USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=24 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= -15.2! C(o=-22!,f=-25!) USER MOD Set 1.2: A 30 HIS : no HD1:sc= -7.23! C(o=-22!,f=-24!) USER MOD Set 2.1: A 22 SER OG : rot 38:sc= 0.3 USER MOD Set 2.2: A 44 CYS SG : rot 110:sc= -4.91! USER MOD Set 3.1: A 13 SER OG : rot 180:sc= -0.115 USER MOD Set 3.2: A 14 SER OG : rot -146:sc= -0.0325 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 161:sc= -0.877 (180deg=-2.22) USER MOD Single : A 15 TYR OH : rot 180:sc= -2.05 USER MOD Single : A 20 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.9) USER MOD Single : A 21 THR OG1 : rot 101:sc= 1.28 USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.297) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc=-0.00944 (180deg=-0.173) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.272 USER MOD Single : A 36 ASN : amide:sc= -0.0783 K(o=-0.078,f=-0.98) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0499 USER MOD Single : A 41 SER OG : rot 180:sc=0.000534 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 164:sc= -0.0155 (180deg=-0.222) 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 -166:sc= -0.489 (180deg=-1.2) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 161:sc= -0.463 (180deg=-1.15) USER MOD Single : A 56 LYS NZ :NH3+ -136:sc= -1.39! (180deg=-3.42!) USER MOD Single : A 58 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0254) USER MOD Single : A 62 MET CE :methyl -107:sc= -0.33 (180deg=-1.17) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ -154:sc= -0.287 (180deg=-1.11) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -8.898 -5.646 4.139 1.00 0.00 N ATOM 155 CA LYS A 11 -8.962 -4.166 4.288 1.00 0.00 C ATOM 156 C LYS A 11 -7.548 -3.579 4.519 1.00 0.00 C ATOM 157 O LYS A 11 -7.292 -2.910 5.502 1.00 0.00 O ATOM 158 CB LYS A 11 -9.886 -3.854 5.500 1.00 0.00 C ATOM 159 CG LYS A 11 -10.466 -2.443 5.352 1.00 0.00 C ATOM 160 CD LYS A 11 -10.967 -1.944 6.714 1.00 0.00 C ATOM 161 CE LYS A 11 -12.121 -2.839 7.191 1.00 0.00 C ATOM 162 NZ LYS A 11 -12.904 -2.151 8.259 1.00 0.00 N ATOM 0 HA LYS A 11 -9.359 -3.712 3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.692 -4.586 5.554 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.322 -3.931 6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.706 -1.766 4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.285 -2.450 4.633 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.155 -1.960 7.441 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.303 -0.910 6.634 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.773 -3.081 6.352 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.726 -3.782 7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.681 -2.768 8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.282 -1.942 9.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.296 -1.263 7.885 1.00 0.00 H new ATOM 176 N MET A 12 -6.663 -3.838 3.581 1.00 0.00 N ATOM 177 CA MET A 12 -5.266 -3.319 3.707 1.00 0.00 C ATOM 178 C MET A 12 -5.238 -1.799 3.878 1.00 0.00 C ATOM 179 O MET A 12 -6.165 -1.106 3.505 1.00 0.00 O ATOM 180 CB MET A 12 -4.495 -3.692 2.401 1.00 0.00 C ATOM 181 CG MET A 12 -3.689 -4.979 2.618 1.00 0.00 C ATOM 182 SD MET A 12 -2.908 -5.721 1.166 1.00 0.00 S ATOM 183 CE MET A 12 -2.321 -4.182 0.411 1.00 0.00 C ATOM 0 H MET A 12 -6.849 -4.383 2.739 1.00 0.00 H new ATOM 0 HA MET A 12 -4.806 -3.764 4.589 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.199 -3.828 1.580 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.827 -2.878 2.118 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.910 -4.770 3.351 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.352 -5.722 3.061 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.532 -4.407 -0.307 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.148 -3.689 -0.100 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.929 -3.523 1.186 1.00 0.00 H new ATOM 193 N SER A 13 -4.146 -1.321 4.439 1.00 0.00 N ATOM 194 CA SER A 13 -3.995 0.143 4.658 1.00 0.00 C ATOM 195 C SER A 13 -3.435 0.797 3.405 1.00 0.00 C ATOM 196 O SER A 13 -3.127 0.129 2.444 1.00 0.00 O ATOM 197 CB SER A 13 -3.000 0.361 5.810 1.00 0.00 C ATOM 198 OG SER A 13 -3.060 1.758 6.061 1.00 0.00 O ATOM 0 H SER A 13 -3.358 -1.888 4.751 1.00 0.00 H new ATOM 0 HA SER A 13 -4.965 0.580 4.894 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.280 -0.215 6.692 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.993 0.049 5.532 1.00 0.00 H new ATOM 0 HG SER A 13 -2.449 1.985 6.793 1.00 0.00 H new ATOM 204 N SER A 14 -3.297 2.085 3.438 1.00 0.00 N ATOM 205 CA SER A 14 -2.761 2.783 2.257 1.00 0.00 C ATOM 206 C SER A 14 -1.283 2.500 2.093 1.00 0.00 C ATOM 207 O SER A 14 -0.765 2.502 0.993 1.00 0.00 O ATOM 208 CB SER A 14 -2.973 4.279 2.478 1.00 0.00 C ATOM 209 OG SER A 14 -2.214 4.567 3.639 1.00 0.00 O ATOM 0 H SER A 14 -3.533 2.681 4.232 1.00 0.00 H new ATOM 0 HA SER A 14 -3.270 2.440 1.356 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.630 4.861 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.027 4.515 2.622 1.00 0.00 H new ATOM 0 HG SER A 14 -2.662 5.267 4.158 1.00 0.00 H new ATOM 215 N TYR A 15 -0.627 2.258 3.190 1.00 0.00 N ATOM 216 CA TYR A 15 0.819 1.969 3.122 1.00 0.00 C ATOM 217 C TYR A 15 1.020 0.552 2.624 1.00 0.00 C ATOM 218 O TYR A 15 1.804 0.304 1.735 1.00 0.00 O ATOM 219 CB TYR A 15 1.416 2.094 4.547 1.00 0.00 C ATOM 220 CG TYR A 15 2.811 1.435 4.598 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.724 1.604 3.564 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.158 0.637 5.664 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.948 0.984 3.608 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.388 0.017 5.702 1.00 0.00 C ATOM 225 CZ TYR A 15 5.288 0.186 4.675 1.00 0.00 C ATOM 226 OH TYR A 15 6.501 -0.451 4.703 1.00 0.00 O ATOM 0 H TYR A 15 -1.033 2.249 4.126 1.00 0.00 H new ATOM 0 HA TYR A 15 1.310 2.669 2.445 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.491 3.145 4.827 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.754 1.618 5.270 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.469 2.227 2.720 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.461 0.496 6.477 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.649 1.124 2.799 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.648 -0.607 6.545 1.00 0.00 H new ATOM 0 HH TYR A 15 6.578 -0.972 5.529 1.00 0.00 H new ATOM 236 N ALA A 16 0.322 -0.356 3.229 1.00 0.00 N ATOM 237 CA ALA A 16 0.454 -1.756 2.807 1.00 0.00 C ATOM 238 C ALA A 16 0.169 -1.883 1.321 1.00 0.00 C ATOM 239 O ALA A 16 0.656 -2.785 0.669 1.00 0.00 O ATOM 240 CB ALA A 16 -0.552 -2.602 3.583 1.00 0.00 C ATOM 0 H ALA A 16 -0.331 -0.185 3.994 1.00 0.00 H new ATOM 0 HA ALA A 16 1.470 -2.098 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.463 -3.645 3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.351 -2.518 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.562 -2.248 3.375 1.00 0.00 H new ATOM 246 N PHE A 17 -0.624 -0.973 0.801 1.00 0.00 N ATOM 247 CA PHE A 17 -0.937 -1.042 -0.645 1.00 0.00 C ATOM 248 C PHE A 17 0.299 -0.652 -1.434 1.00 0.00 C ATOM 249 O PHE A 17 0.530 -1.141 -2.518 1.00 0.00 O ATOM 250 CB PHE A 17 -2.118 -0.054 -0.944 1.00 0.00 C ATOM 251 CG PHE A 17 -3.362 -0.827 -1.424 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.496 -1.179 -2.755 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.382 -1.148 -0.540 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.630 -1.834 -3.193 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.511 -1.803 -0.983 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.635 -2.145 -2.308 1.00 0.00 C ATOM 0 H PHE A 17 -1.056 -0.203 1.312 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.232 -2.051 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.360 0.514 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.814 0.665 -1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.709 -0.940 -3.455 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.291 -0.883 0.503 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.728 -2.103 -4.234 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.300 -2.048 -0.287 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.521 -2.657 -2.654 1.00 0.00 H new ATOM 266 N PHE A 18 1.070 0.221 -0.863 1.00 0.00 N ATOM 267 CA PHE A 18 2.304 0.669 -1.549 1.00 0.00 C ATOM 268 C PHE A 18 3.377 -0.393 -1.380 1.00 0.00 C ATOM 269 O PHE A 18 4.338 -0.425 -2.124 1.00 0.00 O ATOM 270 CB PHE A 18 2.761 2.019 -0.921 1.00 0.00 C ATOM 271 CG PHE A 18 4.245 2.281 -1.207 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.223 1.745 -0.387 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.626 3.081 -2.270 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.555 2.011 -0.626 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.959 3.342 -2.504 1.00 0.00 C ATOM 276 CZ PHE A 18 6.921 2.806 -1.680 1.00 0.00 C ATOM 0 H PHE A 18 0.899 0.644 0.049 1.00 0.00 H new ATOM 0 HA PHE A 18 2.122 0.816 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.160 2.834 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.592 2.000 0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.942 1.115 0.444 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.874 3.503 -2.920 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.312 1.591 0.020 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.248 3.968 -3.335 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.965 3.012 -1.864 1.00 0.00 H new ATOM 286 N VAL A 19 3.193 -1.254 -0.388 1.00 0.00 N ATOM 287 CA VAL A 19 4.186 -2.319 -0.158 1.00 0.00 C ATOM 288 C VAL A 19 3.931 -3.440 -1.099 1.00 0.00 C ATOM 289 O VAL A 19 4.842 -3.961 -1.666 1.00 0.00 O ATOM 290 CB VAL A 19 4.083 -2.845 1.293 1.00 0.00 C ATOM 291 CG1 VAL A 19 5.027 -4.059 1.457 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.520 -1.727 2.267 1.00 0.00 C ATOM 0 H VAL A 19 2.400 -1.248 0.254 1.00 0.00 H new ATOM 0 HA VAL A 19 5.184 -1.912 -0.321 1.00 0.00 H new ATOM 0 HB VAL A 19 3.057 -3.143 1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.961 -4.436 2.477 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.734 -4.844 0.760 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.052 -3.753 1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.450 -2.090 3.292 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.549 -1.440 2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.869 -0.862 2.143 1.00 0.00 H new ATOM 302 N GLN A 20 2.689 -3.814 -1.242 1.00 0.00 N ATOM 303 CA GLN A 20 2.400 -4.916 -2.167 1.00 0.00 C ATOM 304 C GLN A 20 2.867 -4.491 -3.538 1.00 0.00 C ATOM 305 O GLN A 20 3.237 -5.296 -4.372 1.00 0.00 O ATOM 306 CB GLN A 20 0.862 -5.233 -2.134 1.00 0.00 C ATOM 307 CG GLN A 20 0.074 -4.441 -3.221 1.00 0.00 C ATOM 308 CD GLN A 20 0.046 -5.222 -4.553 1.00 0.00 C ATOM 309 OE1 GLN A 20 0.755 -6.188 -4.746 1.00 0.00 O ATOM 310 NE2 GLN A 20 -0.771 -4.832 -5.494 1.00 0.00 N ATOM 0 H GLN A 20 1.885 -3.407 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 20 2.921 -5.831 -1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.710 -6.302 -2.284 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.464 -4.989 -1.149 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.945 -4.260 -2.879 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.537 -3.466 -3.375 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.372 -4.022 -5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.808 -5.338 -6.379 1.00 0.00 H new ATOM 319 N THR A 21 2.877 -3.195 -3.717 1.00 0.00 N ATOM 320 CA THR A 21 3.312 -2.631 -5.001 1.00 0.00 C ATOM 321 C THR A 21 4.814 -2.616 -5.034 1.00 0.00 C ATOM 322 O THR A 21 5.421 -2.725 -6.082 1.00 0.00 O ATOM 323 CB THR A 21 2.770 -1.205 -5.115 1.00 0.00 C ATOM 324 OG1 THR A 21 1.364 -1.339 -5.060 1.00 0.00 O ATOM 325 CG2 THR A 21 3.037 -0.626 -6.501 1.00 0.00 C ATOM 0 H THR A 21 2.598 -2.509 -3.015 1.00 0.00 H new ATOM 0 HA THR A 21 2.939 -3.228 -5.833 1.00 0.00 H new ATOM 0 HB THR A 21 3.221 -0.578 -4.345 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.049 -1.111 -4.161 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.641 0.388 -6.554 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.111 -0.607 -6.687 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.550 -1.245 -7.254 1.00 0.00 H new ATOM 333 N SER A 22 5.400 -2.483 -3.867 1.00 0.00 N ATOM 334 CA SER A 22 6.878 -2.461 -3.794 1.00 0.00 C ATOM 335 C SER A 22 7.398 -3.885 -3.857 1.00 0.00 C ATOM 336 O SER A 22 8.511 -4.127 -4.253 1.00 0.00 O ATOM 337 CB SER A 22 7.296 -1.839 -2.450 1.00 0.00 C ATOM 338 OG SER A 22 8.702 -1.687 -2.562 1.00 0.00 O ATOM 0 H SER A 22 4.915 -2.390 -2.974 1.00 0.00 H new ATOM 0 HA SER A 22 7.285 -1.880 -4.622 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.803 -0.881 -2.284 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.030 -2.484 -1.612 1.00 0.00 H new ATOM 0 HG SER A 22 8.930 -1.420 -3.477 1.00 0.00 H new ATOM 344 N ARG A 23 6.545 -4.799 -3.473 1.00 0.00 N ATOM 345 CA ARG A 23 6.918 -6.245 -3.480 1.00 0.00 C ATOM 346 C ARG A 23 7.109 -6.748 -4.898 1.00 0.00 C ATOM 347 O ARG A 23 8.053 -7.453 -5.186 1.00 0.00 O ATOM 348 CB ARG A 23 5.756 -7.036 -2.784 1.00 0.00 C ATOM 349 CG ARG A 23 6.314 -8.185 -1.905 1.00 0.00 C ATOM 350 CD ARG A 23 5.262 -8.575 -0.848 1.00 0.00 C ATOM 351 NE ARG A 23 5.528 -9.972 -0.402 1.00 0.00 N ATOM 352 CZ ARG A 23 5.192 -10.970 -1.178 1.00 0.00 C ATOM 353 NH1 ARG A 23 4.628 -10.713 -2.326 1.00 0.00 N ATOM 354 NH2 ARG A 23 5.435 -12.189 -0.779 1.00 0.00 N ATOM 0 H ARG A 23 5.597 -4.603 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 23 7.860 -6.389 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.166 -6.356 -2.169 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.086 -7.445 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.559 -9.047 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.237 -7.870 -1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.308 -7.892 0.000 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.259 -8.497 -1.267 1.00 0.00 H new ATOM 0 HE ARG A 23 5.968 -10.148 0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.456 -9.747 -2.605 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.359 -11.478 -2.945 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.880 -12.351 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.180 -12.980 -1.371 1.00 0.00 H new ATOM 368 N GLU A 24 6.213 -6.387 -5.753 1.00 0.00 N ATOM 369 CA GLU A 24 6.335 -6.840 -7.156 1.00 0.00 C ATOM 370 C GLU A 24 7.634 -6.328 -7.755 1.00 0.00 C ATOM 371 O GLU A 24 8.207 -6.944 -8.634 1.00 0.00 O ATOM 372 CB GLU A 24 5.157 -6.265 -7.959 1.00 0.00 C ATOM 373 CG GLU A 24 3.859 -6.920 -7.487 1.00 0.00 C ATOM 374 CD GLU A 24 2.669 -6.204 -8.130 1.00 0.00 C ATOM 375 OE1 GLU A 24 2.298 -5.176 -7.586 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.198 -6.723 -9.128 1.00 0.00 O ATOM 0 H GLU A 24 5.404 -5.801 -5.547 1.00 0.00 H new ATOM 0 HA GLU A 24 6.328 -7.929 -7.190 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.103 -5.185 -7.825 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.304 -6.447 -9.024 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.852 -7.976 -7.757 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.786 -6.868 -6.401 1.00 0.00 H new ATOM 383 N GLU A 25 8.077 -5.196 -7.252 1.00 0.00 N ATOM 384 CA GLU A 25 9.331 -4.586 -7.746 1.00 0.00 C ATOM 385 C GLU A 25 10.549 -5.207 -7.042 1.00 0.00 C ATOM 386 O GLU A 25 11.603 -5.360 -7.628 1.00 0.00 O ATOM 387 CB GLU A 25 9.226 -3.031 -7.466 1.00 0.00 C ATOM 388 CG GLU A 25 10.372 -2.528 -6.567 1.00 0.00 C ATOM 389 CD GLU A 25 10.203 -1.026 -6.330 1.00 0.00 C ATOM 390 OE1 GLU A 25 10.722 -0.286 -7.151 1.00 0.00 O ATOM 391 OE2 GLU A 25 9.565 -0.702 -5.343 1.00 0.00 O ATOM 0 H GLU A 25 7.609 -4.672 -6.512 1.00 0.00 H new ATOM 0 HA GLU A 25 9.465 -4.769 -8.812 1.00 0.00 H new ATOM 0 HB2 GLU A 25 9.243 -2.490 -8.412 1.00 0.00 H new ATOM 0 HB3 GLU A 25 8.270 -2.812 -6.991 1.00 0.00 H new ATOM 0 HG2 GLU A 25 10.365 -3.061 -5.616 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.334 -2.728 -7.038 1.00 0.00 H new ATOM 398 N HIS A 26 10.365 -5.548 -5.799 1.00 0.00 N ATOM 399 CA HIS A 26 11.476 -6.162 -5.015 1.00 0.00 C ATOM 400 C HIS A 26 11.604 -7.636 -5.362 1.00 0.00 C ATOM 401 O HIS A 26 12.619 -8.244 -5.138 1.00 0.00 O ATOM 402 CB HIS A 26 11.132 -5.964 -3.498 1.00 0.00 C ATOM 403 CG HIS A 26 11.578 -7.152 -2.614 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.325 -7.049 -1.623 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.201 -8.482 -2.652 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.459 -8.155 -1.021 1.00 0.00 C ATOM 407 NE2 HIS A 26 11.778 -9.138 -1.608 1.00 0.00 N ATOM 0 H HIS A 26 9.490 -5.428 -5.288 1.00 0.00 H new ATOM 0 HA HIS A 26 12.432 -5.692 -5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.610 -5.053 -3.139 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.056 -5.823 -3.391 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.774 -6.181 -1.332 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.553 -8.929 -3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.058 -8.286 -0.132 1.00 0.00 H new ATOM 415 N LYS A 27 10.573 -8.176 -5.916 1.00 0.00 N ATOM 416 CA LYS A 27 10.621 -9.600 -6.279 1.00 0.00 C ATOM 417 C LYS A 27 11.592 -9.806 -7.446 1.00 0.00 C ATOM 418 O LYS A 27 11.873 -10.919 -7.840 1.00 0.00 O ATOM 419 CB LYS A 27 9.198 -10.021 -6.710 1.00 0.00 C ATOM 420 CG LYS A 27 9.188 -11.510 -7.119 1.00 0.00 C ATOM 421 CD LYS A 27 7.766 -12.072 -6.962 1.00 0.00 C ATOM 422 CE LYS A 27 7.656 -13.385 -7.736 1.00 0.00 C ATOM 423 NZ LYS A 27 8.713 -14.334 -7.296 1.00 0.00 N ATOM 0 H LYS A 27 9.701 -7.694 -6.133 1.00 0.00 H new ATOM 0 HA LYS A 27 10.961 -10.198 -5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.498 -9.856 -5.891 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.865 -9.404 -7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.522 -11.617 -8.151 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.885 -12.074 -6.498 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.542 -12.237 -5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.035 -11.354 -7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.672 -13.827 -7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.751 -13.194 -8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.473 -15.294 -7.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.626 -14.051 -7.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.780 -14.322 -6.258 1.00 0.00 H new ATOM 437 N LYS A 28 12.099 -8.712 -7.956 1.00 0.00 N ATOM 438 CA LYS A 28 13.053 -8.792 -9.099 1.00 0.00 C ATOM 439 C LYS A 28 14.483 -9.109 -8.654 1.00 0.00 C ATOM 440 O LYS A 28 15.318 -9.437 -9.478 1.00 0.00 O ATOM 441 CB LYS A 28 13.068 -7.425 -9.797 1.00 0.00 C ATOM 442 CG LYS A 28 11.643 -7.050 -10.239 1.00 0.00 C ATOM 443 CD LYS A 28 11.173 -8.004 -11.360 1.00 0.00 C ATOM 444 CE LYS A 28 10.047 -7.337 -12.162 1.00 0.00 C ATOM 445 NZ LYS A 28 10.597 -6.278 -13.055 1.00 0.00 N ATOM 0 H LYS A 28 11.892 -7.768 -7.629 1.00 0.00 H new ATOM 0 HA LYS A 28 12.721 -9.596 -9.756 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.461 -6.665 -9.121 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.731 -7.455 -10.662 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.962 -7.109 -9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.622 -6.020 -10.594 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.007 -8.248 -12.018 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.821 -8.942 -10.930 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.523 -8.086 -12.756 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.316 -6.902 -11.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.908 -6.064 -13.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.784 -5.418 -12.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.483 -6.612 -13.485 1.00 0.00 H new ATOM 459 N LYS A 29 14.755 -9.004 -7.369 1.00 0.00 N ATOM 460 CA LYS A 29 16.145 -9.305 -6.897 1.00 0.00 C ATOM 461 C LYS A 29 16.186 -9.632 -5.399 1.00 0.00 C ATOM 462 O LYS A 29 17.021 -9.125 -4.676 1.00 0.00 O ATOM 463 CB LYS A 29 17.051 -8.073 -7.194 1.00 0.00 C ATOM 464 CG LYS A 29 16.475 -6.806 -6.529 1.00 0.00 C ATOM 465 CD LYS A 29 16.993 -5.552 -7.254 1.00 0.00 C ATOM 466 CE LYS A 29 18.508 -5.436 -7.055 1.00 0.00 C ATOM 467 NZ LYS A 29 18.991 -4.109 -7.538 1.00 0.00 N ATOM 0 H LYS A 29 14.091 -8.730 -6.645 1.00 0.00 H new ATOM 0 HA LYS A 29 16.506 -10.185 -7.429 1.00 0.00 H new ATOM 0 HB2 LYS A 29 18.060 -8.258 -6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 29 17.129 -7.922 -8.271 1.00 0.00 H new ATOM 0 HG2 LYS A 29 15.386 -6.831 -6.561 1.00 0.00 H new ATOM 0 HG3 LYS A 29 16.762 -6.774 -5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.759 -5.610 -8.317 1.00 0.00 H new ATOM 0 HD3 LYS A 29 16.495 -4.663 -6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 29 18.754 -5.559 -6.000 1.00 0.00 H new ATOM 0 HE3 LYS A 29 19.015 -6.235 -7.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 20.019 -4.042 -7.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 18.772 -4.007 -8.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 18.519 -3.352 -7.003 1.00 0.00 H new ATOM 481 N HIS A 30 15.268 -10.484 -4.968 1.00 0.00 N ATOM 482 CA HIS A 30 15.213 -10.884 -3.517 1.00 0.00 C ATOM 483 C HIS A 30 14.706 -12.342 -3.381 1.00 0.00 C ATOM 484 O HIS A 30 13.636 -12.589 -2.858 1.00 0.00 O ATOM 485 CB HIS A 30 14.215 -9.958 -2.775 1.00 0.00 C ATOM 486 CG HIS A 30 14.832 -8.575 -2.538 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.147 -8.125 -1.418 1.00 0.00 N ATOM 488 CD2 HIS A 30 15.093 -7.559 -3.424 1.00 0.00 C ATOM 489 CE1 HIS A 30 15.577 -6.938 -1.499 1.00 0.00 C ATOM 490 NE2 HIS A 30 15.583 -6.486 -2.748 1.00 0.00 N ATOM 0 H HIS A 30 14.558 -10.916 -5.560 1.00 0.00 H new ATOM 0 HA HIS A 30 16.213 -10.800 -3.092 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.300 -9.858 -3.360 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.936 -10.406 -1.821 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.934 -7.605 -4.491 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.903 -6.358 -0.648 1.00 0.00 H new ATOM 0 HE2 HIS A 30 15.877 -5.577 -3.105 1.00 0.00 H new ATOM 498 N PRO A 31 15.491 -13.290 -3.878 1.00 0.00 N ATOM 499 CA PRO A 31 15.112 -14.703 -3.806 1.00 0.00 C ATOM 500 C PRO A 31 15.341 -15.292 -2.405 1.00 0.00 C ATOM 501 O PRO A 31 14.575 -16.114 -1.940 1.00 0.00 O ATOM 502 CB PRO A 31 16.055 -15.406 -4.834 1.00 0.00 C ATOM 503 CG PRO A 31 17.196 -14.384 -5.172 1.00 0.00 C ATOM 504 CD PRO A 31 16.765 -13.016 -4.582 1.00 0.00 C ATOM 0 HA PRO A 31 14.052 -14.841 -4.020 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.469 -16.323 -4.415 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.507 -15.685 -5.734 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.144 -14.708 -4.743 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.342 -14.311 -6.250 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.518 -12.626 -3.898 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.631 -12.272 -5.367 1.00 0.00 H new ATOM 512 N ASP A 32 16.385 -14.857 -1.772 1.00 0.00 N ATOM 513 CA ASP A 32 16.696 -15.372 -0.407 1.00 0.00 C ATOM 514 C ASP A 32 15.830 -14.734 0.673 1.00 0.00 C ATOM 515 O ASP A 32 15.441 -15.384 1.624 1.00 0.00 O ATOM 516 CB ASP A 32 18.169 -15.054 -0.106 1.00 0.00 C ATOM 517 CG ASP A 32 19.063 -15.955 -0.960 1.00 0.00 C ATOM 518 OD1 ASP A 32 18.725 -16.110 -2.122 1.00 0.00 O ATOM 519 OD2 ASP A 32 20.034 -16.440 -0.401 1.00 0.00 O ATOM 0 H ASP A 32 17.041 -14.166 -2.136 1.00 0.00 H new ATOM 0 HA ASP A 32 16.495 -16.443 -0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 32 18.378 -14.006 -0.320 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.379 -15.211 0.952 1.00 0.00 H new ATOM 524 N ALA A 33 15.547 -13.484 0.514 1.00 0.00 N ATOM 525 CA ALA A 33 14.710 -12.792 1.521 1.00 0.00 C ATOM 526 C ALA A 33 13.347 -13.466 1.675 1.00 0.00 C ATOM 527 O ALA A 33 12.835 -13.585 2.770 1.00 0.00 O ATOM 528 CB ALA A 33 14.501 -11.339 1.061 1.00 0.00 C ATOM 0 H ALA A 33 15.857 -12.908 -0.268 1.00 0.00 H new ATOM 0 HA ALA A 33 15.218 -12.832 2.485 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.886 -10.811 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.467 -10.842 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.001 -11.332 0.092 1.00 0.00 H new ATOM 534 N SER A 34 12.788 -13.883 0.572 1.00 0.00 N ATOM 535 CA SER A 34 11.461 -14.550 0.619 1.00 0.00 C ATOM 536 C SER A 34 10.405 -13.632 1.238 1.00 0.00 C ATOM 537 O SER A 34 9.255 -14.005 1.350 1.00 0.00 O ATOM 538 CB SER A 34 11.584 -15.836 1.466 1.00 0.00 C ATOM 539 OG SER A 34 12.920 -16.264 1.247 1.00 0.00 O ATOM 0 H SER A 34 13.195 -13.790 -0.359 1.00 0.00 H new ATOM 0 HA SER A 34 11.149 -14.789 -0.398 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.396 -15.639 2.521 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.866 -16.592 1.150 1.00 0.00 H new ATOM 0 HG SER A 34 13.088 -17.085 1.755 1.00 0.00 H new ATOM 545 N VAL A 35 10.826 -12.442 1.617 1.00 0.00 N ATOM 546 CA VAL A 35 9.886 -11.465 2.233 1.00 0.00 C ATOM 547 C VAL A 35 9.034 -12.109 3.332 1.00 0.00 C ATOM 548 O VAL A 35 7.903 -12.490 3.102 1.00 0.00 O ATOM 549 CB VAL A 35 8.968 -10.922 1.119 1.00 0.00 C ATOM 550 CG1 VAL A 35 7.951 -9.908 1.716 1.00 0.00 C ATOM 551 CG2 VAL A 35 9.836 -10.221 0.063 1.00 0.00 C ATOM 0 H VAL A 35 11.787 -12.112 1.522 1.00 0.00 H new ATOM 0 HA VAL A 35 10.461 -10.664 2.696 1.00 0.00 H new ATOM 0 HB VAL A 35 8.417 -11.745 0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.307 -9.529 0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.343 -10.405 2.472 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.490 -9.078 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.199 -9.832 -0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.381 -9.399 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.545 -10.934 -0.357 1.00 0.00 H new ATOM 561 N ASN A 36 9.604 -12.214 4.513 1.00 0.00 N ATOM 562 CA ASN A 36 8.854 -12.824 5.650 1.00 0.00 C ATOM 563 C ASN A 36 7.978 -11.784 6.337 1.00 0.00 C ATOM 564 O ASN A 36 7.571 -11.969 7.469 1.00 0.00 O ATOM 565 CB ASN A 36 9.876 -13.351 6.676 1.00 0.00 C ATOM 566 CG ASN A 36 10.971 -14.134 5.952 1.00 0.00 C ATOM 567 OD1 ASN A 36 10.738 -14.754 4.934 1.00 0.00 O ATOM 568 ND2 ASN A 36 12.181 -14.134 6.447 1.00 0.00 N ATOM 0 H ASN A 36 10.551 -11.904 4.733 1.00 0.00 H new ATOM 0 HA ASN A 36 8.222 -13.626 5.270 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.314 -12.520 7.228 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.378 -13.991 7.405 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.924 -14.653 5.978 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.382 -13.615 7.302 1.00 0.00 H new ATOM 575 N PHE A 37 7.707 -10.707 5.632 1.00 0.00 N ATOM 576 CA PHE A 37 6.859 -9.623 6.209 1.00 0.00 C ATOM 577 C PHE A 37 7.372 -9.229 7.589 1.00 0.00 C ATOM 578 O PHE A 37 6.620 -9.016 8.521 1.00 0.00 O ATOM 579 CB PHE A 37 5.398 -10.117 6.274 1.00 0.00 C ATOM 580 CG PHE A 37 4.854 -10.133 4.846 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.364 -8.971 4.273 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.917 -11.284 4.082 1.00 0.00 C ATOM 583 CE1 PHE A 37 3.952 -8.961 2.957 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.503 -11.270 2.764 1.00 0.00 C ATOM 585 CZ PHE A 37 4.023 -10.106 2.203 1.00 0.00 C ATOM 0 H PHE A 37 8.039 -10.537 4.683 1.00 0.00 H new ATOM 0 HA PHE A 37 6.906 -8.736 5.577 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.349 -11.113 6.714 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.799 -9.460 6.905 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.304 -8.067 4.861 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.292 -12.198 4.518 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.572 -8.050 2.518 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.556 -12.172 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.703 -10.095 1.172 1.00 0.00 H new ATOM 595 N SER A 38 8.664 -9.146 7.670 1.00 0.00 N ATOM 596 CA SER A 38 9.325 -8.772 8.936 1.00 0.00 C ATOM 597 C SER A 38 10.728 -8.286 8.618 1.00 0.00 C ATOM 598 O SER A 38 11.458 -7.843 9.483 1.00 0.00 O ATOM 599 CB SER A 38 9.409 -10.012 9.839 1.00 0.00 C ATOM 600 OG SER A 38 10.301 -10.881 9.158 1.00 0.00 O ATOM 0 H SER A 38 9.301 -9.326 6.894 1.00 0.00 H new ATOM 0 HA SER A 38 8.763 -7.988 9.443 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.782 -9.757 10.831 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.430 -10.473 9.974 1.00 0.00 H new ATOM 0 HG SER A 38 10.412 -11.706 9.675 1.00 0.00 H new ATOM 606 N GLU A 39 11.062 -8.395 7.349 1.00 0.00 N ATOM 607 CA GLU A 39 12.398 -7.962 6.859 1.00 0.00 C ATOM 608 C GLU A 39 12.258 -7.436 5.439 1.00 0.00 C ATOM 609 O GLU A 39 13.118 -7.643 4.602 1.00 0.00 O ATOM 610 CB GLU A 39 13.337 -9.175 6.842 1.00 0.00 C ATOM 611 CG GLU A 39 13.558 -9.667 8.275 1.00 0.00 C ATOM 612 CD GLU A 39 14.655 -10.735 8.283 1.00 0.00 C ATOM 613 OE1 GLU A 39 14.452 -11.726 7.601 1.00 0.00 O ATOM 614 OE2 GLU A 39 15.635 -10.501 8.973 1.00 0.00 O ATOM 0 H GLU A 39 10.449 -8.773 6.627 1.00 0.00 H new ATOM 0 HA GLU A 39 12.798 -7.184 7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.909 -9.972 6.234 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.290 -8.905 6.387 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.842 -8.834 8.918 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.632 -10.078 8.677 1.00 0.00 H new ATOM 621 N PHE A 40 11.147 -6.772 5.201 1.00 0.00 N ATOM 622 CA PHE A 40 10.870 -6.200 3.861 1.00 0.00 C ATOM 623 C PHE A 40 10.105 -4.900 4.013 1.00 0.00 C ATOM 624 O PHE A 40 10.504 -3.893 3.484 1.00 0.00 O ATOM 625 CB PHE A 40 10.026 -7.202 3.056 1.00 0.00 C ATOM 626 CG PHE A 40 9.592 -6.548 1.744 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.537 -6.038 0.872 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.252 -6.415 1.432 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.151 -5.410 -0.280 1.00 0.00 C ATOM 630 CE2 PHE A 40 7.868 -5.783 0.275 1.00 0.00 C ATOM 631 CZ PHE A 40 8.818 -5.275 -0.581 1.00 0.00 C ATOM 0 H PHE A 40 10.418 -6.606 5.894 1.00 0.00 H new ATOM 0 HA PHE A 40 11.808 -6.005 3.341 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.604 -8.104 2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.152 -7.506 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.587 -6.136 1.103 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.503 -6.810 2.102 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.897 -5.019 -0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.819 -5.685 0.037 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.516 -4.771 -1.487 1.00 0.00 H new ATOM 641 N SER A 41 8.987 -4.953 4.688 1.00 0.00 N ATOM 642 CA SER A 41 8.213 -3.713 4.871 1.00 0.00 C ATOM 643 C SER A 41 9.103 -2.687 5.541 1.00 0.00 C ATOM 644 O SER A 41 8.777 -1.526 5.614 1.00 0.00 O ATOM 645 CB SER A 41 7.001 -4.003 5.771 1.00 0.00 C ATOM 646 OG SER A 41 7.558 -4.660 6.901 1.00 0.00 O ATOM 0 H SER A 41 8.589 -5.792 5.111 1.00 0.00 H new ATOM 0 HA SER A 41 7.867 -3.337 3.908 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.488 -3.085 6.057 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.270 -4.633 5.264 1.00 0.00 H new ATOM 0 HG SER A 41 6.844 -4.882 7.535 1.00 0.00 H new ATOM 652 N LYS A 42 10.223 -3.151 6.041 1.00 0.00 N ATOM 653 CA LYS A 42 11.139 -2.222 6.702 1.00 0.00 C ATOM 654 C LYS A 42 11.663 -1.251 5.658 1.00 0.00 C ATOM 655 O LYS A 42 11.863 -0.080 5.920 1.00 0.00 O ATOM 656 CB LYS A 42 12.310 -3.038 7.299 1.00 0.00 C ATOM 657 CG LYS A 42 12.934 -2.256 8.461 1.00 0.00 C ATOM 658 CD LYS A 42 14.225 -2.959 8.909 1.00 0.00 C ATOM 659 CE LYS A 42 13.916 -4.421 9.274 1.00 0.00 C ATOM 660 NZ LYS A 42 14.951 -4.955 10.203 1.00 0.00 N ATOM 0 H LYS A 42 10.524 -4.125 6.012 1.00 0.00 H new ATOM 0 HA LYS A 42 10.637 -1.670 7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.952 -4.007 7.648 1.00 0.00 H new ATOM 0 HB3 LYS A 42 13.060 -3.233 6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.151 -1.234 8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.232 -2.195 9.292 1.00 0.00 H new ATOM 0 HD2 LYS A 42 14.967 -2.922 8.111 1.00 0.00 H new ATOM 0 HD3 LYS A 42 14.654 -2.442 9.768 1.00 0.00 H new ATOM 0 HE2 LYS A 42 12.932 -4.486 9.739 1.00 0.00 H new ATOM 0 HE3 LYS A 42 13.882 -5.029 8.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 14.728 -5.943 10.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 15.884 -4.911 9.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 14.964 -4.385 11.073 1.00 0.00 H new ATOM 674 N LYS A 43 11.868 -1.778 4.477 1.00 0.00 N ATOM 675 CA LYS A 43 12.371 -0.951 3.374 1.00 0.00 C ATOM 676 C LYS A 43 11.249 -0.112 2.786 1.00 0.00 C ATOM 677 O LYS A 43 11.358 1.093 2.703 1.00 0.00 O ATOM 678 CB LYS A 43 12.910 -1.880 2.270 1.00 0.00 C ATOM 679 CG LYS A 43 14.239 -2.484 2.715 1.00 0.00 C ATOM 680 CD LYS A 43 14.600 -3.643 1.779 1.00 0.00 C ATOM 681 CE LYS A 43 15.907 -4.288 2.251 1.00 0.00 C ATOM 682 NZ LYS A 43 15.697 -5.020 3.532 1.00 0.00 N ATOM 0 H LYS A 43 11.702 -2.757 4.242 1.00 0.00 H new ATOM 0 HA LYS A 43 13.154 -0.293 3.751 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.190 -2.672 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 43 13.045 -1.321 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 43 15.022 -1.726 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.165 -2.839 3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 43 13.799 -4.382 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.709 -3.280 0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.276 -4.975 1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.670 -3.521 2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 16.496 -5.665 3.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 15.633 -4.338 4.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 14.815 -5.568 3.478 1.00 0.00 H new ATOM 696 N CYS A 44 10.169 -0.768 2.398 1.00 0.00 N ATOM 697 CA CYS A 44 9.049 -0.022 1.818 1.00 0.00 C ATOM 698 C CYS A 44 8.579 1.072 2.762 1.00 0.00 C ATOM 699 O CYS A 44 8.166 2.132 2.337 1.00 0.00 O ATOM 700 CB CYS A 44 7.922 -1.020 1.553 1.00 0.00 C ATOM 701 SG CYS A 44 8.399 -2.624 0.867 1.00 0.00 S ATOM 0 H CYS A 44 10.038 -1.777 2.466 1.00 0.00 H new ATOM 0 HA CYS A 44 9.359 0.463 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.395 -1.195 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.211 -0.556 0.870 1.00 0.00 H new ATOM 0 HG CYS A 44 8.233 -3.547 1.767 1.00 0.00 H new ATOM 707 N SER A 45 8.656 0.796 4.024 1.00 0.00 N ATOM 708 CA SER A 45 8.221 1.811 5.020 1.00 0.00 C ATOM 709 C SER A 45 9.056 3.071 4.868 1.00 0.00 C ATOM 710 O SER A 45 8.529 4.155 4.707 1.00 0.00 O ATOM 711 CB SER A 45 8.440 1.238 6.436 1.00 0.00 C ATOM 712 OG SER A 45 8.352 2.371 7.288 1.00 0.00 O ATOM 0 H SER A 45 8.999 -0.082 4.413 1.00 0.00 H new ATOM 0 HA SER A 45 7.170 2.051 4.862 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.685 0.493 6.685 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.411 0.749 6.522 1.00 0.00 H new ATOM 0 HG SER A 45 8.480 2.091 8.218 1.00 0.00 H new ATOM 718 N GLU A 46 10.349 2.907 4.919 1.00 0.00 N ATOM 719 CA GLU A 46 11.230 4.084 4.780 1.00 0.00 C ATOM 720 C GLU A 46 11.155 4.643 3.364 1.00 0.00 C ATOM 721 O GLU A 46 11.779 5.645 3.065 1.00 0.00 O ATOM 722 CB GLU A 46 12.674 3.644 5.063 1.00 0.00 C ATOM 723 CG GLU A 46 12.811 3.315 6.550 1.00 0.00 C ATOM 724 CD GLU A 46 14.150 2.617 6.792 1.00 0.00 C ATOM 725 OE1 GLU A 46 15.132 3.143 6.292 1.00 0.00 O ATOM 726 OE2 GLU A 46 14.116 1.598 7.460 1.00 0.00 O ATOM 0 H GLU A 46 10.824 2.014 5.050 1.00 0.00 H new ATOM 0 HA GLU A 46 10.913 4.856 5.481 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.927 2.772 4.460 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.370 4.436 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.751 4.228 7.143 1.00 0.00 H new ATOM 0 HG3 GLU A 46 11.990 2.673 6.869 1.00 0.00 H new ATOM 733 N ARG A 47 10.383 3.961 2.517 1.00 0.00 N ATOM 734 CA ARG A 47 10.214 4.394 1.096 1.00 0.00 C ATOM 735 C ARG A 47 8.822 4.987 0.884 1.00 0.00 C ATOM 736 O ARG A 47 8.553 5.596 -0.131 1.00 0.00 O ATOM 737 CB ARG A 47 10.374 3.135 0.203 1.00 0.00 C ATOM 738 CG ARG A 47 10.850 3.538 -1.195 1.00 0.00 C ATOM 739 CD ARG A 47 11.259 2.272 -1.956 1.00 0.00 C ATOM 740 NE ARG A 47 11.389 2.597 -3.402 1.00 0.00 N ATOM 741 CZ ARG A 47 11.908 1.716 -4.213 1.00 0.00 C ATOM 742 NH1 ARG A 47 12.303 0.567 -3.733 1.00 0.00 N ATOM 743 NH2 ARG A 47 12.014 2.014 -5.477 1.00 0.00 N ATOM 0 H ARG A 47 9.866 3.118 2.767 1.00 0.00 H new ATOM 0 HA ARG A 47 10.954 5.153 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.089 2.448 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.424 2.606 0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.056 4.060 -1.729 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.693 4.226 -1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.204 1.889 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.515 1.489 -1.812 1.00 0.00 H new ATOM 0 HE ARG A 47 11.075 3.501 -3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 47 12.204 0.369 -2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 47 12.711 -0.132 -4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 47 11.694 2.921 -5.816 1.00 0.00 H new ATOM 0 HH22 ARG A 47 12.417 1.340 -6.128 1.00 0.00 H new ATOM 757 N TRP A 48 7.968 4.773 1.868 1.00 0.00 N ATOM 758 CA TRP A 48 6.560 5.288 1.816 1.00 0.00 C ATOM 759 C TRP A 48 6.414 6.527 2.700 1.00 0.00 C ATOM 760 O TRP A 48 6.062 7.591 2.232 1.00 0.00 O ATOM 761 CB TRP A 48 5.677 4.135 2.347 1.00 0.00 C ATOM 762 CG TRP A 48 4.382 4.638 2.995 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.240 4.805 4.289 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.238 4.788 2.371 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.928 5.051 4.440 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.221 5.054 3.264 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.960 4.703 1.028 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.931 5.218 2.821 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.658 4.876 0.580 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.647 5.130 1.482 1.00 0.00 C ATOM 0 H TRP A 48 8.196 4.254 2.716 1.00 0.00 H new ATOM 0 HA TRP A 48 6.273 5.582 0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.431 3.462 1.526 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.243 3.555 3.076 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.001 4.756 5.054 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.496 5.221 5.348 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.753 4.502 0.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.139 5.417 3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.437 4.812 -0.475 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.367 5.260 1.135 1.00 0.00 H new ATOM 781 N LYS A 49 6.683 6.345 3.961 1.00 0.00 N ATOM 782 CA LYS A 49 6.576 7.492 4.933 1.00 0.00 C ATOM 783 C LYS A 49 7.290 8.740 4.408 1.00 0.00 C ATOM 784 O LYS A 49 7.050 9.841 4.865 1.00 0.00 O ATOM 785 CB LYS A 49 7.288 7.091 6.248 1.00 0.00 C ATOM 786 CG LYS A 49 6.511 5.976 6.963 1.00 0.00 C ATOM 787 CD LYS A 49 6.897 5.965 8.451 1.00 0.00 C ATOM 788 CE LYS A 49 6.141 4.846 9.170 1.00 0.00 C ATOM 789 NZ LYS A 49 4.741 5.264 9.457 1.00 0.00 N ATOM 0 H LYS A 49 6.973 5.457 4.370 1.00 0.00 H new ATOM 0 HA LYS A 49 5.518 7.709 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.302 6.754 6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.373 7.959 6.901 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.438 6.137 6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.736 5.011 6.509 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.972 5.818 8.557 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.661 6.927 8.905 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.139 3.946 8.555 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.650 4.595 10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.242 4.493 9.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.748 6.110 10.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.254 5.481 8.564 1.00 0.00 H new ATOM 803 N THR A 50 8.146 8.531 3.453 1.00 0.00 N ATOM 804 CA THR A 50 8.914 9.656 2.855 1.00 0.00 C ATOM 805 C THR A 50 8.149 10.381 1.750 1.00 0.00 C ATOM 806 O THR A 50 8.273 11.579 1.591 1.00 0.00 O ATOM 807 CB THR A 50 10.181 9.036 2.254 1.00 0.00 C ATOM 808 OG1 THR A 50 10.577 9.880 1.183 1.00 0.00 O ATOM 809 CG2 THR A 50 9.835 7.696 1.594 1.00 0.00 C ATOM 0 H THR A 50 8.350 7.615 3.054 1.00 0.00 H new ATOM 0 HA THR A 50 9.120 10.398 3.627 1.00 0.00 H new ATOM 0 HB THR A 50 10.937 8.914 3.029 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.389 9.522 0.767 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.737 7.257 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.420 7.019 2.341 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.102 7.858 0.804 1.00 0.00 H new ATOM 817 N MET A 51 7.395 9.646 1.005 1.00 0.00 N ATOM 818 CA MET A 51 6.623 10.272 -0.092 1.00 0.00 C ATOM 819 C MET A 51 5.753 11.418 0.403 1.00 0.00 C ATOM 820 O MET A 51 5.594 11.611 1.594 1.00 0.00 O ATOM 821 CB MET A 51 5.723 9.203 -0.722 1.00 0.00 C ATOM 822 CG MET A 51 6.594 8.056 -1.245 1.00 0.00 C ATOM 823 SD MET A 51 5.839 6.895 -2.415 1.00 0.00 S ATOM 824 CE MET A 51 4.312 6.591 -1.493 1.00 0.00 C ATOM 0 H MET A 51 7.277 8.638 1.105 1.00 0.00 H new ATOM 0 HA MET A 51 7.328 10.678 -0.817 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.012 8.829 0.015 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.141 9.634 -1.537 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.472 8.491 -1.723 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.949 7.485 -0.387 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.806 5.718 -1.905 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.550 6.411 -0.445 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.659 7.460 -1.573 1.00 0.00 H new ATOM 834 N SER A 52 5.194 12.152 -0.537 1.00 0.00 N ATOM 835 CA SER A 52 4.323 13.301 -0.172 1.00 0.00 C ATOM 836 C SER A 52 2.897 12.831 -0.043 1.00 0.00 C ATOM 837 O SER A 52 2.523 11.844 -0.642 1.00 0.00 O ATOM 838 CB SER A 52 4.394 14.337 -1.303 1.00 0.00 C ATOM 839 OG SER A 52 5.784 14.528 -1.512 1.00 0.00 O ATOM 0 H SER A 52 5.309 11.998 -1.539 1.00 0.00 H new ATOM 0 HA SER A 52 4.654 13.733 0.772 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.901 13.976 -2.206 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.902 15.268 -1.022 1.00 0.00 H new ATOM 0 HG SER A 52 5.920 15.182 -2.229 1.00 0.00 H new ATOM 845 N ALA A 53 2.116 13.527 0.735 1.00 0.00 N ATOM 846 CA ALA A 53 0.719 13.100 0.886 1.00 0.00 C ATOM 847 C ALA A 53 0.045 13.029 -0.468 1.00 0.00 C ATOM 848 O ALA A 53 -1.020 12.459 -0.611 1.00 0.00 O ATOM 849 CB ALA A 53 -0.017 14.101 1.757 1.00 0.00 C ATOM 0 H ALA A 53 2.388 14.358 1.260 1.00 0.00 H new ATOM 0 HA ALA A 53 0.696 12.113 1.348 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.055 13.789 1.872 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.458 14.150 2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.016 15.085 1.288 1.00 0.00 H new ATOM 855 N LYS A 54 0.680 13.615 -1.448 1.00 0.00 N ATOM 856 CA LYS A 54 0.096 13.591 -2.801 1.00 0.00 C ATOM 857 C LYS A 54 0.162 12.181 -3.349 1.00 0.00 C ATOM 858 O LYS A 54 -0.842 11.614 -3.745 1.00 0.00 O ATOM 859 CB LYS A 54 0.916 14.516 -3.713 1.00 0.00 C ATOM 860 CG LYS A 54 0.678 15.971 -3.298 1.00 0.00 C ATOM 861 CD LYS A 54 1.673 16.880 -4.038 1.00 0.00 C ATOM 862 CE LYS A 54 1.439 16.782 -5.554 1.00 0.00 C ATOM 863 NZ LYS A 54 -0.018 16.737 -5.863 1.00 0.00 N ATOM 0 H LYS A 54 1.571 14.104 -1.362 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.941 13.924 -2.761 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.976 14.273 -3.639 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.627 14.370 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.345 16.265 -3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.802 16.079 -2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.552 17.912 -3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.695 16.587 -3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.895 17.637 -6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.926 15.888 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.170 16.992 -6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.379 15.777 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.523 17.410 -5.252 1.00 0.00 H new ATOM 877 N GLU A 55 1.346 11.622 -3.357 1.00 0.00 N ATOM 878 CA GLU A 55 1.475 10.252 -3.875 1.00 0.00 C ATOM 879 C GLU A 55 0.760 9.292 -2.948 1.00 0.00 C ATOM 880 O GLU A 55 0.075 8.387 -3.389 1.00 0.00 O ATOM 881 CB GLU A 55 2.958 9.886 -3.925 1.00 0.00 C ATOM 882 CG GLU A 55 3.700 10.911 -4.781 1.00 0.00 C ATOM 883 CD GLU A 55 3.219 10.799 -6.229 1.00 0.00 C ATOM 884 OE1 GLU A 55 3.766 9.950 -6.917 1.00 0.00 O ATOM 885 OE2 GLU A 55 2.335 11.567 -6.567 1.00 0.00 O ATOM 0 H GLU A 55 2.209 12.057 -3.030 1.00 0.00 H new ATOM 0 HA GLU A 55 1.036 10.190 -4.871 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.374 9.866 -2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.084 8.887 -4.342 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.520 11.917 -4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.775 10.737 -4.728 1.00 0.00 H new ATOM 892 N LYS A 56 0.909 9.515 -1.665 1.00 0.00 N ATOM 893 CA LYS A 56 0.238 8.617 -0.710 1.00 0.00 C ATOM 894 C LYS A 56 -1.256 8.860 -0.781 1.00 0.00 C ATOM 895 O LYS A 56 -2.042 8.137 -0.201 1.00 0.00 O ATOM 896 CB LYS A 56 0.744 8.917 0.713 1.00 0.00 C ATOM 897 CG LYS A 56 2.289 8.837 0.729 1.00 0.00 C ATOM 898 CD LYS A 56 2.849 9.413 2.068 1.00 0.00 C ATOM 899 CE LYS A 56 3.013 8.290 3.100 1.00 0.00 C ATOM 900 NZ LYS A 56 1.680 7.772 3.521 1.00 0.00 N ATOM 0 H LYS A 56 1.459 10.270 -1.255 1.00 0.00 H new ATOM 0 HA LYS A 56 0.455 7.578 -0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.416 9.908 1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.323 8.202 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.607 7.801 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.697 9.395 -0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.809 9.897 1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.174 10.176 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.607 7.481 2.675 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.556 8.662 3.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.665 7.651 4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.941 8.448 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.503 6.856 3.062 1.00 0.00 H new ATOM 914 N GLY A 57 -1.615 9.894 -1.504 1.00 0.00 N ATOM 915 CA GLY A 57 -3.052 10.233 -1.651 1.00 0.00 C ATOM 916 C GLY A 57 -3.697 9.267 -2.641 1.00 0.00 C ATOM 917 O GLY A 57 -4.831 8.862 -2.482 1.00 0.00 O ATOM 0 H GLY A 57 -0.970 10.513 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.553 10.171 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.162 11.259 -2.002 1.00 0.00 H new ATOM 921 N LYS A 58 -2.948 8.923 -3.656 1.00 0.00 N ATOM 922 CA LYS A 58 -3.471 7.990 -4.673 1.00 0.00 C ATOM 923 C LYS A 58 -3.493 6.568 -4.092 1.00 0.00 C ATOM 924 O LYS A 58 -4.298 5.734 -4.473 1.00 0.00 O ATOM 925 CB LYS A 58 -2.517 8.119 -5.915 1.00 0.00 C ATOM 926 CG LYS A 58 -2.296 6.771 -6.651 1.00 0.00 C ATOM 927 CD LYS A 58 -1.110 6.002 -6.014 1.00 0.00 C ATOM 928 CE LYS A 58 0.213 6.488 -6.628 1.00 0.00 C ATOM 929 NZ LYS A 58 0.423 5.876 -7.968 1.00 0.00 N ATOM 0 H LYS A 58 -1.996 9.253 -3.817 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.494 8.218 -4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.935 8.844 -6.614 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.554 8.510 -5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.201 6.167 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.096 6.953 -7.707 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.100 6.158 -4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.227 4.931 -6.180 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.202 7.574 -6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.043 6.230 -5.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.384 6.092 -8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.303 4.845 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.271 6.263 -8.639 1.00 0.00 H new ATOM 943 N PHE A 59 -2.645 6.350 -3.128 1.00 0.00 N ATOM 944 CA PHE A 59 -2.579 5.006 -2.488 1.00 0.00 C ATOM 945 C PHE A 59 -3.674 4.929 -1.466 1.00 0.00 C ATOM 946 O PHE A 59 -4.158 3.867 -1.128 1.00 0.00 O ATOM 947 CB PHE A 59 -1.213 4.850 -1.776 1.00 0.00 C ATOM 948 CG PHE A 59 -0.158 4.370 -2.778 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.251 3.115 -3.338 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.909 5.182 -3.126 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.702 2.675 -4.230 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.860 4.742 -4.016 1.00 0.00 C ATOM 953 CZ PHE A 59 1.757 3.488 -4.568 1.00 0.00 C ATOM 0 H PHE A 59 -1.995 7.042 -2.755 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.692 4.220 -3.234 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.908 5.802 -1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.299 4.138 -0.955 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.077 2.471 -3.076 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.994 6.168 -2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.620 1.690 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.688 5.382 -4.281 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.504 3.142 -5.267 1.00 0.00 H new ATOM 963 N GLU A 60 -4.045 6.080 -0.993 1.00 0.00 N ATOM 964 CA GLU A 60 -5.103 6.147 0.008 1.00 0.00 C ATOM 965 C GLU A 60 -6.412 5.886 -0.690 1.00 0.00 C ATOM 966 O GLU A 60 -7.380 5.470 -0.088 1.00 0.00 O ATOM 967 CB GLU A 60 -5.085 7.579 0.607 1.00 0.00 C ATOM 968 CG GLU A 60 -4.344 7.579 1.960 1.00 0.00 C ATOM 969 CD GLU A 60 -5.147 6.785 3.003 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.249 6.383 2.661 1.00 0.00 O ATOM 971 OE2 GLU A 60 -4.610 6.623 4.086 1.00 0.00 O ATOM 0 H GLU A 60 -3.649 6.979 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.966 5.415 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.595 8.265 -0.085 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.105 7.938 0.742 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.354 7.140 1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.199 8.603 2.304 1.00 0.00 H new ATOM 978 N ASP A 61 -6.406 6.137 -1.968 1.00 0.00 N ATOM 979 CA ASP A 61 -7.630 5.918 -2.758 1.00 0.00 C ATOM 980 C ASP A 61 -7.803 4.436 -3.023 1.00 0.00 C ATOM 981 O ASP A 61 -8.910 3.947 -3.130 1.00 0.00 O ATOM 982 CB ASP A 61 -7.482 6.659 -4.089 1.00 0.00 C ATOM 983 CG ASP A 61 -8.835 6.698 -4.802 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.160 5.687 -5.404 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.470 7.735 -4.703 1.00 0.00 O ATOM 0 H ASP A 61 -5.603 6.484 -2.493 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.500 6.287 -2.215 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.121 7.673 -3.915 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.743 6.160 -4.715 1.00 0.00 H new ATOM 990 N MET A 62 -6.700 3.740 -3.147 1.00 0.00 N ATOM 991 CA MET A 62 -6.796 2.295 -3.400 1.00 0.00 C ATOM 992 C MET A 62 -7.255 1.605 -2.139 1.00 0.00 C ATOM 993 O MET A 62 -8.187 0.827 -2.158 1.00 0.00 O ATOM 994 CB MET A 62 -5.411 1.756 -3.808 1.00 0.00 C ATOM 995 CG MET A 62 -5.011 2.307 -5.206 1.00 0.00 C ATOM 996 SD MET A 62 -3.931 1.273 -6.228 1.00 0.00 S ATOM 997 CE MET A 62 -2.466 1.369 -5.177 1.00 0.00 C ATOM 0 H MET A 62 -5.754 4.116 -3.083 1.00 0.00 H new ATOM 0 HA MET A 62 -7.509 2.105 -4.203 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.666 2.048 -3.067 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.429 0.666 -3.830 1.00 0.00 H new ATOM 0 HG2 MET A 62 -5.925 2.498 -5.768 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.519 3.269 -5.061 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.722 2.011 -5.648 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.741 1.783 -4.207 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.050 0.371 -5.040 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.587 1.894 -1.053 1.00 0.00 N ATOM 1008 CA ALA A 63 -6.987 1.258 0.215 1.00 0.00 C ATOM 1009 C ALA A 63 -8.440 1.617 0.500 1.00 0.00 C ATOM 1010 O ALA A 63 -9.162 0.862 1.119 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.078 1.793 1.350 1.00 0.00 C ATOM 0 H ALA A 63 -5.795 2.534 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.885 0.175 0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.364 1.330 2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.038 1.552 1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.191 2.874 1.428 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.841 2.776 0.030 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.232 3.203 0.257 1.00 0.00 C ATOM 1019 C LYS A 64 -11.149 2.385 -0.633 1.00 0.00 C ATOM 1020 O LYS A 64 -12.297 2.155 -0.309 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.365 4.696 -0.102 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.843 5.103 -0.035 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.966 6.649 -0.070 1.00 0.00 C ATOM 1024 CE LYS A 64 -11.864 7.217 1.357 1.00 0.00 C ATOM 1025 NZ LYS A 64 -13.174 7.099 2.055 1.00 0.00 N ATOM 0 H LYS A 64 -8.260 3.430 -0.495 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.504 3.053 1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.777 5.302 0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.971 4.878 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.388 4.667 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.296 4.714 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.179 7.071 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.917 6.936 -0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.097 6.680 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.558 8.262 1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.091 7.486 3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.897 7.631 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.451 6.098 2.107 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.617 1.953 -1.753 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.428 1.154 -2.674 1.00 0.00 C ATOM 1041 C ALA A 65 -11.599 -0.226 -2.109 1.00 0.00 C ATOM 1042 O ALA A 65 -12.658 -0.816 -2.193 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.707 1.066 -4.031 1.00 0.00 C ATOM 0 H ALA A 65 -9.658 2.128 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.405 1.618 -2.807 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.305 0.472 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.571 2.069 -4.437 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.734 0.595 -3.896 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.548 -0.722 -1.536 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.622 -2.064 -0.952 1.00 0.00 C ATOM 1051 C ASP A 66 -11.523 -2.007 0.253 1.00 0.00 C ATOM 1052 O ASP A 66 -12.148 -2.981 0.621 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.209 -2.502 -0.512 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.205 -4.011 -0.263 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -9.477 -4.719 -1.219 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.931 -4.371 0.870 1.00 0.00 O ATOM 0 H ASP A 66 -9.647 -0.252 -1.450 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.012 -2.775 -1.681 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.480 -2.246 -1.281 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.916 -1.971 0.394 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.569 -0.853 0.865 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.424 -0.709 2.044 1.00 0.00 C ATOM 1063 C LYS A 67 -13.852 -1.033 1.660 1.00 0.00 C ATOM 1064 O LYS A 67 -14.545 -1.721 2.373 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.347 0.749 2.559 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.787 0.786 4.033 1.00 0.00 C ATOM 1067 CD LYS A 67 -13.144 2.227 4.428 1.00 0.00 C ATOM 1068 CE LYS A 67 -11.905 3.123 4.290 1.00 0.00 C ATOM 1069 NZ LYS A 67 -10.695 2.433 4.818 1.00 0.00 N ATOM 0 H LYS A 67 -11.050 -0.019 0.591 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.090 -1.388 2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.330 1.129 2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.988 1.394 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.647 0.133 4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -11.987 0.411 4.671 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -13.947 2.600 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.511 2.253 5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -11.753 3.383 3.243 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -12.063 4.056 4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -9.999 3.141 5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -10.962 1.833 5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -10.278 1.842 4.070 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.267 -0.535 0.528 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.639 -0.812 0.092 1.00 0.00 C ATOM 1085 C ALA A 68 -15.808 -2.288 -0.204 1.00 0.00 C ATOM 1086 O ALA A 68 -16.793 -2.886 0.156 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.925 -0.008 -1.184 1.00 0.00 C ATOM 0 H ALA A 68 -13.712 0.045 -0.101 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.332 -0.528 0.884 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.943 -0.206 -1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.812 1.056 -0.977 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.223 -0.302 -1.964 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.830 -2.852 -0.845 1.00 0.00 N ATOM 1094 CA ARG A 69 -14.911 -4.297 -1.177 1.00 0.00 C ATOM 1095 C ARG A 69 -15.031 -5.133 0.096 1.00 0.00 C ATOM 1096 O ARG A 69 -15.563 -6.225 0.078 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.621 -4.708 -1.913 1.00 0.00 C ATOM 1098 CG ARG A 69 -13.544 -3.984 -3.269 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.651 -4.498 -4.220 1.00 0.00 C ATOM 1100 NE ARG A 69 -15.827 -3.598 -4.110 1.00 0.00 N ATOM 1101 CZ ARG A 69 -16.859 -3.790 -4.891 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -16.827 -4.775 -5.749 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -17.887 -2.993 -4.787 1.00 0.00 N ATOM 0 H ARG A 69 -13.981 -2.378 -1.153 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.788 -4.469 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.750 -4.459 -1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.606 -5.787 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.653 -2.910 -3.121 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.565 -4.146 -3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.287 -4.520 -5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -14.930 -5.519 -3.959 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.830 -2.837 -3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -16.007 -5.379 -5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -17.622 -4.940 -6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.878 -2.235 -4.105 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.700 -3.128 -5.388 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.532 -4.598 1.180 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.603 -5.340 2.466 1.00 0.00 C ATOM 1119 C TYR A 70 -15.999 -5.252 3.077 1.00 0.00 C ATOM 1120 O TYR A 70 -16.581 -6.252 3.447 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.599 -4.708 3.442 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.456 -5.600 4.678 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.333 -5.476 5.737 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.437 -6.527 4.758 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -14.191 -6.266 6.860 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -12.298 -7.319 5.881 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.173 -7.193 6.940 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.028 -7.977 8.065 1.00 0.00 O ATOM 0 H TYR A 70 -14.081 -3.684 1.227 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.372 -6.389 2.281 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.631 -4.585 2.956 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.937 -3.714 3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -15.136 -4.756 5.686 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.744 -6.634 3.937 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -14.883 -6.157 7.682 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -11.498 -8.043 5.930 1.00 0.00 H new ATOM 0 HH TYR A 70 -12.260 -8.575 7.950 1.00 0.00 H new