USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=26 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= -16.1! C(o=-18!,f=-23!) USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -1.52 F(o=-19,f=-18) USER MOD Set 2.1: A 22 SER OG : rot -39:sc= 0.179 USER MOD Set 2.2: A 44 CYS SG : rot 116:sc= -6.37! USER MOD Set 3.1: A 12 MET CE :methyl 162:sc= -1.06 (180deg=-1.55) USER MOD Set 3.2: A 20 GLN : amide:sc= -0.972 K(o=-2,f=-6.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0842 USER MOD Single : A 14 SER OG : rot -143:sc= -2.14 USER MOD Single : A 15 TYR OH : rot 177:sc= -2.15 USER MOD Single : A 21 THR OG1 : rot 107:sc= 1.25 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.287 (180deg=-0.861) USER MOD Single : A 29 LYS NZ :NH3+ -125:sc= -0.898 (180deg=-2.67!) USER MOD Single : A 34 SER OG : rot 180:sc= -0.377 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.405 F(o=-3.8!,f=-0.4) USER MOD Single : A 38 SER OG : rot 21:sc= 0.489 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0174 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= -0.056 USER MOD Single : A 49 LYS NZ :NH3+ -111:sc= -0.598 (180deg=-2.42!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -166:sc= -0.47 (180deg=-0.884) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0496 USER MOD Single : A 54 LYS NZ :NH3+ 154:sc= -0.149 (180deg=-0.687) USER MOD Single : A 56 LYS NZ :NH3+ -139:sc= 1.8 (180deg=-0.917) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 MET CE :methyl 176:sc= -0.045 (180deg=-0.0711) USER MOD Single : A 64 LYS NZ :NH3+ -166:sc= -0.0213 (180deg=-0.326) USER MOD Single : A 67 LYS NZ :NH3+ -154:sc= -0.123 (180deg=-0.68) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -8.732 -4.904 2.096 1.00 0.00 N ATOM 155 CA LYS A 11 -8.782 -3.859 3.184 1.00 0.00 C ATOM 156 C LYS A 11 -7.381 -3.472 3.664 1.00 0.00 C ATOM 157 O LYS A 11 -7.168 -3.206 4.833 1.00 0.00 O ATOM 158 CB LYS A 11 -9.614 -4.387 4.381 1.00 0.00 C ATOM 159 CG LYS A 11 -10.270 -3.190 5.103 1.00 0.00 C ATOM 160 CD LYS A 11 -10.681 -3.601 6.514 1.00 0.00 C ATOM 161 CE LYS A 11 -11.623 -4.808 6.437 1.00 0.00 C ATOM 162 NZ LYS A 11 -12.327 -4.999 7.737 1.00 0.00 N ATOM 0 HA LYS A 11 -9.252 -2.968 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.378 -5.081 4.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.974 -4.938 5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.573 -2.353 5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.142 -2.850 4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.799 -3.851 7.104 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.176 -2.770 7.017 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.351 -4.659 5.640 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.056 -5.705 6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.962 -5.820 7.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.628 -5.162 8.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.883 -4.149 7.959 1.00 0.00 H new ATOM 176 N MET A 12 -6.461 -3.443 2.748 1.00 0.00 N ATOM 177 CA MET A 12 -5.067 -3.079 3.110 1.00 0.00 C ATOM 178 C MET A 12 -4.935 -1.567 3.307 1.00 0.00 C ATOM 179 O MET A 12 -5.678 -0.793 2.736 1.00 0.00 O ATOM 180 CB MET A 12 -4.132 -3.535 1.945 1.00 0.00 C ATOM 181 CG MET A 12 -3.510 -4.897 2.283 1.00 0.00 C ATOM 182 SD MET A 12 -2.677 -5.780 0.944 1.00 0.00 S ATOM 183 CE MET A 12 -1.867 -4.342 0.206 1.00 0.00 C ATOM 0 H MET A 12 -6.613 -3.656 1.762 1.00 0.00 H new ATOM 0 HA MET A 12 -4.792 -3.568 4.044 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.699 -3.604 1.017 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.347 -2.796 1.785 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.791 -4.749 3.089 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.298 -5.541 2.673 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.051 -4.674 -0.436 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.590 -3.781 -0.386 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.471 -3.703 0.995 1.00 0.00 H new ATOM 193 N SER A 13 -3.984 -1.179 4.111 1.00 0.00 N ATOM 194 CA SER A 13 -3.786 0.265 4.356 1.00 0.00 C ATOM 195 C SER A 13 -3.209 0.932 3.115 1.00 0.00 C ATOM 196 O SER A 13 -2.865 0.268 2.157 1.00 0.00 O ATOM 197 CB SER A 13 -2.791 0.427 5.518 1.00 0.00 C ATOM 198 OG SER A 13 -2.943 1.780 5.920 1.00 0.00 O ATOM 0 H SER A 13 -3.342 -1.800 4.603 1.00 0.00 H new ATOM 0 HA SER A 13 -4.742 0.730 4.598 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.017 -0.259 6.334 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.770 0.218 5.200 1.00 0.00 H new ATOM 0 HG SER A 13 -2.338 1.969 6.667 1.00 0.00 H new ATOM 204 N SER A 14 -3.107 2.228 3.152 1.00 0.00 N ATOM 205 CA SER A 14 -2.559 2.937 1.987 1.00 0.00 C ATOM 206 C SER A 14 -1.090 2.627 1.832 1.00 0.00 C ATOM 207 O SER A 14 -0.571 2.570 0.735 1.00 0.00 O ATOM 208 CB SER A 14 -2.735 4.441 2.225 1.00 0.00 C ATOM 209 OG SER A 14 -2.570 5.009 0.946 1.00 0.00 O ATOM 0 H SER A 14 -3.380 2.818 3.938 1.00 0.00 H new ATOM 0 HA SER A 14 -3.079 2.623 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.718 4.668 2.639 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.997 4.823 2.930 1.00 0.00 H new ATOM 0 HG SER A 14 -2.095 5.863 1.026 1.00 0.00 H new ATOM 215 N TYR A 15 -0.441 2.428 2.935 1.00 0.00 N ATOM 216 CA TYR A 15 0.992 2.118 2.882 1.00 0.00 C ATOM 217 C TYR A 15 1.169 0.708 2.368 1.00 0.00 C ATOM 218 O TYR A 15 1.911 0.465 1.446 1.00 0.00 O ATOM 219 CB TYR A 15 1.573 2.210 4.318 1.00 0.00 C ATOM 220 CG TYR A 15 2.946 1.514 4.377 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.865 1.660 3.348 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.263 0.696 5.436 1.00 0.00 C ATOM 223 CE1 TYR A 15 5.061 0.998 3.385 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.465 0.035 5.465 1.00 0.00 C ATOM 225 CZ TYR A 15 5.369 0.180 4.441 1.00 0.00 C ATOM 226 OH TYR A 15 6.536 -0.511 4.454 1.00 0.00 O ATOM 0 H TYR A 15 -0.847 2.468 3.870 1.00 0.00 H new ATOM 0 HA TYR A 15 1.506 2.819 2.224 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.673 3.255 4.612 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.889 1.743 5.027 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.634 2.302 2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.562 0.573 6.249 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.767 1.120 2.577 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.703 -0.606 6.301 1.00 0.00 H new ATOM 0 HH TYR A 15 6.616 -1.003 5.298 1.00 0.00 H new ATOM 236 N ALA A 16 0.488 -0.200 2.997 1.00 0.00 N ATOM 237 CA ALA A 16 0.590 -1.603 2.571 1.00 0.00 C ATOM 238 C ALA A 16 0.291 -1.735 1.088 1.00 0.00 C ATOM 239 O ALA A 16 0.790 -2.632 0.433 1.00 0.00 O ATOM 240 CB ALA A 16 -0.431 -2.429 3.357 1.00 0.00 C ATOM 0 H ALA A 16 -0.133 -0.025 3.787 1.00 0.00 H new ATOM 0 HA ALA A 16 1.603 -1.959 2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.367 -3.473 3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.220 -2.349 4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.434 -2.053 3.157 1.00 0.00 H new ATOM 246 N PHE A 17 -0.510 -0.833 0.570 1.00 0.00 N ATOM 247 CA PHE A 17 -0.837 -0.914 -0.873 1.00 0.00 C ATOM 248 C PHE A 17 0.388 -0.547 -1.681 1.00 0.00 C ATOM 249 O PHE A 17 0.617 -1.068 -2.760 1.00 0.00 O ATOM 250 CB PHE A 17 -2.011 0.084 -1.173 1.00 0.00 C ATOM 251 CG PHE A 17 -3.254 -0.687 -1.656 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.411 -0.988 -2.997 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.240 -1.069 -0.762 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.534 -1.658 -3.436 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.361 -1.741 -1.206 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.507 -2.032 -2.542 1.00 0.00 C ATOM 0 H PHE A 17 -0.940 -0.061 1.080 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.143 -1.925 -1.142 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.253 0.653 -0.275 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.702 0.803 -1.932 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.649 -0.696 -3.705 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.131 -0.840 0.288 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.648 -1.889 -4.485 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.125 -2.039 -0.503 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.387 -2.554 -2.888 1.00 0.00 H new ATOM 266 N PHE A 18 1.155 0.337 -1.134 1.00 0.00 N ATOM 267 CA PHE A 18 2.382 0.772 -1.830 1.00 0.00 C ATOM 268 C PHE A 18 3.466 -0.279 -1.637 1.00 0.00 C ATOM 269 O PHE A 18 4.456 -0.281 -2.345 1.00 0.00 O ATOM 270 CB PHE A 18 2.823 2.145 -1.241 1.00 0.00 C ATOM 271 CG PHE A 18 4.323 2.394 -1.461 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.261 1.818 -0.622 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.755 3.225 -2.482 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.604 2.074 -0.798 1.00 0.00 C ATOM 275 CE2 PHE A 18 6.100 3.477 -2.654 1.00 0.00 C ATOM 276 CZ PHE A 18 7.021 2.901 -1.812 1.00 0.00 C ATOM 0 H PHE A 18 0.985 0.780 -0.231 1.00 0.00 H new ATOM 0 HA PHE A 18 2.202 0.886 -2.899 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.248 2.944 -1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.601 2.173 -0.174 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.939 1.164 0.175 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.034 3.678 -3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.330 1.623 -0.137 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.430 4.127 -3.451 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.074 3.099 -1.948 1.00 0.00 H new ATOM 286 N VAL A 19 3.253 -1.175 -0.667 1.00 0.00 N ATOM 287 CA VAL A 19 4.258 -2.234 -0.420 1.00 0.00 C ATOM 288 C VAL A 19 4.043 -3.361 -1.359 1.00 0.00 C ATOM 289 O VAL A 19 4.974 -3.833 -1.929 1.00 0.00 O ATOM 290 CB VAL A 19 4.160 -2.763 1.036 1.00 0.00 C ATOM 291 CG1 VAL A 19 5.105 -3.978 1.199 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.615 -1.662 1.993 1.00 0.00 C ATOM 0 H VAL A 19 2.434 -1.198 -0.060 1.00 0.00 H new ATOM 0 HA VAL A 19 5.248 -1.804 -0.574 1.00 0.00 H new ATOM 0 HB VAL A 19 3.133 -3.055 1.254 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.041 -4.354 2.220 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.811 -4.764 0.503 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.130 -3.673 0.989 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.550 -2.023 3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.646 -1.388 1.769 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.974 -0.789 1.874 1.00 0.00 H new ATOM 302 N GLN A 20 2.818 -3.801 -1.510 1.00 0.00 N ATOM 303 CA GLN A 20 2.609 -4.919 -2.444 1.00 0.00 C ATOM 304 C GLN A 20 3.039 -4.468 -3.805 1.00 0.00 C ATOM 305 O GLN A 20 3.389 -5.259 -4.658 1.00 0.00 O ATOM 306 CB GLN A 20 1.118 -5.349 -2.474 1.00 0.00 C ATOM 307 CG GLN A 20 0.231 -4.191 -2.925 1.00 0.00 C ATOM 308 CD GLN A 20 -1.183 -4.718 -3.188 1.00 0.00 C ATOM 309 OE1 GLN A 20 -2.163 -4.141 -2.762 1.00 0.00 O ATOM 310 NE2 GLN A 20 -1.330 -5.812 -3.890 1.00 0.00 N ATOM 0 H GLN A 20 1.988 -3.441 -1.039 1.00 0.00 H new ATOM 0 HA GLN A 20 3.193 -5.781 -2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.992 -6.195 -3.150 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.811 -5.684 -1.483 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.207 -3.415 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.637 -3.736 -3.828 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.510 -6.301 -4.250 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.264 -6.176 -4.077 1.00 0.00 H new ATOM 319 N THR A 21 3.006 -3.172 -3.980 1.00 0.00 N ATOM 320 CA THR A 21 3.411 -2.604 -5.270 1.00 0.00 C ATOM 321 C THR A 21 4.910 -2.605 -5.345 1.00 0.00 C ATOM 322 O THR A 21 5.485 -2.801 -6.398 1.00 0.00 O ATOM 323 CB THR A 21 2.892 -1.170 -5.351 1.00 0.00 C ATOM 324 OG1 THR A 21 1.485 -1.279 -5.305 1.00 0.00 O ATOM 325 CG2 THR A 21 3.183 -0.569 -6.721 1.00 0.00 C ATOM 0 H THR A 21 2.714 -2.494 -3.276 1.00 0.00 H new ATOM 0 HA THR A 21 3.004 -3.189 -6.095 1.00 0.00 H new ATOM 0 HB THR A 21 3.343 -0.567 -4.563 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.163 -0.984 -4.428 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.805 0.453 -6.758 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.259 -0.565 -6.895 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.693 -1.165 -7.491 1.00 0.00 H new ATOM 333 N SER A 22 5.524 -2.391 -4.208 1.00 0.00 N ATOM 334 CA SER A 22 7.002 -2.375 -4.164 1.00 0.00 C ATOM 335 C SER A 22 7.511 -3.799 -4.057 1.00 0.00 C ATOM 336 O SER A 22 8.661 -4.073 -4.308 1.00 0.00 O ATOM 337 CB SER A 22 7.439 -1.596 -2.916 1.00 0.00 C ATOM 338 OG SER A 22 8.844 -1.453 -3.073 1.00 0.00 O ATOM 0 H SER A 22 5.059 -2.228 -3.315 1.00 0.00 H new ATOM 0 HA SER A 22 7.402 -1.908 -5.064 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.944 -0.627 -2.857 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.193 -2.136 -2.002 1.00 0.00 H new ATOM 0 HG SER A 22 9.218 -2.281 -3.441 1.00 0.00 H new ATOM 344 N ARG A 23 6.615 -4.681 -3.692 1.00 0.00 N ATOM 345 CA ARG A 23 6.977 -6.109 -3.547 1.00 0.00 C ATOM 346 C ARG A 23 7.208 -6.745 -4.896 1.00 0.00 C ATOM 347 O ARG A 23 8.220 -7.369 -5.121 1.00 0.00 O ATOM 348 CB ARG A 23 5.810 -6.821 -2.838 1.00 0.00 C ATOM 349 CG ARG A 23 6.236 -8.240 -2.391 1.00 0.00 C ATOM 350 CD ARG A 23 5.439 -8.636 -1.135 1.00 0.00 C ATOM 351 NE ARG A 23 5.514 -10.114 -0.955 1.00 0.00 N ATOM 352 CZ ARG A 23 4.744 -10.891 -1.668 1.00 0.00 C ATOM 353 NH1 ARG A 23 3.924 -10.351 -2.530 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.813 -12.181 -1.492 1.00 0.00 N ATOM 0 H ARG A 23 5.640 -4.463 -3.488 1.00 0.00 H new ATOM 0 HA ARG A 23 7.898 -6.197 -2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.493 -6.240 -1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.954 -6.886 -3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.055 -8.956 -3.192 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.305 -8.262 -2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.843 -8.130 -0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.400 -8.322 -1.234 1.00 0.00 H new ATOM 0 HE ARG A 23 6.163 -10.516 -0.279 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.892 -9.337 -2.638 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.315 -10.943 -3.095 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.461 -12.568 -0.806 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.219 -12.803 -2.040 1.00 0.00 H new ATOM 368 N GLU A 24 6.260 -6.590 -5.767 1.00 0.00 N ATOM 369 CA GLU A 24 6.413 -7.182 -7.118 1.00 0.00 C ATOM 370 C GLU A 24 7.686 -6.655 -7.748 1.00 0.00 C ATOM 371 O GLU A 24 8.306 -7.304 -8.565 1.00 0.00 O ATOM 372 CB GLU A 24 5.220 -6.742 -7.989 1.00 0.00 C ATOM 373 CG GLU A 24 3.964 -7.494 -7.549 1.00 0.00 C ATOM 374 CD GLU A 24 2.808 -7.134 -8.487 1.00 0.00 C ATOM 375 OE1 GLU A 24 2.576 -5.944 -8.629 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.226 -8.069 -9.011 1.00 0.00 O ATOM 0 H GLU A 24 5.390 -6.082 -5.605 1.00 0.00 H new ATOM 0 HA GLU A 24 6.452 -8.269 -7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.065 -5.667 -7.896 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.429 -6.944 -9.040 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.143 -8.569 -7.569 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.710 -7.232 -6.522 1.00 0.00 H new ATOM 383 N GLU A 25 8.041 -5.466 -7.340 1.00 0.00 N ATOM 384 CA GLU A 25 9.254 -4.822 -7.862 1.00 0.00 C ATOM 385 C GLU A 25 10.502 -5.347 -7.134 1.00 0.00 C ATOM 386 O GLU A 25 11.584 -5.365 -7.691 1.00 0.00 O ATOM 387 CB GLU A 25 9.090 -3.280 -7.611 1.00 0.00 C ATOM 388 CG GLU A 25 8.848 -2.556 -8.941 1.00 0.00 C ATOM 389 CD GLU A 25 8.690 -1.057 -8.676 1.00 0.00 C ATOM 390 OE1 GLU A 25 9.699 -0.455 -8.349 1.00 0.00 O ATOM 391 OE2 GLU A 25 7.566 -0.602 -8.811 1.00 0.00 O ATOM 0 H GLU A 25 7.525 -4.914 -6.655 1.00 0.00 H new ATOM 0 HA GLU A 25 9.381 -5.038 -8.923 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.256 -3.100 -6.932 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.984 -2.884 -7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.681 -2.731 -9.621 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.954 -2.948 -9.425 1.00 0.00 H new ATOM 398 N HIS A 26 10.307 -5.770 -5.904 1.00 0.00 N ATOM 399 CA HIS A 26 11.449 -6.308 -5.083 1.00 0.00 C ATOM 400 C HIS A 26 11.564 -7.830 -5.253 1.00 0.00 C ATOM 401 O HIS A 26 12.565 -8.418 -4.923 1.00 0.00 O ATOM 402 CB HIS A 26 11.145 -5.935 -3.585 1.00 0.00 C ATOM 403 CG HIS A 26 11.738 -6.942 -2.574 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.526 -6.637 -1.648 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.468 -8.286 -2.393 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.778 -7.630 -0.902 1.00 0.00 C ATOM 407 NE2 HIS A 26 12.150 -8.733 -1.301 1.00 0.00 N ATOM 0 H HIS A 26 9.404 -5.767 -5.430 1.00 0.00 H new ATOM 0 HA HIS A 26 12.398 -5.879 -5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.545 -4.943 -3.376 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.066 -5.880 -3.443 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.916 -5.705 -1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.821 -8.885 -3.017 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.428 -7.586 -0.041 1.00 0.00 H new ATOM 415 N LYS A 27 10.548 -8.423 -5.809 1.00 0.00 N ATOM 416 CA LYS A 27 10.573 -9.894 -6.009 1.00 0.00 C ATOM 417 C LYS A 27 11.601 -10.294 -7.075 1.00 0.00 C ATOM 418 O LYS A 27 11.642 -11.437 -7.496 1.00 0.00 O ATOM 419 CB LYS A 27 9.151 -10.337 -6.457 1.00 0.00 C ATOM 420 CG LYS A 27 8.258 -10.550 -5.212 1.00 0.00 C ATOM 421 CD LYS A 27 8.457 -11.975 -4.671 1.00 0.00 C ATOM 422 CE LYS A 27 7.515 -12.200 -3.490 1.00 0.00 C ATOM 423 NZ LYS A 27 7.435 -13.651 -3.162 1.00 0.00 N ATOM 0 H LYS A 27 9.703 -7.953 -6.133 1.00 0.00 H new ATOM 0 HA LYS A 27 10.859 -10.383 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.711 -9.581 -7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.212 -11.259 -7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.509 -9.820 -4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.211 -10.392 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.258 -12.706 -5.455 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.492 -12.117 -4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.869 -11.643 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.522 -11.819 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.791 -13.790 -2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.077 -14.174 -3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.381 -14.003 -2.913 1.00 0.00 H new ATOM 437 N LYS A 28 12.413 -9.333 -7.486 1.00 0.00 N ATOM 438 CA LYS A 28 13.465 -9.606 -8.533 1.00 0.00 C ATOM 439 C LYS A 28 14.784 -8.967 -8.147 1.00 0.00 C ATOM 440 O LYS A 28 15.837 -9.492 -8.454 1.00 0.00 O ATOM 441 CB LYS A 28 12.998 -8.993 -9.858 1.00 0.00 C ATOM 442 CG LYS A 28 13.903 -9.508 -10.983 1.00 0.00 C ATOM 443 CD LYS A 28 13.451 -8.913 -12.326 1.00 0.00 C ATOM 444 CE LYS A 28 12.077 -9.481 -12.731 1.00 0.00 C ATOM 445 NZ LYS A 28 11.972 -10.932 -12.399 1.00 0.00 N ATOM 0 H LYS A 28 12.391 -8.373 -7.141 1.00 0.00 H new ATOM 0 HA LYS A 28 13.606 -10.683 -8.623 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.960 -9.263 -10.054 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.040 -7.905 -9.807 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.939 -9.234 -10.783 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.863 -10.596 -11.025 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.394 -7.827 -12.249 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.187 -9.140 -13.097 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.288 -8.930 -12.219 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.923 -9.338 -13.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.202 -11.360 -12.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.868 -11.407 -12.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.773 -11.042 -11.384 1.00 0.00 H new ATOM 459 N LYS A 29 14.700 -7.841 -7.474 1.00 0.00 N ATOM 460 CA LYS A 29 15.934 -7.128 -7.041 1.00 0.00 C ATOM 461 C LYS A 29 16.379 -7.651 -5.662 1.00 0.00 C ATOM 462 O LYS A 29 17.422 -7.281 -5.161 1.00 0.00 O ATOM 463 CB LYS A 29 15.603 -5.612 -6.994 1.00 0.00 C ATOM 464 CG LYS A 29 16.820 -4.816 -6.482 1.00 0.00 C ATOM 465 CD LYS A 29 16.692 -3.331 -6.909 1.00 0.00 C ATOM 466 CE LYS A 29 16.786 -3.195 -8.453 1.00 0.00 C ATOM 467 NZ LYS A 29 15.422 -3.138 -9.053 1.00 0.00 N ATOM 0 H LYS A 29 13.825 -7.389 -7.208 1.00 0.00 H new ATOM 0 HA LYS A 29 16.757 -7.301 -7.735 1.00 0.00 H new ATOM 0 HB2 LYS A 29 15.323 -5.263 -7.988 1.00 0.00 H new ATOM 0 HB3 LYS A 29 14.746 -5.440 -6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 29 16.883 -4.888 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 29 17.740 -5.242 -6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 29 15.741 -2.928 -6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 29 17.480 -2.743 -6.438 1.00 0.00 H new ATOM 0 HE2 LYS A 29 17.342 -2.294 -8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 29 17.337 -4.040 -8.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.329 -3.880 -9.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.710 -3.287 -8.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 15.275 -2.207 -9.492 1.00 0.00 H new ATOM 481 N HIS A 30 15.554 -8.531 -5.095 1.00 0.00 N ATOM 482 CA HIS A 30 15.863 -9.134 -3.746 1.00 0.00 C ATOM 483 C HIS A 30 15.444 -10.626 -3.709 1.00 0.00 C ATOM 484 O HIS A 30 14.609 -11.013 -2.914 1.00 0.00 O ATOM 485 CB HIS A 30 15.022 -8.435 -2.674 1.00 0.00 C ATOM 486 CG HIS A 30 15.329 -6.948 -2.584 1.00 0.00 C ATOM 487 ND1 HIS A 30 14.929 -5.929 -3.400 1.00 0.00 N flip ATOM 488 CD2 HIS A 30 15.946 -6.404 -1.647 1.00 0.00 C flip ATOM 489 CE1 HIS A 30 15.351 -4.745 -2.882 1.00 0.00 C flip ATOM 490 NE2 HIS A 30 15.973 -5.148 -1.782 1.00 0.00 N flip ATOM 0 H HIS A 30 14.682 -8.852 -5.515 1.00 0.00 H new ATOM 0 HA HIS A 30 16.933 -9.023 -3.569 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.964 -8.573 -2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.208 -8.902 -1.707 1.00 0.00 H new ATOM 0 HD2 HIS A 30 16.399 -6.938 -0.825 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.216 -3.744 -3.264 1.00 0.00 H new ATOM 0 HE2 HIS A 30 16.422 -4.515 -1.120 1.00 0.00 H new ATOM 498 N PRO A 31 16.028 -11.438 -4.569 1.00 0.00 N ATOM 499 CA PRO A 31 15.693 -12.869 -4.607 1.00 0.00 C ATOM 500 C PRO A 31 16.117 -13.596 -3.320 1.00 0.00 C ATOM 501 O PRO A 31 15.551 -14.613 -2.965 1.00 0.00 O ATOM 502 CB PRO A 31 16.494 -13.429 -5.830 1.00 0.00 C ATOM 503 CG PRO A 31 17.406 -12.267 -6.356 1.00 0.00 C ATOM 504 CD PRO A 31 17.035 -10.995 -5.550 1.00 0.00 C ATOM 0 HA PRO A 31 14.617 -13.020 -4.693 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.097 -14.288 -5.535 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.815 -13.770 -6.612 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.459 -12.514 -6.223 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.249 -12.107 -7.423 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.910 -10.574 -5.054 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.634 -10.219 -6.202 1.00 0.00 H new ATOM 512 N ASP A 32 17.094 -13.048 -2.653 1.00 0.00 N ATOM 513 CA ASP A 32 17.589 -13.679 -1.386 1.00 0.00 C ATOM 514 C ASP A 32 16.774 -13.266 -0.161 1.00 0.00 C ATOM 515 O ASP A 32 16.735 -13.979 0.822 1.00 0.00 O ATOM 516 CB ASP A 32 19.040 -13.228 -1.174 1.00 0.00 C ATOM 517 CG ASP A 32 19.824 -13.400 -2.479 1.00 0.00 C ATOM 518 OD1 ASP A 32 19.844 -14.523 -2.954 1.00 0.00 O ATOM 519 OD2 ASP A 32 20.359 -12.397 -2.923 1.00 0.00 O ATOM 0 H ASP A 32 17.574 -12.191 -2.926 1.00 0.00 H new ATOM 0 HA ASP A 32 17.499 -14.760 -1.490 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.065 -12.186 -0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 32 19.502 -13.814 -0.380 1.00 0.00 H new ATOM 524 N ALA A 33 16.145 -12.137 -0.233 1.00 0.00 N ATOM 525 CA ALA A 33 15.338 -11.680 0.930 1.00 0.00 C ATOM 526 C ALA A 33 14.151 -12.600 1.198 1.00 0.00 C ATOM 527 O ALA A 33 13.768 -12.794 2.335 1.00 0.00 O ATOM 528 CB ALA A 33 14.813 -10.271 0.640 1.00 0.00 C ATOM 0 H ALA A 33 16.151 -11.511 -1.038 1.00 0.00 H new ATOM 0 HA ALA A 33 15.979 -11.691 1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 33 14.219 -9.923 1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.653 -9.595 0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.192 -10.291 -0.256 1.00 0.00 H new ATOM 534 N SER A 34 13.585 -13.143 0.152 1.00 0.00 N ATOM 535 CA SER A 34 12.419 -14.053 0.331 1.00 0.00 C ATOM 536 C SER A 34 11.237 -13.324 0.990 1.00 0.00 C ATOM 537 O SER A 34 10.167 -13.878 1.121 1.00 0.00 O ATOM 538 CB SER A 34 12.854 -15.239 1.221 1.00 0.00 C ATOM 539 OG SER A 34 14.250 -15.358 0.987 1.00 0.00 O ATOM 0 H SER A 34 13.879 -12.996 -0.814 1.00 0.00 H new ATOM 0 HA SER A 34 12.092 -14.404 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.642 -15.046 2.273 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.326 -16.154 0.952 1.00 0.00 H new ATOM 0 HG SER A 34 14.610 -16.096 1.522 1.00 0.00 H new ATOM 545 N VAL A 35 11.468 -12.090 1.377 1.00 0.00 N ATOM 546 CA VAL A 35 10.399 -11.278 2.031 1.00 0.00 C ATOM 547 C VAL A 35 9.672 -12.040 3.144 1.00 0.00 C ATOM 548 O VAL A 35 8.642 -12.648 2.921 1.00 0.00 O ATOM 549 CB VAL A 35 9.385 -10.875 0.950 1.00 0.00 C ATOM 550 CG1 VAL A 35 8.246 -10.036 1.582 1.00 0.00 C ATOM 551 CG2 VAL A 35 10.105 -10.045 -0.105 1.00 0.00 C ATOM 0 H VAL A 35 12.361 -11.610 1.265 1.00 0.00 H new ATOM 0 HA VAL A 35 10.866 -10.409 2.495 1.00 0.00 H new ATOM 0 HB VAL A 35 8.954 -11.767 0.496 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.531 -9.754 0.810 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.741 -10.626 2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.664 -9.137 2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.398 -9.750 -0.881 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.527 -9.154 0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.906 -10.636 -0.549 1.00 0.00 H new ATOM 561 N ASN A 36 10.219 -11.971 4.330 1.00 0.00 N ATOM 562 CA ASN A 36 9.590 -12.675 5.479 1.00 0.00 C ATOM 563 C ASN A 36 8.455 -11.837 6.060 1.00 0.00 C ATOM 564 O ASN A 36 7.921 -12.154 7.105 1.00 0.00 O ATOM 565 CB ASN A 36 10.661 -12.864 6.565 1.00 0.00 C ATOM 566 CG ASN A 36 11.887 -13.545 5.952 1.00 0.00 C ATOM 567 OD1 ASN A 36 12.584 -12.905 5.053 1.00 0.00 O flip ATOM 568 ND2 ASN A 36 12.219 -14.666 6.285 1.00 0.00 N flip ATOM 0 H ASN A 36 11.073 -11.458 4.549 1.00 0.00 H new ATOM 0 HA ASN A 36 9.190 -13.632 5.144 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.940 -11.899 6.989 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.265 -13.468 7.381 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.678 -15.171 6.987 1.00 0.00 H new ATOM 0 HD22 ASN A 36 13.039 -15.102 5.862 1.00 0.00 H new ATOM 575 N PHE A 37 8.107 -10.778 5.359 1.00 0.00 N ATOM 576 CA PHE A 37 7.011 -9.890 5.840 1.00 0.00 C ATOM 577 C PHE A 37 7.274 -9.477 7.295 1.00 0.00 C ATOM 578 O PHE A 37 6.374 -9.278 8.089 1.00 0.00 O ATOM 579 CB PHE A 37 5.653 -10.647 5.692 1.00 0.00 C ATOM 580 CG PHE A 37 5.101 -10.377 4.284 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.708 -9.097 3.927 1.00 0.00 C ATOM 582 CD2 PHE A 37 5.032 -11.388 3.343 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.261 -8.833 2.650 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.583 -11.120 2.065 1.00 0.00 C ATOM 585 CZ PHE A 37 4.199 -9.841 1.721 1.00 0.00 C ATOM 0 H PHE A 37 8.537 -10.497 4.478 1.00 0.00 H new ATOM 0 HA PHE A 37 6.969 -8.978 5.244 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.796 -11.717 5.845 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.945 -10.309 6.449 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.752 -8.300 4.655 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.331 -12.391 3.609 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.959 -7.832 2.380 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.532 -11.913 1.334 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.850 -9.633 0.721 1.00 0.00 H new ATOM 595 N SER A 38 8.539 -9.350 7.588 1.00 0.00 N ATOM 596 CA SER A 38 8.975 -8.954 8.947 1.00 0.00 C ATOM 597 C SER A 38 10.325 -8.271 8.838 1.00 0.00 C ATOM 598 O SER A 38 10.987 -8.008 9.824 1.00 0.00 O ATOM 599 CB SER A 38 9.111 -10.226 9.809 1.00 0.00 C ATOM 600 OG SER A 38 7.800 -10.454 10.301 1.00 0.00 O ATOM 0 H SER A 38 9.299 -9.508 6.927 1.00 0.00 H new ATOM 0 HA SER A 38 8.253 -8.276 9.402 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.468 -11.071 9.219 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.822 -10.082 10.622 1.00 0.00 H new ATOM 0 HG SER A 38 7.151 -9.996 9.727 1.00 0.00 H new ATOM 606 N GLU A 39 10.705 -8.000 7.608 1.00 0.00 N ATOM 607 CA GLU A 39 12.006 -7.331 7.341 1.00 0.00 C ATOM 608 C GLU A 39 11.929 -6.536 6.049 1.00 0.00 C ATOM 609 O GLU A 39 12.659 -5.587 5.849 1.00 0.00 O ATOM 610 CB GLU A 39 13.076 -8.426 7.173 1.00 0.00 C ATOM 611 CG GLU A 39 13.311 -9.118 8.518 1.00 0.00 C ATOM 612 CD GLU A 39 14.580 -9.970 8.437 1.00 0.00 C ATOM 613 OE1 GLU A 39 15.633 -9.364 8.325 1.00 0.00 O ATOM 614 OE2 GLU A 39 14.425 -11.179 8.493 1.00 0.00 O ATOM 0 H GLU A 39 10.158 -8.219 6.775 1.00 0.00 H new ATOM 0 HA GLU A 39 12.249 -6.659 8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.753 -9.154 6.429 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.006 -7.989 6.809 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.409 -8.375 9.310 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.455 -9.744 8.772 1.00 0.00 H new ATOM 621 N PHE A 40 11.034 -6.945 5.196 1.00 0.00 N ATOM 622 CA PHE A 40 10.868 -6.247 3.903 1.00 0.00 C ATOM 623 C PHE A 40 10.103 -4.941 4.073 1.00 0.00 C ATOM 624 O PHE A 40 10.547 -3.912 3.627 1.00 0.00 O ATOM 625 CB PHE A 40 10.086 -7.174 2.965 1.00 0.00 C ATOM 626 CG PHE A 40 9.780 -6.447 1.649 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.799 -5.869 0.903 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.480 -6.356 1.187 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.515 -5.217 -0.270 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.201 -5.704 0.014 1.00 0.00 C ATOM 631 CZ PHE A 40 9.216 -5.134 -0.718 1.00 0.00 C ATOM 0 H PHE A 40 10.409 -7.738 5.344 1.00 0.00 H new ATOM 0 HA PHE A 40 11.850 -6.008 3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.664 -8.076 2.766 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.157 -7.489 3.441 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.820 -5.933 1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.677 -6.803 1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.312 -4.768 -0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.181 -5.638 -0.336 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.994 -4.622 -1.643 1.00 0.00 H new ATOM 641 N SER A 41 8.934 -5.022 4.654 1.00 0.00 N ATOM 642 CA SER A 41 8.135 -3.788 4.861 1.00 0.00 C ATOM 643 C SER A 41 8.980 -2.735 5.558 1.00 0.00 C ATOM 644 O SER A 41 8.724 -1.571 5.449 1.00 0.00 O ATOM 645 CB SER A 41 6.921 -4.132 5.744 1.00 0.00 C ATOM 646 OG SER A 41 7.468 -4.267 7.048 1.00 0.00 O ATOM 0 H SER A 41 8.505 -5.884 4.990 1.00 0.00 H new ATOM 0 HA SER A 41 7.805 -3.398 3.898 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.166 -3.346 5.708 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.438 -5.053 5.417 1.00 0.00 H new ATOM 0 HG SER A 41 6.753 -4.487 7.681 1.00 0.00 H new ATOM 652 N LYS A 42 9.966 -3.159 6.279 1.00 0.00 N ATOM 653 CA LYS A 42 10.804 -2.169 6.957 1.00 0.00 C ATOM 654 C LYS A 42 11.459 -1.292 5.898 1.00 0.00 C ATOM 655 O LYS A 42 11.655 -0.106 6.086 1.00 0.00 O ATOM 656 CB LYS A 42 11.881 -2.917 7.761 1.00 0.00 C ATOM 657 CG LYS A 42 12.436 -1.993 8.850 1.00 0.00 C ATOM 658 CD LYS A 42 13.584 -2.703 9.589 1.00 0.00 C ATOM 659 CE LYS A 42 13.077 -4.021 10.204 1.00 0.00 C ATOM 660 NZ LYS A 42 13.936 -4.419 11.353 1.00 0.00 N ATOM 0 H LYS A 42 10.221 -4.136 6.424 1.00 0.00 H new ATOM 0 HA LYS A 42 10.214 -1.548 7.630 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.457 -3.814 8.211 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.684 -3.242 7.100 1.00 0.00 H new ATOM 0 HG2 LYS A 42 12.794 -1.064 8.406 1.00 0.00 H new ATOM 0 HG3 LYS A 42 11.647 -1.726 9.553 1.00 0.00 H new ATOM 0 HD2 LYS A 42 14.402 -2.905 8.898 1.00 0.00 H new ATOM 0 HD3 LYS A 42 13.980 -2.055 10.371 1.00 0.00 H new ATOM 0 HE2 LYS A 42 12.046 -3.902 10.536 1.00 0.00 H new ATOM 0 HE3 LYS A 42 13.080 -4.807 9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 13.583 -5.309 11.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 14.914 -4.552 11.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 13.912 -3.675 12.079 1.00 0.00 H new ATOM 674 N LYS A 43 11.773 -1.915 4.790 1.00 0.00 N ATOM 675 CA LYS A 43 12.408 -1.197 3.685 1.00 0.00 C ATOM 676 C LYS A 43 11.392 -0.327 2.931 1.00 0.00 C ATOM 677 O LYS A 43 11.613 0.852 2.737 1.00 0.00 O ATOM 678 CB LYS A 43 12.998 -2.262 2.712 1.00 0.00 C ATOM 679 CG LYS A 43 14.327 -1.749 2.124 1.00 0.00 C ATOM 680 CD LYS A 43 15.479 -2.018 3.127 1.00 0.00 C ATOM 681 CE LYS A 43 16.058 -3.420 2.882 1.00 0.00 C ATOM 682 NZ LYS A 43 17.083 -3.750 3.912 1.00 0.00 N ATOM 0 H LYS A 43 11.607 -2.907 4.618 1.00 0.00 H new ATOM 0 HA LYS A 43 13.185 -0.539 4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.162 -3.201 3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 43 12.290 -2.468 1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.533 -2.247 1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.256 -0.682 1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 43 16.259 -1.266 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.110 -1.939 4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 43 15.258 -4.160 2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.504 -3.467 1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.463 -4.701 3.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.855 -3.054 3.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 16.647 -3.726 4.856 1.00 0.00 H new ATOM 696 N CYS A 44 10.289 -0.924 2.516 1.00 0.00 N ATOM 697 CA CYS A 44 9.284 -0.133 1.788 1.00 0.00 C ATOM 698 C CYS A 44 8.780 1.013 2.643 1.00 0.00 C ATOM 699 O CYS A 44 8.487 2.084 2.150 1.00 0.00 O ATOM 700 CB CYS A 44 8.127 -1.054 1.431 1.00 0.00 C ATOM 701 SG CYS A 44 8.530 -2.617 0.631 1.00 0.00 S ATOM 0 H CYS A 44 10.061 -1.908 2.656 1.00 0.00 H new ATOM 0 HA CYS A 44 9.732 0.289 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.578 -1.275 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.449 -0.506 0.777 1.00 0.00 H new ATOM 0 HG CYS A 44 8.190 -3.602 1.408 1.00 0.00 H new ATOM 707 N SER A 45 8.690 0.764 3.910 1.00 0.00 N ATOM 708 CA SER A 45 8.207 1.822 4.836 1.00 0.00 C ATOM 709 C SER A 45 9.071 3.051 4.694 1.00 0.00 C ATOM 710 O SER A 45 8.579 4.153 4.554 1.00 0.00 O ATOM 711 CB SER A 45 8.320 1.303 6.282 1.00 0.00 C ATOM 712 OG SER A 45 8.005 2.433 7.082 1.00 0.00 O ATOM 0 H SER A 45 8.929 -0.125 4.349 1.00 0.00 H new ATOM 0 HA SER A 45 7.173 2.071 4.600 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.629 0.480 6.465 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.322 0.931 6.495 1.00 0.00 H new ATOM 0 HG SER A 45 8.052 2.187 8.029 1.00 0.00 H new ATOM 718 N GLU A 46 10.352 2.844 4.733 1.00 0.00 N ATOM 719 CA GLU A 46 11.266 3.988 4.600 1.00 0.00 C ATOM 720 C GLU A 46 11.113 4.611 3.216 1.00 0.00 C ATOM 721 O GLU A 46 11.466 5.756 3.004 1.00 0.00 O ATOM 722 CB GLU A 46 12.710 3.474 4.782 1.00 0.00 C ATOM 723 CG GLU A 46 13.683 4.652 4.724 1.00 0.00 C ATOM 724 CD GLU A 46 15.074 4.188 5.173 1.00 0.00 C ATOM 725 OE1 GLU A 46 15.576 3.279 4.529 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.557 4.768 6.131 1.00 0.00 O ATOM 0 H GLU A 46 10.798 1.934 4.851 1.00 0.00 H new ATOM 0 HA GLU A 46 11.036 4.743 5.351 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.805 2.957 5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.951 2.751 4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.730 5.049 3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.332 5.459 5.367 1.00 0.00 H new ATOM 733 N ARG A 47 10.561 3.829 2.300 1.00 0.00 N ATOM 734 CA ARG A 47 10.351 4.310 0.901 1.00 0.00 C ATOM 735 C ARG A 47 8.941 4.901 0.720 1.00 0.00 C ATOM 736 O ARG A 47 8.625 5.440 -0.326 1.00 0.00 O ATOM 737 CB ARG A 47 10.516 3.096 -0.051 1.00 0.00 C ATOM 738 CG ARG A 47 10.935 3.589 -1.443 1.00 0.00 C ATOM 739 CD ARG A 47 11.248 2.384 -2.333 1.00 0.00 C ATOM 740 NE ARG A 47 11.297 2.836 -3.749 1.00 0.00 N ATOM 741 CZ ARG A 47 11.529 1.970 -4.695 1.00 0.00 C ATOM 742 NH1 ARG A 47 11.708 0.717 -4.378 1.00 0.00 N ATOM 743 NH2 ARG A 47 11.583 2.386 -5.931 1.00 0.00 N ATOM 0 H ARG A 47 10.249 2.874 2.474 1.00 0.00 H new ATOM 0 HA ARG A 47 11.077 5.092 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.265 2.410 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.580 2.542 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.137 4.185 -1.886 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.810 4.235 -1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.201 1.939 -2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.486 1.614 -2.208 1.00 0.00 H new ATOM 0 HE ARG A 47 11.150 3.819 -3.979 1.00 0.00 H new ATOM 0 HH11 ARG A 47 11.665 0.427 -3.401 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.890 0.028 -5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 47 11.445 3.374 -6.143 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.764 1.723 -6.685 1.00 0.00 H new ATOM 757 N TRP A 48 8.126 4.764 1.753 1.00 0.00 N ATOM 758 CA TRP A 48 6.717 5.294 1.717 1.00 0.00 C ATOM 759 C TRP A 48 6.597 6.541 2.594 1.00 0.00 C ATOM 760 O TRP A 48 6.211 7.596 2.127 1.00 0.00 O ATOM 761 CB TRP A 48 5.827 4.161 2.266 1.00 0.00 C ATOM 762 CG TRP A 48 4.531 4.699 2.872 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.377 4.924 4.154 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.405 4.848 2.223 1.00 0.00 C ATOM 765 NE1 TRP A 48 3.065 5.199 4.272 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.377 5.171 3.080 1.00 0.00 C ATOM 767 CE3 TRP A 48 3.158 4.733 0.873 1.00 0.00 C ATOM 768 CZ2 TRP A 48 1.105 5.363 2.598 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.878 4.935 0.390 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.856 5.248 1.258 1.00 0.00 C ATOM 0 H TRP A 48 8.383 4.303 2.626 1.00 0.00 H new ATOM 0 HA TRP A 48 6.421 5.581 0.708 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.590 3.463 1.463 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.377 3.601 3.023 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.126 4.895 4.932 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.620 5.409 5.165 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.961 4.486 0.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.301 5.605 3.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.680 4.847 -0.668 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.144 5.403 0.880 1.00 0.00 H new ATOM 781 N LYS A 49 6.907 6.371 3.848 1.00 0.00 N ATOM 782 CA LYS A 49 6.831 7.524 4.812 1.00 0.00 C ATOM 783 C LYS A 49 7.536 8.751 4.230 1.00 0.00 C ATOM 784 O LYS A 49 7.321 9.870 4.654 1.00 0.00 O ATOM 785 CB LYS A 49 7.577 7.127 6.114 1.00 0.00 C ATOM 786 CG LYS A 49 6.750 6.098 6.902 1.00 0.00 C ATOM 787 CD LYS A 49 7.250 6.046 8.366 1.00 0.00 C ATOM 788 CE LYS A 49 8.689 5.491 8.413 1.00 0.00 C ATOM 789 NZ LYS A 49 9.681 6.583 8.206 1.00 0.00 N ATOM 0 H LYS A 49 7.211 5.487 4.255 1.00 0.00 H new ATOM 0 HA LYS A 49 5.784 7.756 5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.554 6.710 5.870 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.752 8.011 6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.694 6.368 6.876 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.839 5.114 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.222 7.044 8.804 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.589 5.417 8.962 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.867 5.009 9.374 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.815 4.728 7.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 10.147 6.459 7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 9.195 7.502 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 10.395 6.552 8.962 1.00 0.00 H new ATOM 803 N THR A 50 8.355 8.496 3.261 1.00 0.00 N ATOM 804 CA THR A 50 9.113 9.575 2.599 1.00 0.00 C ATOM 805 C THR A 50 8.245 10.429 1.691 1.00 0.00 C ATOM 806 O THR A 50 8.336 11.641 1.700 1.00 0.00 O ATOM 807 CB THR A 50 10.170 8.910 1.732 1.00 0.00 C ATOM 808 OG1 THR A 50 10.697 9.941 0.919 1.00 0.00 O ATOM 809 CG2 THR A 50 9.509 7.934 0.742 1.00 0.00 C ATOM 0 H THR A 50 8.534 7.562 2.892 1.00 0.00 H new ATOM 0 HA THR A 50 9.530 10.224 3.369 1.00 0.00 H new ATOM 0 HB THR A 50 10.898 8.395 2.359 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.391 9.573 0.333 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.277 7.464 0.127 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.967 7.167 1.295 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.815 8.479 0.102 1.00 0.00 H new ATOM 817 N MET A 51 7.440 9.779 0.915 1.00 0.00 N ATOM 818 CA MET A 51 6.556 10.522 -0.011 1.00 0.00 C ATOM 819 C MET A 51 5.683 11.530 0.714 1.00 0.00 C ATOM 820 O MET A 51 5.676 11.593 1.930 1.00 0.00 O ATOM 821 CB MET A 51 5.660 9.511 -0.731 1.00 0.00 C ATOM 822 CG MET A 51 6.533 8.396 -1.317 1.00 0.00 C ATOM 823 SD MET A 51 5.780 7.308 -2.552 1.00 0.00 S ATOM 824 CE MET A 51 4.391 6.745 -1.540 1.00 0.00 C ATOM 0 H MET A 51 7.354 8.763 0.880 1.00 0.00 H new ATOM 0 HA MET A 51 7.181 11.075 -0.713 1.00 0.00 H new ATOM 0 HB2 MET A 51 4.932 9.093 -0.037 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.098 10.004 -1.524 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.412 8.858 -1.767 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.885 7.776 -0.493 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.927 5.877 -2.009 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.751 6.473 -0.548 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.657 7.546 -1.452 1.00 0.00 H new ATOM 834 N SER A 52 4.951 12.304 -0.070 1.00 0.00 N ATOM 835 CA SER A 52 4.044 13.344 0.506 1.00 0.00 C ATOM 836 C SER A 52 2.622 12.828 0.539 1.00 0.00 C ATOM 837 O SER A 52 2.308 11.845 -0.103 1.00 0.00 O ATOM 838 CB SER A 52 4.096 14.577 -0.412 1.00 0.00 C ATOM 839 OG SER A 52 3.929 14.043 -1.716 1.00 0.00 O ATOM 0 H SER A 52 4.949 12.253 -1.089 1.00 0.00 H new ATOM 0 HA SER A 52 4.360 13.592 1.519 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.307 15.289 -0.169 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.044 15.106 -0.316 1.00 0.00 H new ATOM 0 HG SER A 52 3.948 14.770 -2.372 1.00 0.00 H new ATOM 845 N ALA A 53 1.781 13.485 1.284 1.00 0.00 N ATOM 846 CA ALA A 53 0.387 13.023 1.350 1.00 0.00 C ATOM 847 C ALA A 53 -0.223 12.985 -0.041 1.00 0.00 C ATOM 848 O ALA A 53 -1.182 12.282 -0.285 1.00 0.00 O ATOM 849 CB ALA A 53 -0.412 13.983 2.222 1.00 0.00 C ATOM 0 H ALA A 53 2.002 14.311 1.840 1.00 0.00 H new ATOM 0 HA ALA A 53 0.363 12.019 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.448 13.648 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.016 14.006 3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.376 14.983 1.790 1.00 0.00 H new ATOM 855 N LYS A 54 0.347 13.750 -0.936 1.00 0.00 N ATOM 856 CA LYS A 54 -0.186 13.768 -2.315 1.00 0.00 C ATOM 857 C LYS A 54 -0.106 12.379 -2.928 1.00 0.00 C ATOM 858 O LYS A 54 -1.109 11.811 -3.326 1.00 0.00 O ATOM 859 CB LYS A 54 0.671 14.725 -3.164 1.00 0.00 C ATOM 860 CG LYS A 54 0.511 16.167 -2.638 1.00 0.00 C ATOM 861 CD LYS A 54 1.685 17.046 -3.122 1.00 0.00 C ATOM 862 CE LYS A 54 1.499 17.391 -4.606 1.00 0.00 C ATOM 863 NZ LYS A 54 0.278 18.223 -4.801 1.00 0.00 N ATOM 0 H LYS A 54 1.151 14.355 -0.767 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.226 14.094 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.718 14.426 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.366 14.672 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.433 16.586 -2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.476 16.162 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.735 17.960 -2.530 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.629 16.520 -2.977 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.374 17.928 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.419 16.475 -5.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.385 18.800 -5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.552 17.604 -4.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.148 18.846 -3.979 1.00 0.00 H new ATOM 877 N GLU A 55 1.088 11.842 -2.987 1.00 0.00 N ATOM 878 CA GLU A 55 1.234 10.494 -3.570 1.00 0.00 C ATOM 879 C GLU A 55 0.569 9.463 -2.681 1.00 0.00 C ATOM 880 O GLU A 55 -0.084 8.553 -3.160 1.00 0.00 O ATOM 881 CB GLU A 55 2.725 10.164 -3.672 1.00 0.00 C ATOM 882 CG GLU A 55 3.438 11.276 -4.445 1.00 0.00 C ATOM 883 CD GLU A 55 4.825 10.785 -4.869 1.00 0.00 C ATOM 884 OE1 GLU A 55 4.860 10.010 -5.811 1.00 0.00 O ATOM 885 OE2 GLU A 55 5.770 11.214 -4.229 1.00 0.00 O ATOM 0 H GLU A 55 1.949 12.279 -2.659 1.00 0.00 H new ATOM 0 HA GLU A 55 0.765 10.475 -4.554 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.156 10.064 -2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.864 9.208 -4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.855 11.557 -5.322 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.529 12.167 -3.823 1.00 0.00 H new ATOM 892 N LYS A 56 0.732 9.621 -1.394 1.00 0.00 N ATOM 893 CA LYS A 56 0.111 8.650 -0.478 1.00 0.00 C ATOM 894 C LYS A 56 -1.386 8.875 -0.490 1.00 0.00 C ATOM 895 O LYS A 56 -2.147 8.123 0.089 1.00 0.00 O ATOM 896 CB LYS A 56 0.672 8.870 0.939 1.00 0.00 C ATOM 897 CG LYS A 56 2.230 8.798 0.885 1.00 0.00 C ATOM 898 CD LYS A 56 2.867 9.507 2.125 1.00 0.00 C ATOM 899 CE LYS A 56 3.118 8.496 3.256 1.00 0.00 C ATOM 900 NZ LYS A 56 1.832 8.055 3.866 1.00 0.00 N ATOM 0 H LYS A 56 1.262 10.372 -0.952 1.00 0.00 H new ATOM 0 HA LYS A 56 0.329 7.628 -0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.353 9.838 1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.283 8.113 1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.549 7.756 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.588 9.268 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.806 9.980 1.838 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.206 10.299 2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.655 7.632 2.865 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.752 8.947 4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.939 7.998 4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.084 8.739 3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.573 7.119 3.493 1.00 0.00 H new ATOM 914 N GLY A 57 -1.776 9.928 -1.170 1.00 0.00 N ATOM 915 CA GLY A 57 -3.218 10.264 -1.266 1.00 0.00 C ATOM 916 C GLY A 57 -3.854 9.390 -2.348 1.00 0.00 C ATOM 917 O GLY A 57 -5.008 9.022 -2.266 1.00 0.00 O ATOM 0 H GLY A 57 -1.150 10.566 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.710 10.097 -0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.345 11.319 -1.509 1.00 0.00 H new ATOM 921 N LYS A 58 -3.071 9.091 -3.349 1.00 0.00 N ATOM 922 CA LYS A 58 -3.567 8.254 -4.456 1.00 0.00 C ATOM 923 C LYS A 58 -3.583 6.786 -4.001 1.00 0.00 C ATOM 924 O LYS A 58 -4.372 5.980 -4.463 1.00 0.00 O ATOM 925 CB LYS A 58 -2.583 8.498 -5.651 1.00 0.00 C ATOM 926 CG LYS A 58 -2.387 7.235 -6.530 1.00 0.00 C ATOM 927 CD LYS A 58 -1.221 6.374 -5.976 1.00 0.00 C ATOM 928 CE LYS A 58 0.119 6.904 -6.515 1.00 0.00 C ATOM 929 NZ LYS A 58 0.360 6.406 -7.898 1.00 0.00 N ATOM 0 H LYS A 58 -2.102 9.398 -3.440 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.584 8.501 -4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.963 9.311 -6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.617 8.819 -5.262 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.306 6.649 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.176 7.528 -7.559 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.222 6.402 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.355 5.333 -6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.114 7.994 -6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.931 6.587 -5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.269 6.773 -8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.386 5.366 -7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.406 6.730 -8.522 1.00 0.00 H new ATOM 943 N PHE A 59 -2.744 6.497 -3.053 1.00 0.00 N ATOM 944 CA PHE A 59 -2.663 5.112 -2.527 1.00 0.00 C ATOM 945 C PHE A 59 -3.772 4.940 -1.528 1.00 0.00 C ATOM 946 O PHE A 59 -4.254 3.851 -1.290 1.00 0.00 O ATOM 947 CB PHE A 59 -1.299 4.920 -1.814 1.00 0.00 C ATOM 948 CG PHE A 59 -0.225 4.531 -2.839 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.298 3.322 -3.503 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.846 5.373 -3.097 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.682 2.961 -4.404 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.821 5.011 -3.996 1.00 0.00 C ATOM 953 CZ PHE A 59 1.739 3.805 -4.651 1.00 0.00 C ATOM 0 H PHE A 59 -2.107 7.164 -2.617 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.754 4.384 -3.333 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.012 5.840 -1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.383 4.146 -1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.127 2.656 -3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.915 6.322 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.619 2.013 -4.917 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.652 5.674 -4.188 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.504 3.521 -5.359 1.00 0.00 H new ATOM 963 N GLU A 60 -4.156 6.049 -0.955 1.00 0.00 N ATOM 964 CA GLU A 60 -5.233 6.024 0.039 1.00 0.00 C ATOM 965 C GLU A 60 -6.513 5.730 -0.690 1.00 0.00 C ATOM 966 O GLU A 60 -7.420 5.134 -0.159 1.00 0.00 O ATOM 967 CB GLU A 60 -5.308 7.440 0.691 1.00 0.00 C ATOM 968 CG GLU A 60 -4.642 7.434 2.081 1.00 0.00 C ATOM 969 CD GLU A 60 -5.528 6.686 3.090 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.490 6.087 2.637 1.00 0.00 O ATOM 971 OE2 GLU A 60 -5.189 6.757 4.261 1.00 0.00 O ATOM 0 H GLU A 60 -3.759 6.970 -1.143 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.062 5.272 0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.814 8.169 0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.349 7.750 0.782 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.664 6.957 2.022 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.478 8.457 2.418 1.00 0.00 H new ATOM 978 N ASP A 61 -6.548 6.151 -1.915 1.00 0.00 N ATOM 979 CA ASP A 61 -7.752 5.916 -2.720 1.00 0.00 C ATOM 980 C ASP A 61 -7.917 4.436 -2.970 1.00 0.00 C ATOM 981 O ASP A 61 -9.008 3.911 -2.900 1.00 0.00 O ATOM 982 CB ASP A 61 -7.583 6.646 -4.055 1.00 0.00 C ATOM 983 CG ASP A 61 -8.927 6.705 -4.779 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.454 5.635 -5.030 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.350 7.818 -5.043 1.00 0.00 O ATOM 0 H ASP A 61 -5.792 6.647 -2.388 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.634 6.284 -2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.205 7.654 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.848 6.130 -4.673 1.00 0.00 H new ATOM 990 N MET A 62 -6.834 3.777 -3.274 1.00 0.00 N ATOM 991 CA MET A 62 -6.934 2.334 -3.525 1.00 0.00 C ATOM 992 C MET A 62 -7.292 1.624 -2.238 1.00 0.00 C ATOM 993 O MET A 62 -8.222 0.850 -2.197 1.00 0.00 O ATOM 994 CB MET A 62 -5.572 1.809 -4.035 1.00 0.00 C ATOM 995 CG MET A 62 -5.319 2.307 -5.476 1.00 0.00 C ATOM 996 SD MET A 62 -4.134 1.373 -6.480 1.00 0.00 S ATOM 997 CE MET A 62 -2.657 1.728 -5.497 1.00 0.00 C ATOM 0 H MET A 62 -5.900 4.179 -3.356 1.00 0.00 H new ATOM 0 HA MET A 62 -7.704 2.146 -4.273 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.772 2.151 -3.378 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.561 0.719 -4.011 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.273 2.317 -6.002 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.975 3.340 -5.421 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.807 1.181 -5.906 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.449 2.798 -5.526 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.824 1.419 -4.465 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.546 1.891 -1.204 1.00 0.00 N ATOM 1008 CA ALA A 63 -6.850 1.230 0.080 1.00 0.00 C ATOM 1009 C ALA A 63 -8.280 1.561 0.499 1.00 0.00 C ATOM 1010 O ALA A 63 -8.914 0.801 1.205 1.00 0.00 O ATOM 1011 CB ALA A 63 -5.869 1.750 1.151 1.00 0.00 C ATOM 0 H ALA A 63 -5.751 2.530 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.748 0.150 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.083 1.269 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -4.847 1.520 0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -5.983 2.829 1.255 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.760 2.701 0.048 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.143 3.114 0.400 1.00 0.00 C ATOM 1019 C LYS A 64 -11.148 2.420 -0.504 1.00 0.00 C ATOM 1020 O LYS A 64 -12.261 2.129 -0.100 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.253 4.644 0.207 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.714 5.086 0.362 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.765 6.617 0.459 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.185 7.053 0.820 1.00 0.00 C ATOM 1025 NZ LYS A 64 -14.155 6.576 -0.205 1.00 0.00 N ATOM 0 H LYS A 64 -8.249 3.354 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.357 2.839 1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.629 5.157 0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.882 4.922 -0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.303 4.743 -0.488 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.150 4.637 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.061 6.969 1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.465 7.063 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.456 6.655 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.230 8.140 0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.062 7.070 -0.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.781 6.773 -1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.300 5.552 -0.095 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.741 2.154 -1.713 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.649 1.485 -2.645 1.00 0.00 C ATOM 1041 C ALA A 65 -11.838 0.058 -2.232 1.00 0.00 C ATOM 1042 O ALA A 65 -12.939 -0.446 -2.210 1.00 0.00 O ATOM 1043 CB ALA A 65 -11.033 1.528 -4.051 1.00 0.00 C ATOM 0 H ALA A 65 -9.817 2.376 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.615 1.990 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.700 1.032 -4.756 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.891 2.565 -4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -10.070 1.017 -4.042 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.763 -0.566 -1.901 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.844 -1.967 -1.482 1.00 0.00 C ATOM 1051 C ASP A 66 -11.696 -2.081 -0.230 1.00 0.00 C ATOM 1052 O ASP A 66 -12.458 -3.018 -0.084 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.419 -2.473 -1.186 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.396 -3.999 -1.253 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.428 -4.571 -0.940 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.350 -4.508 -1.614 1.00 0.00 O ATOM 0 H ASP A 66 -9.826 -0.162 -1.903 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.297 -2.565 -2.272 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.716 -2.056 -1.908 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.100 -2.137 -0.199 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.538 -1.126 0.666 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.326 -1.157 1.908 1.00 0.00 C ATOM 1063 C LYS A 67 -13.805 -1.301 1.584 1.00 0.00 C ATOM 1064 O LYS A 67 -14.532 -1.977 2.282 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.105 0.165 2.657 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.714 0.061 4.059 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.650 1.434 4.738 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.526 1.413 5.994 1.00 0.00 C ATOM 1069 NZ LYS A 67 -14.962 1.261 5.624 1.00 0.00 N ATOM 0 H LYS A 67 -10.896 -0.338 0.575 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.011 -2.003 2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.039 0.383 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.564 0.988 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.748 -0.279 3.995 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.172 -0.677 4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.620 1.675 5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -12.994 2.209 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -13.222 0.592 6.643 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -13.385 2.335 6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -15.558 1.674 6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -15.143 1.752 4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -15.188 0.251 5.519 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.231 -0.651 0.522 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.658 -0.746 0.147 1.00 0.00 C ATOM 1085 C ALA A 68 -15.965 -2.110 -0.453 1.00 0.00 C ATOM 1086 O ALA A 68 -17.048 -2.634 -0.290 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.970 0.343 -0.895 1.00 0.00 C ATOM 0 H ALA A 68 -13.652 -0.070 -0.085 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.270 -0.610 1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -17.020 0.284 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.765 1.325 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.346 0.193 -1.776 1.00 0.00 H new ATOM 1093 N ARG A 69 -15.007 -2.658 -1.136 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.226 -3.992 -1.751 1.00 0.00 C ATOM 1095 C ARG A 69 -15.180 -5.064 -0.679 1.00 0.00 C ATOM 1096 O ARG A 69 -15.592 -6.187 -0.895 1.00 0.00 O ATOM 1097 CB ARG A 69 -14.091 -4.271 -2.759 1.00 0.00 C ATOM 1098 CG ARG A 69 -14.152 -3.252 -3.909 1.00 0.00 C ATOM 1099 CD ARG A 69 -15.493 -3.376 -4.659 1.00 0.00 C ATOM 1100 NE ARG A 69 -16.443 -2.379 -4.096 1.00 0.00 N ATOM 1101 CZ ARG A 69 -17.510 -2.052 -4.777 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -17.713 -2.615 -5.938 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -18.334 -1.174 -4.278 1.00 0.00 N ATOM 0 H ARG A 69 -14.088 -2.245 -1.295 1.00 0.00 H new ATOM 0 HA ARG A 69 -16.196 -4.003 -2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -13.125 -4.210 -2.258 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -14.183 -5.283 -3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -14.039 -2.242 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.324 -3.420 -4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -15.348 -3.201 -5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.895 -4.384 -4.553 1.00 0.00 H new ATOM 0 HE ARG A 69 -16.263 -1.954 -3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -17.045 -3.296 -6.298 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -18.540 -2.373 -6.484 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -18.142 -0.753 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -19.171 -0.908 -4.797 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.680 -4.674 0.467 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.566 -5.617 1.614 1.00 0.00 C ATOM 1119 C TYR A 70 -15.796 -5.568 2.531 1.00 0.00 C ATOM 1120 O TYR A 70 -16.377 -6.583 2.839 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.334 -5.175 2.425 1.00 0.00 C ATOM 1122 CG TYR A 70 -12.845 -6.321 3.314 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -13.540 -6.671 4.451 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -11.674 -6.985 3.016 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -13.065 -7.665 5.279 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -11.199 -7.975 3.846 1.00 0.00 C ATOM 1127 CZ TYR A 70 -11.891 -8.325 4.984 1.00 0.00 C ATOM 1128 OH TYR A 70 -11.419 -9.321 5.813 1.00 0.00 O ATOM 0 H TYR A 70 -14.343 -3.730 0.655 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.483 -6.636 1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.537 -4.865 1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.586 -4.311 3.040 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -14.462 -6.164 4.695 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.124 -6.726 2.123 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -13.618 -7.930 6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -10.276 -8.481 3.603 1.00 0.00 H new ATOM 0 HH TYR A 70 -10.581 -9.678 5.452 1.00 0.00 H new