USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 488 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 26 HIS : no HE2:sc= -14.6! C(o=-18!,f=-23!) USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -3.78! C(o=-19!,f=-18!) USER MOD Set 2.1: A 22 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 44 CYS SG : rot 125:sc= -5.64! USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= -0.0126 (180deg=-0.251) USER MOD Single : A 12 MET CE :methyl 164:sc= -1.51 (180deg=-2.19) USER MOD Single : A 13 SER OG : rot 180:sc= 0.548 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0936 USER MOD Single : A 15 TYR OH : rot 173:sc= -1.42 USER MOD Single : A 20 GLN : amide:sc= -0.463 K(o=-0.46,f=-1.5) USER MOD Single : A 21 THR OG1 : rot 100:sc= 1.26 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.422) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc=-0.00909 (180deg=-0.184) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.438 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -47:sc= 0.609 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00584 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -171:sc= -0.189 (180deg=-0.561) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -132:sc= 0.0972 (180deg=-1.11) USER MOD Single : A 58 LYS NZ :NH3+ 137:sc= 0.0268 (180deg=0) USER MOD Single : A 62 MET CE :methyl -116:sc= -0.0479 (180deg=-0.287) USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0193) USER MOD Single : A 67 LYS NZ :NH3+ -165:sc= -0.0268 (180deg=-0.294) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -8.989 -4.641 6.209 1.00 0.00 N ATOM 155 CA LYS A 11 -8.659 -3.801 4.990 1.00 0.00 C ATOM 156 C LYS A 11 -7.262 -3.165 5.098 1.00 0.00 C ATOM 157 O LYS A 11 -6.879 -2.664 6.139 1.00 0.00 O ATOM 158 CB LYS A 11 -9.750 -2.666 4.807 1.00 0.00 C ATOM 159 CG LYS A 11 -10.784 -2.682 5.958 1.00 0.00 C ATOM 160 CD LYS A 11 -10.144 -2.126 7.238 1.00 0.00 C ATOM 161 CE LYS A 11 -11.130 -2.286 8.396 1.00 0.00 C ATOM 162 NZ LYS A 11 -11.244 -3.717 8.791 1.00 0.00 N ATOM 0 HA LYS A 11 -8.661 -4.460 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.261 -1.693 4.769 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.262 -2.802 3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.654 -2.084 5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.137 -3.699 6.129 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.217 -2.656 7.457 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.887 -1.075 7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.798 -1.693 9.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.108 -1.904 8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.675 -3.783 9.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.839 -4.221 8.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.298 -4.148 8.811 1.00 0.00 H new ATOM 176 N MET A 12 -6.544 -3.185 4.006 1.00 0.00 N ATOM 177 CA MET A 12 -5.179 -2.600 4.017 1.00 0.00 C ATOM 178 C MET A 12 -5.208 -1.083 4.090 1.00 0.00 C ATOM 179 O MET A 12 -6.163 -0.451 3.679 1.00 0.00 O ATOM 180 CB MET A 12 -4.464 -3.012 2.712 1.00 0.00 C ATOM 181 CG MET A 12 -3.961 -4.451 2.838 1.00 0.00 C ATOM 182 SD MET A 12 -3.421 -5.269 1.322 1.00 0.00 S ATOM 183 CE MET A 12 -2.608 -3.835 0.580 1.00 0.00 C ATOM 0 H MET A 12 -6.844 -3.579 3.114 1.00 0.00 H new ATOM 0 HA MET A 12 -4.658 -2.971 4.900 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.148 -2.927 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.629 -2.340 2.514 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.128 -4.458 3.541 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.757 -5.050 3.281 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.957 -4.164 -0.230 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.361 -3.153 0.186 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.014 -3.322 1.336 1.00 0.00 H new ATOM 193 N SER A 13 -4.137 -0.536 4.615 1.00 0.00 N ATOM 194 CA SER A 13 -4.029 0.936 4.746 1.00 0.00 C ATOM 195 C SER A 13 -3.442 1.525 3.472 1.00 0.00 C ATOM 196 O SER A 13 -3.146 0.808 2.535 1.00 0.00 O ATOM 197 CB SER A 13 -3.081 1.244 5.916 1.00 0.00 C ATOM 198 OG SER A 13 -1.801 0.863 5.434 1.00 0.00 O ATOM 0 H SER A 13 -3.331 -1.058 4.959 1.00 0.00 H new ATOM 0 HA SER A 13 -5.015 1.366 4.921 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.108 2.300 6.183 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.354 0.682 6.809 1.00 0.00 H new ATOM 0 HG SER A 13 -1.128 1.030 6.126 1.00 0.00 H new ATOM 204 N SER A 14 -3.270 2.812 3.459 1.00 0.00 N ATOM 205 CA SER A 14 -2.707 3.458 2.261 1.00 0.00 C ATOM 206 C SER A 14 -1.250 3.081 2.092 1.00 0.00 C ATOM 207 O SER A 14 -0.745 3.016 0.988 1.00 0.00 O ATOM 208 CB SER A 14 -2.824 4.969 2.462 1.00 0.00 C ATOM 209 OG SER A 14 -1.963 5.235 3.549 1.00 0.00 O ATOM 0 H SER A 14 -3.497 3.441 4.229 1.00 0.00 H new ATOM 0 HA SER A 14 -3.245 3.136 1.370 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.521 5.515 1.569 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.850 5.264 2.683 1.00 0.00 H new ATOM 0 HG SER A 14 -1.975 6.194 3.748 1.00 0.00 H new ATOM 215 N TYR A 15 -0.598 2.837 3.191 1.00 0.00 N ATOM 216 CA TYR A 15 0.827 2.458 3.123 1.00 0.00 C ATOM 217 C TYR A 15 0.934 1.017 2.672 1.00 0.00 C ATOM 218 O TYR A 15 1.671 0.696 1.770 1.00 0.00 O ATOM 219 CB TYR A 15 1.456 2.587 4.539 1.00 0.00 C ATOM 220 CG TYR A 15 2.794 1.815 4.594 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.707 1.897 3.551 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.079 0.992 5.661 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.869 1.167 3.580 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.248 0.260 5.686 1.00 0.00 C ATOM 225 CZ TYR A 15 5.148 0.341 4.643 1.00 0.00 C ATOM 226 OH TYR A 15 6.292 -0.414 4.652 1.00 0.00 O ATOM 0 H TYR A 15 -0.994 2.885 4.130 1.00 0.00 H new ATOM 0 HA TYR A 15 1.349 3.110 2.422 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.622 3.637 4.778 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.769 2.195 5.289 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.501 2.541 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.383 0.919 6.483 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.570 1.242 2.761 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.461 -0.382 6.528 1.00 0.00 H new ATOM 0 HH TYR A 15 6.388 -0.852 5.523 1.00 0.00 H new ATOM 236 N ALA A 16 0.206 0.172 3.336 1.00 0.00 N ATOM 237 CA ALA A 16 0.244 -1.248 2.968 1.00 0.00 C ATOM 238 C ALA A 16 -0.069 -1.419 1.495 1.00 0.00 C ATOM 239 O ALA A 16 0.362 -2.372 0.876 1.00 0.00 O ATOM 240 CB ALA A 16 -0.803 -1.998 3.791 1.00 0.00 C ATOM 0 H ALA A 16 -0.409 0.409 4.114 1.00 0.00 H new ATOM 0 HA ALA A 16 1.240 -1.643 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.785 -3.055 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.581 -1.886 4.852 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.791 -1.589 3.582 1.00 0.00 H new ATOM 246 N PHE A 17 -0.811 -0.486 0.946 1.00 0.00 N ATOM 247 CA PHE A 17 -1.147 -0.598 -0.492 1.00 0.00 C ATOM 248 C PHE A 17 0.081 -0.280 -1.311 1.00 0.00 C ATOM 249 O PHE A 17 0.282 -0.821 -2.375 1.00 0.00 O ATOM 250 CB PHE A 17 -2.299 0.416 -0.805 1.00 0.00 C ATOM 251 CG PHE A 17 -3.551 -0.338 -1.272 1.00 0.00 C ATOM 252 CD1 PHE A 17 -4.458 -0.832 -0.353 1.00 0.00 C ATOM 253 CD2 PHE A 17 -3.794 -0.516 -2.619 1.00 0.00 C ATOM 254 CE1 PHE A 17 -5.588 -1.491 -0.781 1.00 0.00 C ATOM 255 CE2 PHE A 17 -4.925 -1.174 -3.043 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.820 -1.660 -2.127 1.00 0.00 C ATOM 0 H PHE A 17 -1.188 0.330 1.428 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.476 -1.607 -0.739 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.529 1.003 0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.978 1.117 -1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.279 -0.700 0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.091 -0.136 -3.345 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -6.294 -1.876 -0.060 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.108 -1.308 -4.099 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.708 -2.176 -2.461 1.00 0.00 H new ATOM 266 N PHE A 18 0.881 0.589 -0.790 1.00 0.00 N ATOM 267 CA PHE A 18 2.116 0.968 -1.510 1.00 0.00 C ATOM 268 C PHE A 18 3.139 -0.138 -1.329 1.00 0.00 C ATOM 269 O PHE A 18 4.098 -0.219 -2.071 1.00 0.00 O ATOM 270 CB PHE A 18 2.649 2.311 -0.934 1.00 0.00 C ATOM 271 CG PHE A 18 4.147 2.478 -1.244 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.097 1.852 -0.458 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.564 3.261 -2.307 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.440 2.010 -0.728 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.910 3.415 -2.574 1.00 0.00 C ATOM 276 CZ PHE A 18 6.845 2.788 -1.783 1.00 0.00 C ATOM 0 H PHE A 18 0.736 1.056 0.105 1.00 0.00 H new ATOM 0 HA PHE A 18 1.918 1.101 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.089 3.143 -1.360 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.490 2.339 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.785 1.236 0.372 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.833 3.754 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.175 1.520 -0.107 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.229 4.028 -3.404 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.898 2.908 -1.993 1.00 0.00 H new ATOM 286 N VAL A 19 2.915 -0.977 -0.323 1.00 0.00 N ATOM 287 CA VAL A 19 3.860 -2.085 -0.078 1.00 0.00 C ATOM 288 C VAL A 19 3.542 -3.205 -0.993 1.00 0.00 C ATOM 289 O VAL A 19 4.413 -3.745 -1.585 1.00 0.00 O ATOM 290 CB VAL A 19 3.752 -2.587 1.386 1.00 0.00 C ATOM 291 CG1 VAL A 19 4.613 -3.867 1.550 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.290 -1.501 2.329 1.00 0.00 C ATOM 0 H VAL A 19 2.124 -0.926 0.318 1.00 0.00 H new ATOM 0 HA VAL A 19 4.873 -1.724 -0.253 1.00 0.00 H new ATOM 0 HB VAL A 19 2.711 -2.807 1.625 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.541 -4.225 2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.251 -4.639 0.871 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.653 -3.638 1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.218 -1.846 3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.333 -1.294 2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.702 -0.591 2.209 1.00 0.00 H new ATOM 302 N GLN A 20 2.289 -3.555 -1.081 1.00 0.00 N ATOM 303 CA GLN A 20 1.938 -4.660 -1.981 1.00 0.00 C ATOM 304 C GLN A 20 2.380 -4.291 -3.379 1.00 0.00 C ATOM 305 O GLN A 20 2.627 -5.135 -4.215 1.00 0.00 O ATOM 306 CB GLN A 20 0.398 -4.935 -1.898 1.00 0.00 C ATOM 307 CG GLN A 20 -0.410 -4.074 -2.923 1.00 0.00 C ATOM 308 CD GLN A 20 -0.670 -4.876 -4.215 1.00 0.00 C ATOM 309 OE1 GLN A 20 0.060 -5.782 -4.561 1.00 0.00 O ATOM 310 NE2 GLN A 20 -1.706 -4.572 -4.947 1.00 0.00 N ATOM 0 H GLN A 20 1.514 -3.126 -0.575 1.00 0.00 H new ATOM 0 HA GLN A 20 2.444 -5.581 -1.691 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.209 -5.992 -2.084 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.046 -4.721 -0.889 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.358 -3.767 -2.482 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.142 -3.164 -3.158 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.325 -3.812 -4.664 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.897 -5.094 -5.802 1.00 0.00 H new ATOM 319 N THR A 21 2.492 -3.001 -3.590 1.00 0.00 N ATOM 320 CA THR A 21 2.922 -2.509 -4.909 1.00 0.00 C ATOM 321 C THR A 21 4.420 -2.626 -4.986 1.00 0.00 C ATOM 322 O THR A 21 4.977 -2.859 -6.042 1.00 0.00 O ATOM 323 CB THR A 21 2.506 -1.042 -5.046 1.00 0.00 C ATOM 324 OG1 THR A 21 1.102 -1.038 -4.914 1.00 0.00 O ATOM 325 CG2 THR A 21 2.749 -0.536 -6.461 1.00 0.00 C ATOM 0 H THR A 21 2.301 -2.278 -2.897 1.00 0.00 H new ATOM 0 HA THR A 21 2.464 -3.089 -5.710 1.00 0.00 H new ATOM 0 HB THR A 21 3.053 -0.438 -4.322 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.860 -0.769 -4.003 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.445 0.508 -6.531 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.809 -0.622 -6.701 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.168 -1.131 -7.165 1.00 0.00 H new ATOM 333 N SER A 22 5.053 -2.465 -3.843 1.00 0.00 N ATOM 334 CA SER A 22 6.532 -2.564 -3.801 1.00 0.00 C ATOM 335 C SER A 22 6.918 -4.027 -3.674 1.00 0.00 C ATOM 336 O SER A 22 8.037 -4.402 -3.926 1.00 0.00 O ATOM 337 CB SER A 22 7.040 -1.804 -2.563 1.00 0.00 C ATOM 338 OG SER A 22 8.454 -1.822 -2.699 1.00 0.00 O ATOM 0 H SER A 22 4.603 -2.271 -2.948 1.00 0.00 H new ATOM 0 HA SER A 22 6.967 -2.140 -4.706 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.655 -0.784 -2.536 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.722 -2.289 -1.640 1.00 0.00 H new ATOM 0 HG SER A 22 8.861 -1.351 -1.942 1.00 0.00 H new ATOM 344 N ARG A 23 5.938 -4.819 -3.297 1.00 0.00 N ATOM 345 CA ARG A 23 6.141 -6.282 -3.122 1.00 0.00 C ATOM 346 C ARG A 23 6.243 -6.975 -4.461 1.00 0.00 C ATOM 347 O ARG A 23 7.123 -7.778 -4.686 1.00 0.00 O ATOM 348 CB ARG A 23 4.918 -6.820 -2.369 1.00 0.00 C ATOM 349 CG ARG A 23 5.156 -8.264 -1.902 1.00 0.00 C ATOM 350 CD ARG A 23 4.197 -8.589 -0.721 1.00 0.00 C ATOM 351 NE ARG A 23 3.768 -10.014 -0.827 1.00 0.00 N ATOM 352 CZ ARG A 23 4.637 -10.965 -0.622 1.00 0.00 C ATOM 353 NH1 ARG A 23 5.867 -10.645 -0.327 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.245 -12.206 -0.718 1.00 0.00 N ATOM 0 H ARG A 23 4.990 -4.498 -3.101 1.00 0.00 H new ATOM 0 HA ARG A 23 7.065 -6.468 -2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.707 -6.185 -1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.042 -6.782 -3.016 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.985 -8.957 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.192 -8.391 -1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.699 -8.416 0.231 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.329 -7.931 -0.748 1.00 0.00 H new ATOM 0 HE ARG A 23 2.801 -10.243 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.136 -9.664 -0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.559 -11.376 -0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.274 -12.418 -0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.909 -12.964 -0.561 1.00 0.00 H new ATOM 368 N GLU A 24 5.332 -6.660 -5.322 1.00 0.00 N ATOM 369 CA GLU A 24 5.349 -7.284 -6.663 1.00 0.00 C ATOM 370 C GLU A 24 6.598 -6.845 -7.407 1.00 0.00 C ATOM 371 O GLU A 24 7.114 -7.557 -8.247 1.00 0.00 O ATOM 372 CB GLU A 24 4.107 -6.800 -7.432 1.00 0.00 C ATOM 373 CG GLU A 24 4.151 -7.343 -8.861 1.00 0.00 C ATOM 374 CD GLU A 24 2.771 -7.184 -9.507 1.00 0.00 C ATOM 375 OE1 GLU A 24 2.073 -6.280 -9.076 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.491 -7.977 -10.393 1.00 0.00 O ATOM 0 H GLU A 24 4.575 -5.997 -5.157 1.00 0.00 H new ATOM 0 HA GLU A 24 5.345 -8.370 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.200 -7.138 -6.930 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.076 -5.711 -7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.901 -6.807 -9.443 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.443 -8.393 -8.854 1.00 0.00 H new ATOM 383 N GLU A 25 7.060 -5.663 -7.070 1.00 0.00 N ATOM 384 CA GLU A 25 8.271 -5.112 -7.713 1.00 0.00 C ATOM 385 C GLU A 25 9.530 -5.639 -7.019 1.00 0.00 C ATOM 386 O GLU A 25 10.601 -5.654 -7.594 1.00 0.00 O ATOM 387 CB GLU A 25 8.212 -3.570 -7.570 1.00 0.00 C ATOM 388 CG GLU A 25 7.398 -2.980 -8.724 1.00 0.00 C ATOM 389 CD GLU A 25 7.285 -1.467 -8.532 1.00 0.00 C ATOM 390 OE1 GLU A 25 6.456 -1.083 -7.724 1.00 0.00 O ATOM 391 OE2 GLU A 25 8.038 -0.780 -9.202 1.00 0.00 O ATOM 0 H GLU A 25 6.636 -5.058 -6.367 1.00 0.00 H new ATOM 0 HA GLU A 25 8.309 -5.409 -8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.759 -3.300 -6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.220 -3.155 -7.573 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.879 -3.204 -9.676 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.406 -3.431 -8.754 1.00 0.00 H new ATOM 398 N HIS A 26 9.364 -6.053 -5.792 1.00 0.00 N ATOM 399 CA HIS A 26 10.518 -6.587 -5.011 1.00 0.00 C ATOM 400 C HIS A 26 10.740 -8.060 -5.340 1.00 0.00 C ATOM 401 O HIS A 26 11.846 -8.519 -5.407 1.00 0.00 O ATOM 402 CB HIS A 26 10.158 -6.418 -3.509 1.00 0.00 C ATOM 403 CG HIS A 26 10.848 -7.457 -2.614 1.00 0.00 C ATOM 404 ND1 HIS A 26 11.756 -7.205 -1.801 1.00 0.00 N ATOM 405 CD2 HIS A 26 10.561 -8.794 -2.448 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.077 -8.230 -1.129 1.00 0.00 C ATOM 407 NE2 HIS A 26 11.367 -9.304 -1.475 1.00 0.00 N ATOM 0 H HIS A 26 8.474 -6.044 -5.294 1.00 0.00 H new ATOM 0 HA HIS A 26 11.437 -6.054 -5.254 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.441 -5.417 -3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.078 -6.499 -3.387 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.188 -6.288 -1.690 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.817 -9.349 -3.000 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.839 -8.233 -0.363 1.00 0.00 H new ATOM 415 N LYS A 27 9.684 -8.766 -5.552 1.00 0.00 N ATOM 416 CA LYS A 27 9.844 -10.193 -5.872 1.00 0.00 C ATOM 417 C LYS A 27 10.667 -10.371 -7.158 1.00 0.00 C ATOM 418 O LYS A 27 11.071 -11.468 -7.492 1.00 0.00 O ATOM 419 CB LYS A 27 8.436 -10.808 -6.069 1.00 0.00 C ATOM 420 CG LYS A 27 8.485 -12.308 -5.742 1.00 0.00 C ATOM 421 CD LYS A 27 7.238 -12.996 -6.317 1.00 0.00 C ATOM 422 CE LYS A 27 7.074 -14.366 -5.658 1.00 0.00 C ATOM 423 NZ LYS A 27 8.347 -15.134 -5.732 1.00 0.00 N ATOM 0 H LYS A 27 8.724 -8.422 -5.518 1.00 0.00 H new ATOM 0 HA LYS A 27 10.370 -10.692 -5.058 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.715 -10.307 -5.423 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.102 -10.659 -7.096 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.386 -12.754 -6.162 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.530 -12.455 -4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.354 -12.384 -6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.334 -13.107 -7.397 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.777 -14.242 -4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.278 -14.922 -6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.149 -16.147 -5.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.790 -14.984 -6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.993 -14.809 -4.984 1.00 0.00 H new ATOM 437 N LYS A 28 10.904 -9.272 -7.845 1.00 0.00 N ATOM 438 CA LYS A 28 11.694 -9.337 -9.117 1.00 0.00 C ATOM 439 C LYS A 28 13.209 -9.271 -8.869 1.00 0.00 C ATOM 440 O LYS A 28 13.987 -9.438 -9.789 1.00 0.00 O ATOM 441 CB LYS A 28 11.283 -8.140 -9.990 1.00 0.00 C ATOM 442 CG LYS A 28 9.842 -8.352 -10.465 1.00 0.00 C ATOM 443 CD LYS A 28 9.436 -7.205 -11.393 1.00 0.00 C ATOM 444 CE LYS A 28 8.104 -7.555 -12.065 1.00 0.00 C ATOM 445 NZ LYS A 28 8.308 -8.589 -13.123 1.00 0.00 N ATOM 0 H LYS A 28 10.585 -8.340 -7.579 1.00 0.00 H new ATOM 0 HA LYS A 28 11.483 -10.289 -9.604 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.361 -7.213 -9.422 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.953 -8.048 -10.845 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.757 -9.305 -10.988 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.169 -8.397 -9.609 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.340 -6.279 -10.827 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.206 -7.040 -12.147 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.399 -7.923 -11.319 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.665 -6.659 -12.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.474 -8.620 -13.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.149 -8.349 -13.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.443 -9.519 -12.678 1.00 0.00 H new ATOM 459 N LYS A 29 13.604 -9.023 -7.636 1.00 0.00 N ATOM 460 CA LYS A 29 15.070 -8.949 -7.338 1.00 0.00 C ATOM 461 C LYS A 29 15.360 -9.158 -5.840 1.00 0.00 C ATOM 462 O LYS A 29 16.179 -8.471 -5.258 1.00 0.00 O ATOM 463 CB LYS A 29 15.608 -7.566 -7.785 1.00 0.00 C ATOM 464 CG LYS A 29 14.809 -6.447 -7.113 1.00 0.00 C ATOM 465 CD LYS A 29 15.111 -5.122 -7.820 1.00 0.00 C ATOM 466 CE LYS A 29 14.289 -4.006 -7.171 1.00 0.00 C ATOM 467 NZ LYS A 29 14.780 -2.671 -7.615 1.00 0.00 N ATOM 0 H LYS A 29 12.985 -8.872 -6.840 1.00 0.00 H new ATOM 0 HA LYS A 29 15.570 -9.747 -7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 29 16.663 -7.476 -7.525 1.00 0.00 H new ATOM 0 HB3 LYS A 29 15.538 -7.473 -8.869 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.742 -6.665 -7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 29 15.072 -6.379 -6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.175 -4.894 -7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.869 -5.198 -8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.238 -4.120 -7.435 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.355 -4.082 -6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.212 -1.925 -7.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 15.777 -2.559 -7.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.694 -2.596 -8.649 1.00 0.00 H new ATOM 481 N HIS A 30 14.670 -10.115 -5.253 1.00 0.00 N ATOM 482 CA HIS A 30 14.869 -10.416 -3.795 1.00 0.00 C ATOM 483 C HIS A 30 14.548 -11.909 -3.516 1.00 0.00 C ATOM 484 O HIS A 30 13.549 -12.228 -2.902 1.00 0.00 O ATOM 485 CB HIS A 30 13.888 -9.554 -2.953 1.00 0.00 C ATOM 486 CG HIS A 30 14.381 -8.102 -2.825 1.00 0.00 C ATOM 487 ND1 HIS A 30 14.108 -6.995 -3.605 1.00 0.00 N flip ATOM 488 CD2 HIS A 30 15.051 -7.669 -1.867 1.00 0.00 C flip ATOM 489 CE1 HIS A 30 14.661 -5.895 -3.033 1.00 0.00 C flip ATOM 490 NE2 HIS A 30 15.225 -6.416 -1.948 1.00 0.00 N flip ATOM 0 H HIS A 30 13.978 -10.700 -5.722 1.00 0.00 H new ATOM 0 HA HIS A 30 15.903 -10.196 -3.530 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.902 -9.565 -3.417 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.778 -9.991 -1.960 1.00 0.00 H new ATOM 0 HD2 HIS A 30 15.435 -8.285 -1.067 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.647 -4.869 -3.370 1.00 0.00 H new ATOM 0 HE2 HIS A 30 15.740 -5.869 -1.258 1.00 0.00 H new ATOM 498 N PRO A 31 15.397 -12.800 -3.999 1.00 0.00 N ATOM 499 CA PRO A 31 15.186 -14.235 -3.792 1.00 0.00 C ATOM 500 C PRO A 31 15.544 -14.664 -2.361 1.00 0.00 C ATOM 501 O PRO A 31 14.867 -15.476 -1.763 1.00 0.00 O ATOM 502 CB PRO A 31 16.151 -14.921 -4.812 1.00 0.00 C ATOM 503 CG PRO A 31 17.104 -13.801 -5.362 1.00 0.00 C ATOM 504 CD PRO A 31 16.577 -12.446 -4.815 1.00 0.00 C ATOM 0 HA PRO A 31 14.141 -14.509 -3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.724 -15.713 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.590 -15.383 -5.624 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.130 -13.975 -5.038 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.110 -13.801 -6.452 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.334 -11.940 -4.216 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.308 -11.770 -5.626 1.00 0.00 H new ATOM 512 N ASP A 32 16.594 -14.105 -1.856 1.00 0.00 N ATOM 513 CA ASP A 32 17.028 -14.455 -0.475 1.00 0.00 C ATOM 514 C ASP A 32 16.139 -13.836 0.596 1.00 0.00 C ATOM 515 O ASP A 32 15.941 -14.414 1.646 1.00 0.00 O ATOM 516 CB ASP A 32 18.460 -13.938 -0.285 1.00 0.00 C ATOM 517 CG ASP A 32 19.417 -14.782 -1.132 1.00 0.00 C ATOM 518 OD1 ASP A 32 19.278 -14.706 -2.342 1.00 0.00 O ATOM 519 OD2 ASP A 32 20.229 -15.454 -0.519 1.00 0.00 O ATOM 0 H ASP A 32 17.177 -13.418 -2.335 1.00 0.00 H new ATOM 0 HA ASP A 32 16.963 -15.537 -0.364 1.00 0.00 H new ATOM 0 HB2 ASP A 32 18.523 -12.890 -0.579 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.742 -13.992 0.766 1.00 0.00 H new ATOM 524 N ALA A 33 15.628 -12.681 0.323 1.00 0.00 N ATOM 525 CA ALA A 33 14.752 -12.021 1.324 1.00 0.00 C ATOM 526 C ALA A 33 13.556 -12.901 1.691 1.00 0.00 C ATOM 527 O ALA A 33 13.208 -13.020 2.847 1.00 0.00 O ATOM 528 CB ALA A 33 14.237 -10.695 0.726 1.00 0.00 C ATOM 0 H ALA A 33 15.774 -12.163 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 33 15.332 -11.844 2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.591 -10.196 1.449 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.083 -10.050 0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.673 -10.901 -0.183 1.00 0.00 H new ATOM 534 N SER A 34 12.943 -13.489 0.692 1.00 0.00 N ATOM 535 CA SER A 34 11.766 -14.365 0.950 1.00 0.00 C ATOM 536 C SER A 34 10.612 -13.571 1.573 1.00 0.00 C ATOM 537 O SER A 34 9.530 -14.092 1.745 1.00 0.00 O ATOM 538 CB SER A 34 12.187 -15.499 1.910 1.00 0.00 C ATOM 539 OG SER A 34 13.568 -15.689 1.640 1.00 0.00 O ATOM 0 H SER A 34 13.209 -13.398 -0.288 1.00 0.00 H new ATOM 0 HA SER A 34 11.422 -14.777 0.001 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.019 -15.223 2.951 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.616 -16.409 1.726 1.00 0.00 H new ATOM 0 HG SER A 34 13.919 -16.400 2.216 1.00 0.00 H new ATOM 545 N VAL A 35 10.875 -12.319 1.881 1.00 0.00 N ATOM 546 CA VAL A 35 9.831 -11.449 2.495 1.00 0.00 C ATOM 547 C VAL A 35 9.107 -12.139 3.651 1.00 0.00 C ATOM 548 O VAL A 35 8.040 -12.696 3.478 1.00 0.00 O ATOM 549 CB VAL A 35 8.812 -11.085 1.404 1.00 0.00 C ATOM 550 CG1 VAL A 35 7.709 -10.167 2.000 1.00 0.00 C ATOM 551 CG2 VAL A 35 9.544 -10.347 0.277 1.00 0.00 C ATOM 0 H VAL A 35 11.776 -11.865 1.730 1.00 0.00 H new ATOM 0 HA VAL A 35 10.317 -10.562 2.901 1.00 0.00 H new ATOM 0 HB VAL A 35 8.345 -11.990 1.016 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.989 -9.912 1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.199 -10.689 2.810 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.164 -9.255 2.387 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.833 -10.082 -0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.003 -9.441 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.317 -10.993 -0.139 1.00 0.00 H new ATOM 561 N ASN A 36 9.706 -12.078 4.818 1.00 0.00 N ATOM 562 CA ASN A 36 9.085 -12.719 6.016 1.00 0.00 C ATOM 563 C ASN A 36 8.104 -11.762 6.693 1.00 0.00 C ATOM 564 O ASN A 36 7.692 -11.987 7.815 1.00 0.00 O ATOM 565 CB ASN A 36 10.209 -13.052 7.009 1.00 0.00 C ATOM 566 CG ASN A 36 11.317 -13.807 6.276 1.00 0.00 C ATOM 567 OD1 ASN A 36 11.154 -14.946 5.887 1.00 0.00 O ATOM 568 ND2 ASN A 36 12.459 -13.211 6.067 1.00 0.00 N ATOM 0 H ASN A 36 10.597 -11.612 4.990 1.00 0.00 H new ATOM 0 HA ASN A 36 8.545 -13.615 5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.605 -12.137 7.449 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.820 -13.657 7.828 1.00 0.00 H new ATOM 0 HD21 ASN A 36 13.209 -13.702 5.579 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.602 -12.255 6.391 1.00 0.00 H new ATOM 575 N PHE A 37 7.747 -10.712 5.985 1.00 0.00 N ATOM 576 CA PHE A 37 6.793 -9.710 6.550 1.00 0.00 C ATOM 577 C PHE A 37 7.245 -9.272 7.941 1.00 0.00 C ATOM 578 O PHE A 37 6.463 -9.083 8.851 1.00 0.00 O ATOM 579 CB PHE A 37 5.374 -10.341 6.587 1.00 0.00 C ATOM 580 CG PHE A 37 4.794 -10.263 5.174 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.529 -9.028 4.604 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.582 -11.407 4.427 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.067 -8.941 3.309 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.117 -11.314 3.129 1.00 0.00 C ATOM 585 CZ PHE A 37 3.862 -10.081 2.573 1.00 0.00 C ATOM 0 H PHE A 37 8.077 -10.510 5.041 1.00 0.00 H new ATOM 0 HA PHE A 37 6.769 -8.819 5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.425 -11.377 6.923 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.736 -9.808 7.292 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.686 -8.127 5.179 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.780 -12.377 4.859 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.866 -7.974 2.872 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.953 -12.211 2.550 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.501 -10.011 1.558 1.00 0.00 H new ATOM 595 N SER A 38 8.523 -9.119 8.053 1.00 0.00 N ATOM 596 CA SER A 38 9.126 -8.695 9.328 1.00 0.00 C ATOM 597 C SER A 38 10.488 -8.120 9.030 1.00 0.00 C ATOM 598 O SER A 38 11.275 -7.854 9.915 1.00 0.00 O ATOM 599 CB SER A 38 9.285 -9.923 10.239 1.00 0.00 C ATOM 600 OG SER A 38 9.606 -9.371 11.508 1.00 0.00 O ATOM 0 H SER A 38 9.189 -9.274 7.296 1.00 0.00 H new ATOM 0 HA SER A 38 8.498 -7.954 9.823 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.368 -10.511 10.280 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.073 -10.586 9.881 1.00 0.00 H new ATOM 0 HG SER A 38 10.305 -8.692 11.402 1.00 0.00 H new ATOM 606 N GLU A 39 10.728 -7.946 7.751 1.00 0.00 N ATOM 607 CA GLU A 39 12.018 -7.388 7.285 1.00 0.00 C ATOM 608 C GLU A 39 11.826 -6.666 5.958 1.00 0.00 C ATOM 609 O GLU A 39 12.628 -5.837 5.577 1.00 0.00 O ATOM 610 CB GLU A 39 12.990 -8.564 7.069 1.00 0.00 C ATOM 611 CG GLU A 39 14.386 -8.020 6.752 1.00 0.00 C ATOM 612 CD GLU A 39 15.411 -9.147 6.885 1.00 0.00 C ATOM 613 OE1 GLU A 39 15.238 -10.123 6.173 1.00 0.00 O ATOM 614 OE2 GLU A 39 16.308 -8.970 7.693 1.00 0.00 O ATOM 0 H GLU A 39 10.068 -8.173 7.007 1.00 0.00 H new ATOM 0 HA GLU A 39 12.405 -6.684 8.022 1.00 0.00 H new ATOM 0 HB2 GLU A 39 13.025 -9.189 7.961 1.00 0.00 H new ATOM 0 HB3 GLU A 39 12.639 -9.194 6.252 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.408 -7.610 5.742 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.634 -7.205 7.432 1.00 0.00 H new ATOM 621 N PHE A 40 10.744 -6.997 5.284 1.00 0.00 N ATOM 622 CA PHE A 40 10.448 -6.359 3.973 1.00 0.00 C ATOM 623 C PHE A 40 9.740 -5.023 4.150 1.00 0.00 C ATOM 624 O PHE A 40 10.202 -4.028 3.662 1.00 0.00 O ATOM 625 CB PHE A 40 9.544 -7.301 3.168 1.00 0.00 C ATOM 626 CG PHE A 40 9.195 -6.642 1.831 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.196 -6.233 0.963 1.00 0.00 C ATOM 628 CD2 PHE A 40 7.874 -6.417 1.482 1.00 0.00 C ATOM 629 CE1 PHE A 40 9.883 -5.609 -0.214 1.00 0.00 C ATOM 630 CE2 PHE A 40 7.566 -5.793 0.299 1.00 0.00 C ATOM 631 CZ PHE A 40 8.571 -5.386 -0.550 1.00 0.00 C ATOM 0 H PHE A 40 10.057 -7.684 5.594 1.00 0.00 H new ATOM 0 HA PHE A 40 11.389 -6.177 3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.049 -8.252 2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 40 8.635 -7.519 3.728 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.231 -6.408 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.082 -6.734 2.144 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.671 -5.291 -0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.533 -5.621 0.033 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.327 -4.892 -1.479 1.00 0.00 H new ATOM 641 N SER A 41 8.596 -5.036 4.783 1.00 0.00 N ATOM 642 CA SER A 41 7.864 -3.758 4.990 1.00 0.00 C ATOM 643 C SER A 41 8.789 -2.725 5.616 1.00 0.00 C ATOM 644 O SER A 41 8.536 -1.546 5.557 1.00 0.00 O ATOM 645 CB SER A 41 6.684 -4.021 5.942 1.00 0.00 C ATOM 646 OG SER A 41 7.258 -4.763 7.010 1.00 0.00 O ATOM 0 H SER A 41 8.143 -5.868 5.161 1.00 0.00 H new ATOM 0 HA SER A 41 7.506 -3.380 4.032 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.242 -3.089 6.296 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.891 -4.582 5.448 1.00 0.00 H new ATOM 0 HG SER A 41 6.566 -4.974 7.671 1.00 0.00 H new ATOM 652 N LYS A 42 9.847 -3.187 6.220 1.00 0.00 N ATOM 653 CA LYS A 42 10.776 -2.234 6.836 1.00 0.00 C ATOM 654 C LYS A 42 11.386 -1.373 5.743 1.00 0.00 C ATOM 655 O LYS A 42 11.641 -0.199 5.932 1.00 0.00 O ATOM 656 CB LYS A 42 11.896 -3.010 7.549 1.00 0.00 C ATOM 657 CG LYS A 42 11.282 -4.128 8.403 1.00 0.00 C ATOM 658 CD LYS A 42 10.217 -3.535 9.339 1.00 0.00 C ATOM 659 CE LYS A 42 9.914 -4.537 10.459 1.00 0.00 C ATOM 660 NZ LYS A 42 8.966 -3.947 11.447 1.00 0.00 N ATOM 0 H LYS A 42 10.097 -4.172 6.307 1.00 0.00 H new ATOM 0 HA LYS A 42 10.248 -1.608 7.555 1.00 0.00 H new ATOM 0 HB2 LYS A 42 12.583 -3.433 6.816 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.477 -2.335 8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 42 10.835 -4.886 7.760 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.059 -4.622 8.986 1.00 0.00 H new ATOM 0 HD2 LYS A 42 10.571 -2.595 9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.309 -3.311 8.780 1.00 0.00 H new ATOM 0 HE2 LYS A 42 9.487 -5.446 10.036 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.839 -4.822 10.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.772 -4.639 12.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.387 -3.092 11.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.077 -3.697 10.969 1.00 0.00 H new ATOM 674 N LYS A 43 11.606 -1.985 4.601 1.00 0.00 N ATOM 675 CA LYS A 43 12.191 -1.247 3.467 1.00 0.00 C ATOM 676 C LYS A 43 11.137 -0.394 2.778 1.00 0.00 C ATOM 677 O LYS A 43 11.344 0.782 2.571 1.00 0.00 O ATOM 678 CB LYS A 43 12.755 -2.265 2.444 1.00 0.00 C ATOM 679 CG LYS A 43 14.100 -2.821 2.957 1.00 0.00 C ATOM 680 CD LYS A 43 14.362 -4.196 2.320 1.00 0.00 C ATOM 681 CE LYS A 43 15.830 -4.584 2.522 1.00 0.00 C ATOM 682 NZ LYS A 43 16.011 -6.051 2.337 1.00 0.00 N ATOM 0 H LYS A 43 11.400 -2.967 4.419 1.00 0.00 H new ATOM 0 HA LYS A 43 12.982 -0.597 3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.046 -3.079 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 43 12.894 -1.784 1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.908 -2.133 2.709 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.079 -2.909 4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 43 13.712 -4.946 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.126 -4.166 1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.457 -4.042 1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.155 -4.294 3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.012 -6.298 2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 15.428 -6.563 3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 15.720 -6.318 1.375 1.00 0.00 H new ATOM 696 N CYS A 44 10.004 -0.992 2.442 1.00 0.00 N ATOM 697 CA CYS A 44 8.962 -0.205 1.776 1.00 0.00 C ATOM 698 C CYS A 44 8.569 0.982 2.632 1.00 0.00 C ATOM 699 O CYS A 44 8.308 2.058 2.133 1.00 0.00 O ATOM 700 CB CYS A 44 7.762 -1.110 1.543 1.00 0.00 C ATOM 701 SG CYS A 44 8.089 -2.742 0.834 1.00 0.00 S ATOM 0 H CYS A 44 9.782 -1.974 2.607 1.00 0.00 H new ATOM 0 HA CYS A 44 9.333 0.178 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.254 -1.251 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.067 -0.588 0.885 1.00 0.00 H new ATOM 0 HG CYS A 44 7.592 -3.659 1.609 1.00 0.00 H new ATOM 707 N SER A 45 8.530 0.762 3.910 1.00 0.00 N ATOM 708 CA SER A 45 8.159 1.870 4.826 1.00 0.00 C ATOM 709 C SER A 45 9.138 3.018 4.638 1.00 0.00 C ATOM 710 O SER A 45 8.752 4.161 4.500 1.00 0.00 O ATOM 711 CB SER A 45 8.262 1.364 6.282 1.00 0.00 C ATOM 712 OG SER A 45 8.317 2.548 7.066 1.00 0.00 O ATOM 0 H SER A 45 8.737 -0.130 4.360 1.00 0.00 H new ATOM 0 HA SER A 45 7.144 2.207 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.403 0.749 6.551 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.151 0.750 6.427 1.00 0.00 H new ATOM 0 HG SER A 45 8.382 2.310 8.014 1.00 0.00 H new ATOM 718 N GLU A 46 10.398 2.677 4.632 1.00 0.00 N ATOM 719 CA GLU A 46 11.439 3.710 4.454 1.00 0.00 C ATOM 720 C GLU A 46 11.346 4.295 3.050 1.00 0.00 C ATOM 721 O GLU A 46 11.974 5.291 2.743 1.00 0.00 O ATOM 722 CB GLU A 46 12.817 3.031 4.630 1.00 0.00 C ATOM 723 CG GLU A 46 13.881 4.096 4.901 1.00 0.00 C ATOM 724 CD GLU A 46 15.190 3.412 5.300 1.00 0.00 C ATOM 725 OE1 GLU A 46 15.588 2.530 4.557 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.717 3.809 6.327 1.00 0.00 O ATOM 0 H GLU A 46 10.745 1.724 4.743 1.00 0.00 H new ATOM 0 HA GLU A 46 11.306 4.510 5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.781 2.320 5.455 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.073 2.466 3.734 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.033 4.709 4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.549 4.764 5.696 1.00 0.00 H new ATOM 733 N ARG A 47 10.539 3.638 2.227 1.00 0.00 N ATOM 734 CA ARG A 47 10.333 4.075 0.815 1.00 0.00 C ATOM 735 C ARG A 47 8.982 4.792 0.651 1.00 0.00 C ATOM 736 O ARG A 47 8.728 5.407 -0.367 1.00 0.00 O ATOM 737 CB ARG A 47 10.349 2.782 -0.062 1.00 0.00 C ATOM 738 CG ARG A 47 10.989 3.060 -1.428 1.00 0.00 C ATOM 739 CD ARG A 47 11.336 1.722 -2.091 1.00 0.00 C ATOM 740 NE ARG A 47 11.722 1.970 -3.506 1.00 0.00 N ATOM 741 CZ ARG A 47 12.232 0.996 -4.212 1.00 0.00 C ATOM 742 NH1 ARG A 47 12.388 -0.177 -3.658 1.00 0.00 N ATOM 743 NH2 ARG A 47 12.573 1.230 -5.449 1.00 0.00 N ATOM 0 H ARG A 47 10.012 2.806 2.491 1.00 0.00 H new ATOM 0 HA ARG A 47 11.114 4.775 0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.903 1.996 0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.331 2.417 -0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.303 3.627 -2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.887 3.666 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.153 1.238 -1.557 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.482 1.047 -2.046 1.00 0.00 H new ATOM 0 HE ARG A 47 11.590 2.892 -3.921 1.00 0.00 H new ATOM 0 HH11 ARG A 47 12.113 -0.323 -2.687 1.00 0.00 H new ATOM 0 HH12 ARG A 47 12.785 -0.947 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.440 2.159 -5.848 1.00 0.00 H new ATOM 0 HH22 ARG A 47 12.973 0.484 -6.018 1.00 0.00 H new ATOM 757 N TRP A 48 8.154 4.681 1.671 1.00 0.00 N ATOM 758 CA TRP A 48 6.795 5.327 1.654 1.00 0.00 C ATOM 759 C TRP A 48 6.780 6.582 2.535 1.00 0.00 C ATOM 760 O TRP A 48 6.456 7.663 2.084 1.00 0.00 O ATOM 761 CB TRP A 48 5.830 4.263 2.214 1.00 0.00 C ATOM 762 CG TRP A 48 4.590 4.879 2.869 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.478 5.080 4.166 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.450 5.097 2.258 1.00 0.00 C ATOM 765 NE1 TRP A 48 3.189 5.416 4.328 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.465 5.446 3.159 1.00 0.00 C ATOM 767 CE3 TRP A 48 3.150 5.012 0.921 1.00 0.00 C ATOM 768 CZ2 TRP A 48 1.182 5.690 2.731 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.855 5.265 0.485 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.873 5.601 1.399 1.00 0.00 C ATOM 0 H TRP A 48 8.366 4.164 2.524 1.00 0.00 H new ATOM 0 HA TRP A 48 6.512 5.645 0.651 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.519 3.600 1.407 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.356 3.650 2.946 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.244 4.994 4.922 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.782 5.630 5.238 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.919 4.749 0.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.416 5.952 3.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.616 5.199 -0.566 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.135 5.793 1.064 1.00 0.00 H new ATOM 781 N LYS A 49 7.117 6.392 3.769 1.00 0.00 N ATOM 782 CA LYS A 49 7.141 7.545 4.737 1.00 0.00 C ATOM 783 C LYS A 49 7.936 8.725 4.171 1.00 0.00 C ATOM 784 O LYS A 49 7.862 9.831 4.672 1.00 0.00 O ATOM 785 CB LYS A 49 7.867 7.093 6.029 1.00 0.00 C ATOM 786 CG LYS A 49 7.067 6.005 6.753 1.00 0.00 C ATOM 787 CD LYS A 49 7.656 5.816 8.162 1.00 0.00 C ATOM 788 CE LYS A 49 6.809 4.807 8.950 1.00 0.00 C ATOM 789 NZ LYS A 49 5.611 5.473 9.530 1.00 0.00 N ATOM 0 H LYS A 49 7.381 5.490 4.166 1.00 0.00 H new ATOM 0 HA LYS A 49 6.111 7.849 4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.859 6.716 5.781 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.007 7.948 6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.016 6.288 6.817 1.00 0.00 H new ATOM 0 HG3 LYS A 49 7.112 5.069 6.196 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.685 5.464 8.091 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.681 6.771 8.686 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.498 3.993 8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.407 4.364 9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.049 4.777 10.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.913 6.234 10.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.032 5.875 8.765 1.00 0.00 H new ATOM 803 N THR A 50 8.677 8.451 3.134 1.00 0.00 N ATOM 804 CA THR A 50 9.509 9.500 2.482 1.00 0.00 C ATOM 805 C THR A 50 8.759 10.290 1.408 1.00 0.00 C ATOM 806 O THR A 50 8.986 11.471 1.239 1.00 0.00 O ATOM 807 CB THR A 50 10.682 8.761 1.820 1.00 0.00 C ATOM 808 OG1 THR A 50 11.087 9.547 0.708 1.00 0.00 O ATOM 809 CG2 THR A 50 10.181 7.445 1.215 1.00 0.00 C ATOM 0 H THR A 50 8.742 7.528 2.704 1.00 0.00 H new ATOM 0 HA THR A 50 9.818 10.225 3.235 1.00 0.00 H new ATOM 0 HB THR A 50 11.471 8.589 2.552 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.839 9.110 0.255 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.013 6.920 0.745 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.757 6.821 2.002 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.417 7.656 0.467 1.00 0.00 H new ATOM 817 N MET A 51 7.903 9.629 0.699 1.00 0.00 N ATOM 818 CA MET A 51 7.142 10.333 -0.363 1.00 0.00 C ATOM 819 C MET A 51 6.307 11.486 0.196 1.00 0.00 C ATOM 820 O MET A 51 6.331 11.753 1.384 1.00 0.00 O ATOM 821 CB MET A 51 6.216 9.322 -1.054 1.00 0.00 C ATOM 822 CG MET A 51 7.047 8.143 -1.574 1.00 0.00 C ATOM 823 SD MET A 51 6.257 7.034 -2.767 1.00 0.00 S ATOM 824 CE MET A 51 4.696 6.827 -1.878 1.00 0.00 C ATOM 0 H MET A 51 7.695 8.636 0.805 1.00 0.00 H new ATOM 0 HA MET A 51 7.855 10.758 -1.070 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.460 8.967 -0.354 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.688 9.801 -1.879 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.951 8.544 -2.033 1.00 0.00 H new ATOM 0 HG3 MET A 51 7.362 7.548 -0.717 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.105 6.046 -2.357 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.900 6.545 -0.845 1.00 0.00 H new ATOM 0 HE3 MET A 51 4.140 7.765 -1.895 1.00 0.00 H new ATOM 834 N SER A 52 5.575 12.148 -0.695 1.00 0.00 N ATOM 835 CA SER A 52 4.708 13.305 -0.281 1.00 0.00 C ATOM 836 C SER A 52 3.248 12.892 -0.254 1.00 0.00 C ATOM 837 O SER A 52 2.851 12.000 -0.978 1.00 0.00 O ATOM 838 CB SER A 52 4.879 14.418 -1.327 1.00 0.00 C ATOM 839 OG SER A 52 6.284 14.479 -1.543 1.00 0.00 O ATOM 0 H SER A 52 5.547 11.929 -1.691 1.00 0.00 H new ATOM 0 HA SER A 52 4.999 13.642 0.714 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.344 14.185 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.490 15.369 -0.964 1.00 0.00 H new ATOM 0 HG SER A 52 6.483 15.172 -2.207 1.00 0.00 H new ATOM 845 N ALA A 53 2.473 13.542 0.592 1.00 0.00 N ATOM 846 CA ALA A 53 1.026 13.202 0.685 1.00 0.00 C ATOM 847 C ALA A 53 0.392 13.117 -0.690 1.00 0.00 C ATOM 848 O ALA A 53 -0.604 12.448 -0.872 1.00 0.00 O ATOM 849 CB ALA A 53 0.315 14.289 1.481 1.00 0.00 C ATOM 0 H ALA A 53 2.786 14.287 1.215 1.00 0.00 H new ATOM 0 HA ALA A 53 0.931 12.232 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.746 14.050 1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.745 14.348 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.437 15.248 0.977 1.00 0.00 H new ATOM 855 N LYS A 54 0.966 13.806 -1.638 1.00 0.00 N ATOM 856 CA LYS A 54 0.392 13.755 -2.993 1.00 0.00 C ATOM 857 C LYS A 54 0.464 12.321 -3.487 1.00 0.00 C ATOM 858 O LYS A 54 -0.523 11.757 -3.942 1.00 0.00 O ATOM 859 CB LYS A 54 1.221 14.663 -3.920 1.00 0.00 C ATOM 860 CG LYS A 54 1.090 16.113 -3.442 1.00 0.00 C ATOM 861 CD LYS A 54 1.784 17.054 -4.448 1.00 0.00 C ATOM 862 CE LYS A 54 1.003 17.085 -5.783 1.00 0.00 C ATOM 863 NZ LYS A 54 1.202 18.395 -6.466 1.00 0.00 N ATOM 0 H LYS A 54 1.794 14.391 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.644 14.095 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.267 14.356 -3.911 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.871 14.572 -4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.038 16.381 -3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.540 16.223 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.846 18.060 -4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.806 16.718 -4.625 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.341 16.275 -6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.058 16.922 -5.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.673 18.404 -7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.858 19.162 -5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.214 18.535 -6.661 1.00 0.00 H new ATOM 877 N GLU A 55 1.633 11.743 -3.374 1.00 0.00 N ATOM 878 CA GLU A 55 1.792 10.354 -3.823 1.00 0.00 C ATOM 879 C GLU A 55 1.009 9.442 -2.899 1.00 0.00 C ATOM 880 O GLU A 55 0.187 8.661 -3.339 1.00 0.00 O ATOM 881 CB GLU A 55 3.274 9.986 -3.749 1.00 0.00 C ATOM 882 CG GLU A 55 4.075 10.949 -4.631 1.00 0.00 C ATOM 883 CD GLU A 55 5.506 10.427 -4.782 1.00 0.00 C ATOM 884 OE1 GLU A 55 5.631 9.328 -5.297 1.00 0.00 O ATOM 885 OE2 GLU A 55 6.394 11.158 -4.374 1.00 0.00 O ATOM 0 H GLU A 55 2.471 12.181 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 55 1.427 10.244 -4.844 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.624 10.041 -2.718 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.423 8.959 -4.082 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.604 11.041 -5.610 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.084 11.944 -4.187 1.00 0.00 H new ATOM 892 N LYS A 56 1.249 9.570 -1.618 1.00 0.00 N ATOM 893 CA LYS A 56 0.514 8.710 -0.682 1.00 0.00 C ATOM 894 C LYS A 56 -0.962 9.059 -0.773 1.00 0.00 C ATOM 895 O LYS A 56 -1.794 8.445 -0.142 1.00 0.00 O ATOM 896 CB LYS A 56 1.012 8.977 0.750 1.00 0.00 C ATOM 897 CG LYS A 56 2.558 8.962 0.767 1.00 0.00 C ATOM 898 CD LYS A 56 3.082 8.760 2.237 1.00 0.00 C ATOM 899 CE LYS A 56 4.187 9.780 2.549 1.00 0.00 C ATOM 900 NZ LYS A 56 3.633 11.165 2.549 1.00 0.00 N ATOM 0 H LYS A 56 1.911 10.223 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 56 0.670 7.660 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.643 9.940 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.622 8.219 1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.928 8.161 0.128 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.943 9.898 0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.260 8.876 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.467 7.747 2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.631 9.559 3.520 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.983 9.700 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.245 11.784 1.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.676 11.156 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.591 11.522 3.525 1.00 0.00 H new ATOM 914 N GLY A 57 -1.238 10.061 -1.579 1.00 0.00 N ATOM 915 CA GLY A 57 -2.645 10.527 -1.775 1.00 0.00 C ATOM 916 C GLY A 57 -3.446 9.563 -2.662 1.00 0.00 C ATOM 917 O GLY A 57 -4.536 9.163 -2.309 1.00 0.00 O ATOM 0 H GLY A 57 -0.539 10.578 -2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.135 10.622 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.640 11.519 -2.228 1.00 0.00 H new ATOM 921 N LYS A 58 -2.916 9.217 -3.811 1.00 0.00 N ATOM 922 CA LYS A 58 -3.681 8.287 -4.672 1.00 0.00 C ATOM 923 C LYS A 58 -3.733 6.921 -4.019 1.00 0.00 C ATOM 924 O LYS A 58 -4.579 6.105 -4.324 1.00 0.00 O ATOM 925 CB LYS A 58 -2.978 8.167 -6.027 1.00 0.00 C ATOM 926 CG LYS A 58 -1.471 7.841 -5.808 1.00 0.00 C ATOM 927 CD LYS A 58 -0.999 6.875 -6.878 1.00 0.00 C ATOM 928 CE LYS A 58 0.515 6.754 -6.802 1.00 0.00 C ATOM 929 NZ LYS A 58 0.987 5.594 -7.611 1.00 0.00 N ATOM 0 H LYS A 58 -2.016 9.531 -4.174 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.694 8.665 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.447 7.384 -6.623 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.082 9.097 -6.585 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.881 8.757 -5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.322 7.406 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.462 5.899 -6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.299 7.229 -7.864 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.978 7.671 -7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.824 6.631 -5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.833 5.868 -8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.221 4.802 -6.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.237 5.301 -8.269 1.00 0.00 H new ATOM 943 N PHE A 59 -2.813 6.709 -3.124 1.00 0.00 N ATOM 944 CA PHE A 59 -2.754 5.413 -2.409 1.00 0.00 C ATOM 945 C PHE A 59 -3.782 5.450 -1.310 1.00 0.00 C ATOM 946 O PHE A 59 -4.249 4.430 -0.840 1.00 0.00 O ATOM 947 CB PHE A 59 -1.349 5.252 -1.781 1.00 0.00 C ATOM 948 CG PHE A 59 -0.373 4.657 -2.810 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.592 3.403 -3.336 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.753 5.361 -3.207 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.293 2.859 -4.240 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.636 4.815 -4.109 1.00 0.00 C ATOM 953 CZ PHE A 59 1.406 3.566 -4.627 1.00 0.00 C ATOM 0 H PHE A 59 -2.096 7.384 -2.857 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.947 4.584 -3.090 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.983 6.220 -1.438 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.406 4.605 -0.906 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.465 2.842 -3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.938 6.346 -2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.112 1.875 -4.646 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.512 5.371 -4.410 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.098 3.139 -5.338 1.00 0.00 H new ATOM 963 N GLU A 60 -4.114 6.649 -0.922 1.00 0.00 N ATOM 964 CA GLU A 60 -5.108 6.825 0.141 1.00 0.00 C ATOM 965 C GLU A 60 -6.466 6.556 -0.448 1.00 0.00 C ATOM 966 O GLU A 60 -7.397 6.219 0.247 1.00 0.00 O ATOM 967 CB GLU A 60 -5.014 8.308 0.651 1.00 0.00 C ATOM 968 CG GLU A 60 -4.689 8.339 2.152 1.00 0.00 C ATOM 969 CD GLU A 60 -5.823 7.665 2.932 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.957 7.992 2.626 1.00 0.00 O ATOM 971 OE2 GLU A 60 -5.488 6.864 3.788 1.00 0.00 O ATOM 0 H GLU A 60 -3.730 7.513 -1.306 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.934 6.145 0.975 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.244 8.842 0.095 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.956 8.823 0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.747 7.825 2.342 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.564 9.369 2.487 1.00 0.00 H new ATOM 978 N ASP A 61 -6.537 6.700 -1.742 1.00 0.00 N ATOM 979 CA ASP A 61 -7.820 6.462 -2.443 1.00 0.00 C ATOM 980 C ASP A 61 -8.009 4.979 -2.698 1.00 0.00 C ATOM 981 O ASP A 61 -9.114 4.485 -2.684 1.00 0.00 O ATOM 982 CB ASP A 61 -7.769 7.203 -3.785 1.00 0.00 C ATOM 983 CG ASP A 61 -9.173 7.254 -4.393 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.634 6.194 -4.778 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.702 8.351 -4.437 1.00 0.00 O ATOM 0 H ASP A 61 -5.758 6.973 -2.341 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.649 6.820 -1.833 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.387 8.213 -3.640 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.084 6.698 -4.466 1.00 0.00 H new ATOM 990 N MET A 62 -6.922 4.288 -2.941 1.00 0.00 N ATOM 991 CA MET A 62 -7.041 2.841 -3.194 1.00 0.00 C ATOM 992 C MET A 62 -7.397 2.133 -1.914 1.00 0.00 C ATOM 993 O MET A 62 -8.254 1.282 -1.903 1.00 0.00 O ATOM 994 CB MET A 62 -5.693 2.303 -3.732 1.00 0.00 C ATOM 995 CG MET A 62 -5.451 2.805 -5.187 1.00 0.00 C ATOM 996 SD MET A 62 -4.504 1.725 -6.289 1.00 0.00 S ATOM 997 CE MET A 62 -2.916 1.882 -5.446 1.00 0.00 C ATOM 0 H MET A 62 -5.976 4.667 -2.972 1.00 0.00 H new ATOM 0 HA MET A 62 -7.823 2.662 -3.932 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.879 2.632 -3.087 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.695 1.213 -3.712 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.422 2.989 -5.647 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.938 3.765 -5.132 1.00 0.00 H new ATOM 0 HE1 MET A 62 -2.198 2.364 -6.109 1.00 0.00 H new ATOM 0 HE2 MET A 62 -3.040 2.485 -4.546 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.550 0.892 -5.172 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.726 2.477 -0.854 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.044 1.816 0.421 1.00 0.00 C ATOM 1009 C ALA A 63 -8.494 2.114 0.774 1.00 0.00 C ATOM 1010 O ALA A 63 -9.177 1.298 1.359 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.121 2.380 1.514 1.00 0.00 C ATOM 0 H ALA A 63 -5.984 3.176 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.899 0.739 0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.347 1.898 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.082 2.188 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.280 3.455 1.605 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.940 3.292 0.400 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.329 3.663 0.695 1.00 0.00 C ATOM 1019 C LYS A 64 -11.247 2.826 -0.164 1.00 0.00 C ATOM 1020 O LYS A 64 -12.275 2.341 0.283 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.523 5.145 0.349 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.895 5.602 0.837 1.00 0.00 C ATOM 1023 CD LYS A 64 -12.008 7.123 0.667 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.244 7.626 1.415 1.00 0.00 C ATOM 1025 NZ LYS A 64 -14.488 7.160 0.739 1.00 0.00 N ATOM 0 H LYS A 64 -8.392 3.997 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.554 3.495 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.741 5.744 0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.440 5.293 -0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.681 5.101 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.032 5.329 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.112 7.611 1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.080 7.378 -0.390 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.225 7.266 2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.232 8.715 1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.316 7.579 1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.471 7.452 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.546 6.123 0.795 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.851 2.655 -1.393 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.666 1.861 -2.301 1.00 0.00 C ATOM 1041 C ALA A 65 -11.594 0.420 -1.895 1.00 0.00 C ATOM 1042 O ALA A 65 -12.483 -0.355 -2.172 1.00 0.00 O ATOM 1043 CB ALA A 65 -11.120 2.016 -3.729 1.00 0.00 C ATOM 0 H ALA A 65 -9.994 3.038 -1.793 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.701 2.200 -2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.725 1.424 -4.416 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -11.160 3.065 -4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -10.087 1.669 -3.763 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.528 0.082 -1.226 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.368 -1.307 -0.782 1.00 0.00 C ATOM 1051 C ASP A 66 -11.279 -1.544 0.387 1.00 0.00 C ATOM 1052 O ASP A 66 -11.815 -2.619 0.548 1.00 0.00 O ATOM 1053 CB ASP A 66 -8.905 -1.537 -0.340 1.00 0.00 C ATOM 1054 CG ASP A 66 -8.625 -3.039 -0.271 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -8.811 -3.674 -1.296 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.237 -3.469 0.803 1.00 0.00 O ATOM 0 H ASP A 66 -9.768 0.714 -0.973 1.00 0.00 H new ATOM 0 HA ASP A 66 -10.614 -1.990 -1.595 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.222 -1.061 -1.043 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.731 -1.078 0.633 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.434 -0.512 1.195 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.309 -0.626 2.375 1.00 0.00 C ATOM 1063 C LYS A 67 -13.660 -1.156 1.947 1.00 0.00 C ATOM 1064 O LYS A 67 -14.249 -1.979 2.616 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.485 0.775 2.996 1.00 0.00 C ATOM 1066 CG LYS A 67 -13.024 0.631 4.420 1.00 0.00 C ATOM 1067 CD LYS A 67 -13.134 2.014 5.061 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.610 1.864 6.510 1.00 0.00 C ATOM 1069 NZ LYS A 67 -14.995 1.312 6.550 1.00 0.00 N ATOM 0 H LYS A 67 -10.985 0.396 1.073 1.00 0.00 H new ATOM 0 HA LYS A 67 -11.867 -1.306 3.104 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.532 1.303 3.007 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -13.172 1.369 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -14.000 0.146 4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.362 -0.004 5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -12.168 2.518 5.034 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.833 2.634 4.499 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -12.934 1.205 7.055 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -13.583 2.832 7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -15.397 1.451 7.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -15.585 1.804 5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -14.970 0.296 6.330 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.133 -0.668 0.828 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.439 -1.138 0.346 1.00 0.00 C ATOM 1085 C ALA A 68 -15.329 -2.552 -0.181 1.00 0.00 C ATOM 1086 O ALA A 68 -16.114 -3.402 0.174 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.907 -0.215 -0.789 1.00 0.00 C ATOM 0 H ALA A 68 -13.668 0.026 0.243 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.152 -1.123 1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.876 -0.553 -1.156 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.996 0.805 -0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.181 -0.241 -1.602 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.351 -2.779 -1.020 1.00 0.00 N ATOM 1094 CA ARG A 69 -14.172 -4.149 -1.584 1.00 0.00 C ATOM 1095 C ARG A 69 -14.092 -5.151 -0.458 1.00 0.00 C ATOM 1096 O ARG A 69 -14.258 -6.338 -0.655 1.00 0.00 O ATOM 1097 CB ARG A 69 -12.839 -4.215 -2.368 1.00 0.00 C ATOM 1098 CG ARG A 69 -12.945 -3.411 -3.677 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.056 -3.995 -4.575 1.00 0.00 C ATOM 1100 NE ARG A 69 -15.295 -3.211 -4.345 1.00 0.00 N ATOM 1101 CZ ARG A 69 -16.432 -3.648 -4.818 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -16.449 -4.772 -5.483 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -17.513 -2.947 -4.610 1.00 0.00 N ATOM 0 H ARG A 69 -13.676 -2.083 -1.336 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.014 -4.373 -2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.029 -3.819 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.592 -5.253 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.160 -2.366 -3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -11.991 -3.434 -4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.763 -3.945 -5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -14.222 -5.046 -4.340 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.259 -2.337 -3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -15.584 -5.293 -5.626 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -17.327 -5.129 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.461 -2.074 -4.086 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.409 -3.273 -4.972 1.00 0.00 H new ATOM 1117 N TYR A 70 -13.838 -4.639 0.714 1.00 0.00 N ATOM 1118 CA TYR A 70 -13.735 -5.517 1.891 1.00 0.00 C ATOM 1119 C TYR A 70 -15.114 -5.899 2.402 1.00 0.00 C ATOM 1120 O TYR A 70 -15.554 -7.009 2.240 1.00 0.00 O ATOM 1121 CB TYR A 70 -12.965 -4.728 3.009 1.00 0.00 C ATOM 1122 CG TYR A 70 -11.825 -5.582 3.550 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -10.819 -5.983 2.713 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -11.786 -5.955 4.878 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -9.780 -6.743 3.181 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -10.748 -6.719 5.353 1.00 0.00 C ATOM 1127 CZ TYR A 70 -9.730 -7.116 4.507 1.00 0.00 C ATOM 1128 OH TYR A 70 -8.654 -7.828 4.984 1.00 0.00 O ATOM 0 H TYR A 70 -13.698 -3.646 0.898 1.00 0.00 H new ATOM 0 HA TYR A 70 -13.209 -6.433 1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.573 -3.795 2.604 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.648 -4.463 3.816 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -10.845 -5.697 1.672 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -12.575 -5.645 5.547 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.995 -7.052 2.507 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -10.727 -7.011 6.393 1.00 0.00 H new ATOM 0 HH TYR A 70 -8.778 -8.008 5.939 1.00 0.00 H new