 0 HH12 ARG A 81 14.426 -0.713 -11.417 1.00 0.00 H new ATOM 0 HH21 ARG A 81 12.722 -0.529 -8.340 1.00 0.00 H new ATOM 0 HH22 ARG A 81 14.282 -0.746 -9.140 1.00 0.00 H new ATOM 1218 N TYR A 82 7.782 -2.493 -12.071 1.00 0.00 N ATOM 1219 CA TYR A 82 7.053 -3.480 -11.286 1.00 0.00 C ATOM 1220 C TYR A 82 6.340 -2.833 -10.100 1.00 0.00 C ATOM 1221 O TYR A 82 6.822 -1.875 -9.489 1.00 0.00 O ATOM 1222 CB TYR A 82 8.075 -4.563 -10.909 1.00 0.00 C ATOM 1223 CG TYR A 82 7.857 -5.465 -9.706 1.00 0.00 C ATOM 1224 CD1 TYR A 82 6.639 -6.118 -9.427 1.00 0.00 C ATOM 1225 CD2 TYR A 82 8.955 -5.649 -8.849 1.00 0.00 C ATOM 1226 CE1 TYR A 82 6.527 -6.918 -8.279 1.00 0.00 C ATOM 1227 CE2 TYR A 82 8.859 -6.491 -7.737 1.00 0.00 C ATOM 1228 CZ TYR A 82 7.644 -7.136 -7.451 1.00 0.00 C ATOM 1229 OH TYR A 82 7.557 -7.966 -6.374 1.00 0.00 O ATOM 0 H TYR A 82 8.792 -2.620 -12.015 1.00 0.00 H new ATOM 0 HA TYR A 82 6.240 -3.941 -11.848 1.00 0.00 H new ATOM 0 HB2 TYR A 82 8.186 -5.212 -11.778 1.00 0.00 H new ATOM 0 HB3 TYR A 82 9.031 -4.061 -10.762 1.00 0.00 H new ATOM 0 HD1 TYR A 82 5.797 -6.003 -10.093 1.00 0.00 H new ATOM 0 HD2 TYR A 82 9.883 -5.135 -9.051 1.00 0.00 H new ATOM 0 HE1 TYR A 82 5.578 -7.369 -8.030 1.00 0.00 H new ATOM 0 HE2 TYR A 82 9.717 -6.645 -7.099 1.00 0.00 H new ATOM 0 HH TYR A 82 8.423 -8.000 -5.916 1.00 0.00 H new ATOM 1239 N ILE A 83 5.167 -3.395 -9.798 1.00 0.00 N ATOM 1240 CA ILE A 83 4.265 -2.945 -8.756 1.00 0.00 C ATOM 1241 C ILE A 83 3.840 -4.166 -7.946 1.00 0.00 C ATOM 1242 O ILE A 83 3.899 -5.293 -8.433 1.00 0.00 O ATOM 1243 CB ILE A 83 3.029 -2.275 -9.379 1.00 0.00 C ATOM 1244 CG1 ILE A 83 3.391 -1.184 -10.394 1.00 0.00 C ATOM 1245 CG2 ILE A 83 2.131 -1.676 -8.292 1.00 0.00 C ATOM 1246 CD1 ILE A 83 4.111 0.012 -9.773 1.00 0.00 C ATOM 0 H ILE A 83 4.813 -4.210 -10.299 1.00 0.00 H new ATOM 0 HA ILE A 83 4.762 -2.216 -8.116 1.00 0.00 H new ATOM 0 HB ILE A 83 2.494 -3.061 -9.913 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.023 -1.616 -11.170 1.00 0.00 H new ATOM 0 HG13 ILE A 83 2.480 -0.836 -10.882 1.00 0.00 H new ATOM 0 HG21 ILE A 83 1.263 -1.207 -8.755 1.00 0.00 H new ATOM 0 HG22 ILE A 83 1.800 -2.466 -7.617 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.690 -0.928 -7.729 1.00 0.00 H new ATOM 0 HD11 ILE A 83 4.336 0.744 -10.549 1.00 0.00 H new ATOM 0 HD12 ILE A 83 3.472 0.469 -9.017 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.039 -0.323 -9.309 1.00 0.00 H new ATOM 1258 N GLU A 84 3.410 -3.941 -6.707 1.00 0.00 N ATOM 1259 CA GLU A 84 3.049 -4.998 -5.779 1.00 0.00 C ATOM 1260 C GLU A 84 1.738 -4.619 -5.098 1.00 0.00 C ATOM 1261 O GLU A 84 1.545 -3.464 -4.719 1.00 0.00 O ATOM 1262 CB GLU A 84 4.179 -5.117 -4.751 1.00 0.00 C ATOM 1263 CG GLU A 84 5.325 -6.014 -5.216 1.00 0.00 C ATOM 1264 CD GLU A 84 5.046 -7.498 -4.987 1.00 0.00 C ATOM 1265 OE1 GLU A 84 4.350 -8.089 -5.841 1.00 0.00 O ATOM 1266 OE2 GLU A 84 5.533 -8.027 -3.961 1.00 0.00 O ATOM 0 H GLU A 84 3.303 -3.004 -6.318 1.00 0.00 H new ATOM 0 HA GLU A 84 2.915 -5.953 -6.287 1.00 0.00 H new ATOM 0 HB2 GLU A 84 4.570 -4.123 -4.534 1.00 0.00 H new ATOM 0 HB3 GLU A 84 3.773 -5.511 -3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.507 -5.843 -6.277 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.236 -5.735 -4.687 1.00 0.00 H new ATOM 1273 N VAL A 85 0.839 -5.594 -4.941 1.00 0.00 N ATOM 1274 CA VAL A 85 -0.444 -5.388 -4.283 1.00 0.00 C ATOM 1275 C VAL A 85 -0.717 -6.578 -3.379 1.00 0.00 C ATOM 1276 O VAL A 85 -0.290 -7.696 -3.660 1.00 0.00 O ATOM 1277 CB VAL A 85 -1.601 -5.265 -5.284 1.00 0.00 C ATOM 1278 CG1 VAL A 85 -2.788 -4.545 -4.640 1.00 0.00 C ATOM 1279 CG2 VAL A 85 -1.209 -4.504 -6.549 1.00 0.00 C ATOM 0 H VAL A 85 0.985 -6.549 -5.269 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.386 -4.456 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 85 -1.870 -6.283 -5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -3.601 -4.465 -5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -3.128 -5.109 -3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -2.482 -3.547 -4.327 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -2.066 -4.448 -7.220 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -0.890 -3.496 -6.283 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -0.391 -5.024 -7.048 1.00 0.00 H new ATOM 1289 N PHE A 86 -1.437 -6.335 -2.288 1.00 0.00 N ATOM 1290 CA PHE A 86 -1.746 -7.373 -1.322 1.00 0.00 C ATOM 1291 C PHE A 86 -3.022 -6.978 -0.596 1.00 0.00 C ATOM 1292 O PHE A 86 -3.348 -5.796 -0.519 1.00 0.00 O ATOM 1293 CB PHE A 86 -0.559 -7.481 -0.367 1.00 0.00 C ATOM 1294 CG PHE A 86 -0.472 -8.743 0.453 1.00 0.00 C ATOM 1295 CD1 PHE A 86 0.201 -9.871 -0.047 1.00 0.00 C ATOM 1296 CD2 PHE A 86 -1.054 -8.780 1.725 1.00 0.00 C ATOM 1297 CE1 PHE A 86 0.317 -11.015 0.751 1.00 0.00 C ATOM 1298 CE2 PHE A 86 -0.947 -9.930 2.518 1.00 0.00 C ATOM 1299 CZ PHE A 86 -0.256 -11.048 2.031 1.00 0.00 C ATOM 0 H PHE A 86 -1.818 -5.418 -2.054 1.00 0.00 H new ATOM 0 HA PHE A 86 -1.908 -8.343 -1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 86 0.358 -7.388 -0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -0.591 -6.632 0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 86 0.626 -9.855 -1.040 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.588 -7.918 2.097 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.851 -11.877 0.379 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -1.395 -9.955 3.500 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.165 -11.935 2.641 1.00 0.00 H new ATOM 1309 N LYS A 87 -3.754 -7.950 -0.057 1.00 0.00 N ATOM 1310 CA LYS A 87 -5.026 -7.654 0.575 1.00 0.00 C ATOM 1311 C LYS A 87 -4.798 -7.021 1.945 1.00 0.00 C ATOM 1312 O LYS A 87 -3.759 -7.227 2.567 1.00 0.00 O ATOM 1313 CB LYS A 87 -5.861 -8.932 0.653 1.00 0.00 C ATOM 1314 CG LYS A 87 -7.328 -8.560 0.837 1.00 0.00 C ATOM 1315 CD LYS A 87 -8.210 -9.809 0.873 1.00 0.00 C ATOM 1316 CE LYS A 87 -9.685 -9.422 0.744 1.00 0.00 C ATOM 1317 NZ LYS A 87 -10.127 -8.532 1.838 1.00 0.00 N ATOM 0 H LYS A 87 -3.489 -8.935 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 87 -5.582 -6.929 -0.020 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -5.734 -9.520 -0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -5.523 -9.552 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -7.451 -7.997 1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -7.647 -7.909 0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -7.932 -10.482 0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -8.049 -10.349 1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -9.846 -8.926 -0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -10.297 -10.324 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -11.160 -8.419 1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -9.860 -8.948 2.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -9.673 -7.602 1.734 1.00 0.00 H new ATOM 1331 N SER A 88 -5.779 -6.250 2.412 1.00 0.00 N ATOM 1332 CA SER A 88 -5.693 -5.555 3.687 1.00 0.00 C ATOM 1333 C SER A 88 -7.058 -5.543 4.375 1.00 0.00 C ATOM 1334 O SER A 88 -8.001 -6.179 3.908 1.00 0.00 O ATOM 1335 CB SER A 88 -5.161 -4.140 3.457 1.00 0.00 C ATOM 1336 OG SER A 88 -4.856 -3.524 4.691 1.00 0.00 O ATOM 0 H SER A 88 -6.655 -6.092 1.914 1.00 0.00 H new ATOM 0 HA SER A 88 -5.001 -6.077 4.348 1.00 0.00 H new ATOM 0 HB2 SER A 88 -4.269 -4.177 2.831 1.00 0.00 H new ATOM 0 HB3 SER A 88 -5.903 -3.548 2.921 1.00 0.00 H new ATOM 0 HG SER A 88 -4.515 -2.620 4.530 1.00 0.00 H new ATOM 1342 N HIS A 89 -7.160 -4.816 5.488 1.00 0.00 N ATOM 1343 CA HIS A 89 -8.350 -4.810 6.319 1.00 0.00 C ATOM 1344 C HIS A 89 -8.657 -3.405 6.832 1.00 0.00 C ATOM 1345 O HIS A 89 -9.821 -3.016 6.790 1.00 0.00 O ATOM 1346 CB HIS A 89 -8.151 -5.799 7.476 1.00 0.00 C ATOM 1347 CG HIS A 89 -6.766 -5.795 8.081 1.00 0.00 C ATOM 1348 ND1 HIS A 89 -5.608 -6.193 7.466 1.00 0.00 N flip ATOM 1349 CD2 HIS A 89 -6.427 -5.399 9.355 1.00 0.00 C flip ATOM 1350 CE1 HIS A 89 -4.547 -6.022 8.361 1.00 0.00 C flip ATOM 1351 NE2 HIS A 89 -5.095 -5.539 9.488 1.00 0.00 N flip ATOM 0 H HIS A 89 -6.413 -4.214 5.834 1.00 0.00 H new ATOM 0 HA HIS A 89 -9.209 -5.122 5.725 1.00 0.00 H new ATOM 0 HB2 HIS A 89 -8.875 -5.572 8.259 1.00 0.00 H new ATOM 0 HB3 HIS A 89 -8.373 -6.804 7.119 1.00 0.00 H new ATOM 0 HD1 HIS A 89 -5.532 -6.554 6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 89 -7.108 -5.040 10.112 1.00 0.00 H new ATOM 0 HE1 HIS A 89 -3.503 -6.234 8.183 1.00 0.00 H new ATOM 1359 N ARG A 90 -7.624 -2.682 7.297 1.00 0.00 N ATOM 1360 CA ARG A 90 -7.618 -1.277 7.735 1.00 0.00 C ATOM 1361 C ARG A 90 -6.939 -1.093 9.089 1.00 0.00 C ATOM 1362 O ARG A 90 -6.498 0.009 9.402 1.00 0.00 O ATOM 1363 CB ARG A 90 -9.007 -0.623 7.761 1.00 0.00 C ATOM 1364 CG ARG A 90 -9.882 -1.149 8.906 1.00 0.00 C ATOM 1365 CD ARG A 90 -11.333 -0.733 8.663 1.00 0.00 C ATOM 1366 NE ARG A 90 -12.253 -1.446 9.554 1.00 0.00 N ATOM 1367 CZ ARG A 90 -12.701 -2.685 9.325 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -12.293 -3.370 8.258 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -13.563 -3.248 10.166 1.00 0.00 N ATOM 0 H ARG A 90 -6.697 -3.099 7.383 1.00 0.00 H new ATOM 0 HA ARG A 90 -7.034 -0.763 6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -8.895 0.457 7.860 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -9.509 -0.806 6.811 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -9.808 -2.235 8.967 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -9.532 -0.752 9.859 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -11.435 0.341 8.817 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -11.601 -0.933 7.626 1.00 0.00 H new ATOM 0 HE ARG A 90 -12.570 -0.969 10.398 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -11.632 -2.950 7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -12.642 -4.314 8.094 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -13.884 -2.735 10.987 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -13.904 -4.193 9.990 1.00 0.00 H new ATOM 1383 N THR A 91 -6.848 -2.153 9.897 1.00 0.00 N ATOM 1384 CA THR A 91 -6.240 -2.047 11.220 1.00 0.00 C ATOM 1385 C THR A 91 -4.747 -1.758 11.099 1.00 0.00 C ATOM 1386 O THR A 91 -4.208 -0.948 11.850 1.00 0.00 O ATOM 1387 CB THR A 91 -6.452 -3.346 11.998 1.00 0.00 C ATOM 1388 OG1 THR A 91 -7.813 -3.713 11.954 1.00 0.00 O ATOM 1389 CG2 THR A 91 -6.015 -3.176 13.448 1.00 0.00 C ATOM 0 H THR A 91 -7.185 -3.086 9.658 1.00 0.00 H new ATOM 0 HA THR A 91 -6.715 -1.225 11.755 1.00 0.00 H new ATOM 0 HB THR A 91 -5.849 -4.129 11.538 1.00 0.00 H new ATOM 0 HG1 THR A 91 -7.943 -4.547 12.452 1.00 0.00 H new ATOM 0 HG21 THR A 91 -6.173 -4.110 13.987 1.00 0.00 H new ATOM 0 HG22 THR A 91 -4.958 -2.912 13.481 1.00 0.00 H new ATOM 0 HG23 THR A 91 -6.601 -2.384 13.914 1.00 0.00 H new ATOM 1397 N GLU A 92 -4.075 -2.420 10.152 1.00 0.00 N ATOM 1398 CA GLU A 92 -2.667 -2.162 9.896 1.00 0.00 C ATOM 1399 C GLU A 92 -2.507 -0.801 9.232 1.00 0.00 C ATOM 1400 O GLU A 92 -1.553 -0.084 9.519 1.00 0.00 O ATOM 1401 CB GLU A 92 -2.111 -3.265 8.994 1.00 0.00 C ATOM 1402 CG GLU A 92 -0.612 -3.060 8.788 1.00 0.00 C ATOM 1403 CD GLU A 92 0.010 -4.177 7.953 1.00 0.00 C ATOM 1404 OE1 GLU A 92 -0.446 -4.366 6.804 1.00 0.00 O ATOM 1405 OE2 GLU A 92 0.940 -4.837 8.470 1.00 0.00 O ATOM 0 H GLU A 92 -4.488 -3.136 9.555 1.00 0.00 H new ATOM 0 HA GLU A 92 -2.115 -2.157 10.836 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -2.295 -4.241 9.442 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -2.624 -3.254 8.032 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -0.442 -2.102 8.296 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -0.116 -3.013 9.758 1.00 0.00 H new ATOM 1412 N MET A 93 -3.442 -0.446 8.348 1.00 0.00 N ATOM 1413 CA MET A 93 -3.391 0.811 7.622 1.00 0.00 C ATOM 1414 C MET A 93 -3.479 1.989 8.588 1.00 0.00 C ATOM 1415 O MET A 93 -2.850 3.017 8.369 1.00 0.00 O ATOM 1416 CB MET A 93 -4.553 0.857 6.632 1.00 0.00 C ATOM 1417 CG MET A 93 -4.521 2.140 5.804 1.00 0.00 C ATOM 1418 SD MET A 93 -5.980 2.367 4.758 1.00 0.00 S ATOM 1419 CE MET A 93 -7.204 2.660 6.061 1.00 0.00 C ATOM 0 H MET A 93 -4.251 -1.024 8.120 1.00 0.00 H new ATOM 0 HA MET A 93 -2.445 0.881 7.085 1.00 0.00 H new ATOM 0 HB2 MET A 93 -4.505 -0.008 5.970 1.00 0.00 H new ATOM 0 HB3 MET A 93 -5.498 0.793 7.172 1.00 0.00 H new ATOM 0 HG2 MET A 93 -4.430 2.993 6.476 1.00 0.00 H new ATOM 0 HG3 MET A 93 -3.631 2.134 5.175 1.00 0.00 H new ATOM 0 HE1 MET A 93 -7.941 3.384 5.712 1.00 0.00 H new ATOM 0 HE2 MET A 93 -7.704 1.723 6.308 1.00 0.00 H new ATOM 0 HE3 MET A 93 -6.705 3.050 6.948 1.00 0.00 H new ATOM 1429 N ASP A 94 -4.259 1.847 9.659 1.00 0.00 N ATOM 1430 CA ASP A 94 -4.395 2.895 10.658 1.00 0.00 C ATOM 1431 C ASP A 94 -3.158 2.984 11.549 1.00 0.00 C ATOM 1432 O ASP A 94 -2.840 4.047 12.078 1.00 0.00 O ATOM 1433 CB ASP A 94 -5.609 2.573 11.521 1.00 0.00 C ATOM 1434 CG ASP A 94 -5.963 3.733 12.447 1.00 0.00 C ATOM 1435 OD1 ASP A 94 -6.375 4.790 11.918 1.00 0.00 O ATOM 1436 OD2 ASP A 94 -5.820 3.556 13.678 1.00 0.00 O ATOM 0 H ASP A 94 -4.808 1.009 9.854 1.00 0.00 H new ATOM 0 HA ASP A 94 -4.512 3.853 10.151 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -6.461 2.345 10.881 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -5.408 1.681 12.114 1.00 0.00 H new ATOM 1441 N TRP A 95 -2.462 1.856 11.709 1.00 0.00 N ATOM 1442 CA TRP A 95 -1.320 1.759 12.604 1.00 0.00 C ATOM 1443 C TRP A 95 -0.051 2.379 12.023 1.00 0.00 C ATOM 1444 O TRP A 95 0.456 3.362 12.561 1.00 0.00 O ATOM 1445 CB TRP A 95 -1.061 0.286 12.920 1.00 0.00 C ATOM 1446 CG TRP A 95 0.086 0.047 13.848 1.00 0.00 C ATOM 1447 CD1 TRP A 95 0.098 0.302 15.175 1.00 0.00 C ATOM 1448 CD2 TRP A 95 1.407 -0.492 13.539 1.00 0.00 C ATOM 1449 NE1 TRP A 95 1.328 -0.028 15.702 1.00 0.00 N ATOM 1450 CE2 TRP A 95 2.181 -0.516 14.733 1.00 0.00 C ATOM 1451 CE3 TRP A 95 2.029 -0.957 12.367 1.00 0.00 C ATOM 1452 CZ2 TRP A 95 3.506 -0.967 14.758 1.00 0.00 C ATOM 1453 CZ3 TRP A 95 3.358 -1.405 12.379 1.00 0.00 C ATOM 1454 CH2 TRP A 95 4.098 -1.412 13.570 1.00 0.00 C ATOM 0 H TRP A 95 -2.679 0.988 11.219 1.00 0.00 H new ATOM 0 HA TRP A 95 -1.566 2.320 13.506 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -1.962 -0.143 13.358 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.875 -0.246 11.987 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -0.731 0.704 15.738 1.00 0.00 H new ATOM 0 HE1 TRP A 95 1.577 0.076 16.686 1.00 0.00 H new ATOM 0 HE3 TRP A 95 1.473 -0.969 11.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 4.065 -0.972 15.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 3.816 -1.748 11.463 1.00 0.00 H new ATOM 0 HH2 TRP A 95 5.121 -1.759 13.571 1.00 0.00 H new ATOM 1465 N VAL A 96 0.469 1.817 10.929 1.00 0.00 N ATOM 1466 CA VAL A 96 1.755 2.237 10.380 1.00 0.00 C ATOM 1467 C VAL A 96 1.686 3.654 9.803 1.00 0.00 C ATOM 1468 O VAL A 96 2.722 4.283 9.602 1.00 0.00 O ATOM 1469 CB VAL A 96 2.235 1.201 9.357 1.00 0.00 C ATOM 1470 CG1 VAL A 96 1.275 1.136 8.187 1.00 0.00 C ATOM 1471 CG2 VAL A 96 3.647 1.515 8.862 1.00 0.00 C ATOM 0 H VAL A 96 0.015 1.068 10.406 1.00 0.00 H new ATOM 0 HA VAL A 96 2.491 2.283 11.183 1.00 0.00 H new ATOM 0 HB VAL A 96 2.262 0.231 9.853 1.00 0.00 H new ATOM 0 HG11 VAL A 96 1.627 0.397 7.468 1.00 0.00 H new ATOM 0 HG12 VAL A 96 0.285 0.852 8.544 1.00 0.00 H new ATOM 0 HG13 VAL A 96 1.221 2.113 7.706 1.00 0.00 H new ATOM 0 HG21 VAL A 96 3.955 0.760 8.138 1.00 0.00 H new ATOM 0 HG22 VAL A 96 3.657 2.497 8.389 1.00 0.00 H new ATOM 0 HG23 VAL A 96 4.337 1.512 9.706 1.00 0.00 H new ATOM 1481 N LEU A 97 0.480 4.169 9.536 1.00 0.00 N ATOM 1482 CA LEU A 97 0.298 5.544 9.082 1.00 0.00 C ATOM 1483 C LEU A 97 0.632 6.545 10.194 1.00 0.00 C ATOM 1484 O LEU A 97 0.710 7.744 9.929 1.00 0.00 O ATOM 1485 CB LEU A 97 -1.160 5.744 8.646 1.00 0.00 C ATOM 1486 CG LEU A 97 -1.378 5.828 7.129 1.00 0.00 C ATOM 1487 CD1 LEU A 97 -0.704 7.079 6.566 1.00 0.00 C ATOM 1488 CD2 LEU A 97 -0.855 4.607 6.376 1.00 0.00 C ATOM 0 H LEU A 97 -0.390 3.644 9.629 1.00 0.00 H new ATOM 0 HA LEU A 97 0.974 5.721 8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -1.757 4.921 9.039 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.538 6.658 9.103 1.00 0.00 H new ATOM 0 HG LEU A 97 -2.457 5.870 6.981 1.00 0.00 H new ATOM 0 HD11 LEU A 97 -0.866 7.126 5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 97 -1.130 7.965 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 97 0.366 7.039 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -1.041 4.731 5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 97 0.216 4.505 6.549 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -1.367 3.713 6.732 1.00 0.00 H new ATOM 1500 N LYS A 98 0.830 6.068 11.430 1.00 0.00 N ATOM 1501 CA LYS A 98 1.072 6.915 12.591 1.00 0.00 C ATOM 1502 C LYS A 98 2.155 6.345 13.509 1.00 0.00 C ATOM 1503 O LYS A 98 2.344 6.843 14.618 1.00 0.00 O ATOM 1504 CB LYS A 98 -0.237 7.068 13.361 1.00 0.00 C ATOM 1505 CG LYS A 98 -1.285 7.779 12.506 1.00 0.00 C ATOM 1506 CD LYS A 98 -2.486 8.123 13.382 1.00 0.00 C ATOM 1507 CE LYS A 98 -3.592 8.782 12.557 1.00 0.00 C ATOM 1508 NZ LYS A 98 -3.154 10.077 11.998 1.00 0.00 N ATOM 0 H LYS A 98 0.825 5.071 11.648 1.00 0.00 H new ATOM 0 HA LYS A 98 1.430 7.883 12.242 1.00 0.00 H new ATOM 0 HB2 LYS A 98 -0.607 6.087 13.658 1.00 0.00 H new ATOM 0 HB3 LYS A 98 -0.063 7.633 14.276 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.864 8.685 12.070 1.00 0.00 H new ATOM 0 HG3 LYS A 98 -1.593 7.140 11.678 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -2.869 7.218 13.853 1.00 0.00 H new ATOM 0 HD3 LYS A 98 -2.176 8.793 14.184 1.00 0.00 H new ATOM 0 HE2 LYS A 98 -3.888 8.116 11.746 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -4.472 8.934 13.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -3.972 10.574 11.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -2.737 10.658 12.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -2.444 9.913 11.256 1.00 0.00 H new