USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 SER OG : rot -140:sc= 0.115 USER MOD Set 1.2: A 54 LYS NZ :NH3+ -159:sc= -0.0935 (180deg=-1.01) USER MOD Set 2.1: A 26 HIS : no HE2:sc= -11.3! C(o=-16!,f=-19!) USER MOD Set 2.2: A 30 HIS : no HD1:sc= -4.46 K(o=-16,f=-16) USER MOD Set 3.1: A 22 SER OG : rot -136:sc= 0.0608 USER MOD Set 3.2: A 44 CYS SG : rot 107:sc= -6.35! USER MOD Set 4.1: A 12 MET CE :methyl 155:sc= -1.05 (180deg=-2.35) USER MOD Set 4.2: A 20 GLN : amide:sc= 0 K(o=-1.1,f=-2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.106 USER MOD Single : A 14 SER OG : rot 110:sc= -0.796 USER MOD Single : A 15 TYR OH : rot 172:sc= -1.62 USER MOD Single : A 21 THR OG1 : rot 107:sc= 1.27 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -0.427 (180deg=-1.09) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00678) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0558 USER MOD Single : A 36 ASN :FLIP amide:sc= 0.00743 F(o=-0.89,f=0.0074) USER MOD Single : A 38 SER OG : rot 84:sc= 0.794 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 168:sc=-0.000775 (180deg=-0.18) 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 -163:sc= -0.542 (180deg=-1.29) USER MOD Single : A 56 LYS NZ :NH3+ -137:sc= 1 (180deg=-1.51) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 MET CE :methyl 178:sc= -0.321 (180deg=-0.327) USER MOD Single : A 64 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0396) USER MOD Single : A 67 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.469) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -9.009 -5.728 3.387 1.00 0.00 N ATOM 155 CA LYS A 11 -9.024 -4.312 3.835 1.00 0.00 C ATOM 156 C LYS A 11 -7.603 -3.806 4.160 1.00 0.00 C ATOM 157 O LYS A 11 -7.305 -3.439 5.283 1.00 0.00 O ATOM 158 CB LYS A 11 -9.918 -4.221 5.093 1.00 0.00 C ATOM 159 CG LYS A 11 -10.321 -2.768 5.311 1.00 0.00 C ATOM 160 CD LYS A 11 -10.883 -2.602 6.729 1.00 0.00 C ATOM 161 CE LYS A 11 -12.132 -3.482 6.889 1.00 0.00 C ATOM 162 NZ LYS A 11 -12.968 -2.997 8.026 1.00 0.00 N ATOM 0 HA LYS A 11 -9.415 -3.684 3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.805 -4.843 4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.382 -4.598 5.964 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.459 -2.115 5.171 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.068 -2.472 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.130 -2.883 7.466 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.135 -1.557 6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.715 -3.467 5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.836 -4.517 7.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.809 -3.602 8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.413 -3.034 8.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.265 -2.017 7.845 1.00 0.00 H new ATOM 176 N MET A 12 -6.758 -3.786 3.157 1.00 0.00 N ATOM 177 CA MET A 12 -5.362 -3.314 3.373 1.00 0.00 C ATOM 178 C MET A 12 -5.311 -1.792 3.556 1.00 0.00 C ATOM 179 O MET A 12 -6.212 -1.084 3.146 1.00 0.00 O ATOM 180 CB MET A 12 -4.528 -3.701 2.112 1.00 0.00 C ATOM 181 CG MET A 12 -3.821 -5.039 2.350 1.00 0.00 C ATOM 182 SD MET A 12 -2.970 -5.788 0.940 1.00 0.00 S ATOM 183 CE MET A 12 -2.223 -4.272 0.298 1.00 0.00 C ATOM 0 H MET A 12 -6.977 -4.076 2.204 1.00 0.00 H new ATOM 0 HA MET A 12 -4.962 -3.777 4.275 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.180 -3.773 1.241 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.794 -2.924 1.897 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.092 -4.899 3.148 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.561 -5.751 2.715 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.329 -4.521 -0.274 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.936 -3.760 -0.348 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.953 -3.620 1.128 1.00 0.00 H new ATOM 193 N SER A 13 -4.239 -1.331 4.167 1.00 0.00 N ATOM 194 CA SER A 13 -4.076 0.133 4.398 1.00 0.00 C ATOM 195 C SER A 13 -3.428 0.782 3.182 1.00 0.00 C ATOM 196 O SER A 13 -3.010 0.103 2.270 1.00 0.00 O ATOM 197 CB SER A 13 -3.152 0.331 5.612 1.00 0.00 C ATOM 198 OG SER A 13 -3.305 1.704 5.942 1.00 0.00 O ATOM 0 H SER A 13 -3.474 -1.911 4.513 1.00 0.00 H new ATOM 0 HA SER A 13 -5.051 0.587 4.573 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.441 -0.313 6.442 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.117 0.092 5.368 1.00 0.00 H new ATOM 0 HG SER A 13 -2.745 1.919 6.717 1.00 0.00 H new ATOM 204 N SER A 14 -3.338 2.079 3.192 1.00 0.00 N ATOM 205 CA SER A 14 -2.718 2.766 2.039 1.00 0.00 C ATOM 206 C SER A 14 -1.249 2.424 1.930 1.00 0.00 C ATOM 207 O SER A 14 -0.705 2.347 0.846 1.00 0.00 O ATOM 208 CB SER A 14 -2.862 4.279 2.249 1.00 0.00 C ATOM 209 OG SER A 14 -4.133 4.418 2.868 1.00 0.00 O ATOM 0 H SER A 14 -3.665 2.686 3.944 1.00 0.00 H new ATOM 0 HA SER A 14 -3.215 2.446 1.123 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.065 4.673 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.817 4.820 1.304 1.00 0.00 H new ATOM 0 HG SER A 14 -4.014 4.689 3.802 1.00 0.00 H new ATOM 215 N TYR A 15 -0.631 2.225 3.052 1.00 0.00 N ATOM 216 CA TYR A 15 0.801 1.887 3.028 1.00 0.00 C ATOM 217 C TYR A 15 0.970 0.468 2.546 1.00 0.00 C ATOM 218 O TYR A 15 1.761 0.195 1.674 1.00 0.00 O ATOM 219 CB TYR A 15 1.373 2.009 4.463 1.00 0.00 C ATOM 220 CG TYR A 15 2.758 1.331 4.532 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.703 1.528 3.533 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.067 0.492 5.578 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.918 0.890 3.585 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.286 -0.145 5.625 1.00 0.00 C ATOM 225 CZ TYR A 15 5.216 0.049 4.628 1.00 0.00 C ATOM 226 OH TYR A 15 6.409 -0.615 4.660 1.00 0.00 O ATOM 0 H TYR A 15 -1.056 2.282 3.977 1.00 0.00 H new ATOM 0 HA TYR A 15 1.329 2.566 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.457 3.059 4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.693 1.543 5.176 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.480 2.189 2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.348 0.332 6.368 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.643 1.051 2.801 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.515 -0.802 6.451 1.00 0.00 H new ATOM 0 HH TYR A 15 6.510 -1.064 5.525 1.00 0.00 H new ATOM 236 N ALA A 16 0.233 -0.417 3.142 1.00 0.00 N ATOM 237 CA ALA A 16 0.334 -1.821 2.731 1.00 0.00 C ATOM 238 C ALA A 16 0.082 -1.940 1.242 1.00 0.00 C ATOM 239 O ALA A 16 0.557 -2.857 0.600 1.00 0.00 O ATOM 240 CB ALA A 16 -0.716 -2.632 3.484 1.00 0.00 C ATOM 0 H ALA A 16 -0.430 -0.223 3.892 1.00 0.00 H new ATOM 0 HA ALA A 16 1.332 -2.196 2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.650 -3.678 3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.540 -2.548 4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.709 -2.250 3.248 1.00 0.00 H new ATOM 246 N PHE A 17 -0.674 -1.006 0.707 1.00 0.00 N ATOM 247 CA PHE A 17 -0.958 -1.062 -0.743 1.00 0.00 C ATOM 248 C PHE A 17 0.309 -0.707 -1.497 1.00 0.00 C ATOM 249 O PHE A 17 0.578 -1.227 -2.563 1.00 0.00 O ATOM 250 CB PHE A 17 -2.093 -0.026 -1.064 1.00 0.00 C ATOM 251 CG PHE A 17 -3.356 -0.750 -1.569 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.490 -1.079 -2.905 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.396 -1.047 -0.698 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.640 -1.687 -3.364 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.543 -1.655 -1.163 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.665 -1.973 -2.492 1.00 0.00 C ATOM 0 H PHE A 17 -1.094 -0.225 1.211 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.284 -2.059 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.330 0.551 -0.170 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.746 0.681 -1.817 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.688 -0.858 -3.594 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.306 -0.800 0.350 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.736 -1.939 -4.410 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.348 -1.881 -0.479 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.565 -2.448 -2.854 1.00 0.00 H new ATOM 266 N PHE A 18 1.066 0.169 -0.917 1.00 0.00 N ATOM 267 CA PHE A 18 2.323 0.584 -1.565 1.00 0.00 C ATOM 268 C PHE A 18 3.371 -0.496 -1.357 1.00 0.00 C ATOM 269 O PHE A 18 4.360 -0.539 -2.063 1.00 0.00 O ATOM 270 CB PHE A 18 2.789 1.925 -0.934 1.00 0.00 C ATOM 271 CG PHE A 18 4.268 2.191 -1.244 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.262 1.587 -0.497 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.626 3.066 -2.256 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.591 1.856 -0.755 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.955 3.332 -2.511 1.00 0.00 C ATOM 276 CZ PHE A 18 6.934 2.729 -1.761 1.00 0.00 C ATOM 0 H PHE A 18 0.867 0.615 -0.021 1.00 0.00 H new ATOM 0 HA PHE A 18 2.174 0.725 -2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.180 2.743 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.639 1.895 0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.997 0.900 0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.860 3.543 -2.849 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.362 1.381 -0.167 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.226 4.016 -3.302 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.974 2.940 -1.961 1.00 0.00 H new ATOM 286 N VAL A 19 3.130 -1.369 -0.374 1.00 0.00 N ATOM 287 CA VAL A 19 4.103 -2.453 -0.113 1.00 0.00 C ATOM 288 C VAL A 19 3.866 -3.578 -1.053 1.00 0.00 C ATOM 289 O VAL A 19 4.787 -4.085 -1.609 1.00 0.00 O ATOM 290 CB VAL A 19 3.977 -2.984 1.341 1.00 0.00 C ATOM 291 CG1 VAL A 19 4.907 -4.212 1.510 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.428 -1.887 2.321 1.00 0.00 C ATOM 0 H VAL A 19 2.311 -1.358 0.234 1.00 0.00 H new ATOM 0 HA VAL A 19 5.104 -2.044 -0.254 1.00 0.00 H new ATOM 0 HB VAL A 19 2.943 -3.263 1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.826 -4.593 2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.612 -4.991 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.938 -3.917 1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.342 -2.255 3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.465 -1.621 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.797 -1.007 2.197 1.00 0.00 H new ATOM 302 N GLN A 20 2.630 -3.980 -1.220 1.00 0.00 N ATOM 303 CA GLN A 20 2.404 -5.094 -2.155 1.00 0.00 C ATOM 304 C GLN A 20 2.871 -4.663 -3.515 1.00 0.00 C ATOM 305 O GLN A 20 3.168 -5.474 -4.370 1.00 0.00 O ATOM 306 CB GLN A 20 0.904 -5.515 -2.184 1.00 0.00 C ATOM 307 CG GLN A 20 0.032 -4.456 -2.862 1.00 0.00 C ATOM 308 CD GLN A 20 -1.355 -5.048 -3.106 1.00 0.00 C ATOM 309 OE1 GLN A 20 -1.775 -5.977 -2.442 1.00 0.00 O ATOM 310 NE2 GLN A 20 -2.089 -4.553 -4.053 1.00 0.00 N ATOM 0 H GLN A 20 1.804 -3.594 -0.763 1.00 0.00 H new ATOM 0 HA GLN A 20 2.967 -5.968 -1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.802 -6.463 -2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.552 -5.678 -1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.041 -3.568 -2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.481 -4.144 -3.805 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.742 -3.774 -4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.013 -4.942 -4.238 1.00 0.00 H new ATOM 319 N THR A 21 2.932 -3.358 -3.685 1.00 0.00 N ATOM 320 CA THR A 21 3.381 -2.802 -4.973 1.00 0.00 C ATOM 321 C THR A 21 4.887 -2.796 -5.003 1.00 0.00 C ATOM 322 O THR A 21 5.492 -2.957 -6.045 1.00 0.00 O ATOM 323 CB THR A 21 2.859 -1.371 -5.094 1.00 0.00 C ATOM 324 OG1 THR A 21 1.451 -1.486 -5.093 1.00 0.00 O ATOM 325 CG2 THR A 21 3.192 -0.785 -6.466 1.00 0.00 C ATOM 0 H THR A 21 2.686 -2.667 -2.976 1.00 0.00 H new ATOM 0 HA THR A 21 3.004 -3.403 -5.801 1.00 0.00 H new ATOM 0 HB THR A 21 3.283 -0.755 -4.301 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.098 -1.178 -4.232 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.810 0.234 -6.529 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.273 -0.777 -6.606 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.730 -1.394 -7.243 1.00 0.00 H new ATOM 333 N SER A 22 5.472 -2.616 -3.841 1.00 0.00 N ATOM 334 CA SER A 22 6.956 -2.600 -3.760 1.00 0.00 C ATOM 335 C SER A 22 7.465 -4.026 -3.677 1.00 0.00 C ATOM 336 O SER A 22 8.598 -4.309 -3.986 1.00 0.00 O ATOM 337 CB SER A 22 7.360 -1.857 -2.476 1.00 0.00 C ATOM 338 OG SER A 22 8.779 -1.816 -2.531 1.00 0.00 O ATOM 0 H SER A 22 4.984 -2.481 -2.955 1.00 0.00 H new ATOM 0 HA SER A 22 7.376 -2.109 -4.637 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.933 -0.855 -2.445 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.011 -2.380 -1.586 1.00 0.00 H new ATOM 0 HG SER A 22 9.147 -2.040 -1.651 1.00 0.00 H new ATOM 344 N ARG A 23 6.575 -4.895 -3.278 1.00 0.00 N ATOM 345 CA ARG A 23 6.907 -6.339 -3.139 1.00 0.00 C ATOM 346 C ARG A 23 6.997 -7.009 -4.484 1.00 0.00 C ATOM 347 O ARG A 23 7.872 -7.812 -4.722 1.00 0.00 O ATOM 348 CB ARG A 23 5.778 -6.981 -2.326 1.00 0.00 C ATOM 349 CG ARG A 23 6.138 -8.420 -1.965 1.00 0.00 C ATOM 350 CD ARG A 23 5.237 -8.877 -0.803 1.00 0.00 C ATOM 351 NE ARG A 23 5.280 -10.365 -0.706 1.00 0.00 N ATOM 352 CZ ARG A 23 4.596 -11.086 -1.555 1.00 0.00 C ATOM 353 NH1 ARG A 23 3.888 -10.483 -2.473 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.636 -12.389 -1.455 1.00 0.00 N ATOM 0 H ARG A 23 5.612 -4.657 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 23 7.874 -6.453 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.601 -6.404 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.852 -6.964 -2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.001 -9.072 -2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.188 -8.487 -1.678 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.574 -8.430 0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.213 -8.541 -0.967 1.00 0.00 H new ATOM 0 HE ARG A 23 5.839 -10.817 0.018 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.875 -9.464 -2.519 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.349 -11.031 -3.143 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.195 -12.827 -0.723 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.108 -12.967 -2.109 1.00 0.00 H new ATOM 368 N GLU A 24 6.087 -6.685 -5.337 1.00 0.00 N ATOM 369 CA GLU A 24 6.111 -7.299 -6.679 1.00 0.00 C ATOM 370 C GLU A 24 7.296 -6.753 -7.444 1.00 0.00 C ATOM 371 O GLU A 24 7.808 -7.377 -8.353 1.00 0.00 O ATOM 372 CB GLU A 24 4.811 -6.924 -7.409 1.00 0.00 C ATOM 373 CG GLU A 24 3.661 -7.768 -6.843 1.00 0.00 C ATOM 374 CD GLU A 24 2.323 -7.140 -7.243 1.00 0.00 C ATOM 375 OE1 GLU A 24 2.172 -6.895 -8.428 1.00 0.00 O ATOM 376 OE2 GLU A 24 1.524 -6.946 -6.340 1.00 0.00 O ATOM 0 H GLU A 24 5.329 -6.024 -5.167 1.00 0.00 H new ATOM 0 HA GLU A 24 6.194 -8.383 -6.603 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.599 -5.863 -7.279 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.916 -7.100 -8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.724 -8.788 -7.222 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.738 -7.826 -5.757 1.00 0.00 H new ATOM 383 N GLU A 25 7.706 -5.576 -7.051 1.00 0.00 N ATOM 384 CA GLU A 25 8.851 -4.924 -7.703 1.00 0.00 C ATOM 385 C GLU A 25 10.153 -5.485 -7.150 1.00 0.00 C ATOM 386 O GLU A 25 11.150 -5.560 -7.839 1.00 0.00 O ATOM 387 CB GLU A 25 8.765 -3.417 -7.389 1.00 0.00 C ATOM 388 CG GLU A 25 7.767 -2.759 -8.343 1.00 0.00 C ATOM 389 CD GLU A 25 8.399 -2.635 -9.730 1.00 0.00 C ATOM 390 OE1 GLU A 25 9.379 -1.911 -9.815 1.00 0.00 O ATOM 391 OE2 GLU A 25 7.869 -3.270 -10.625 1.00 0.00 O ATOM 0 H GLU A 25 7.282 -5.041 -6.294 1.00 0.00 H new ATOM 0 HA GLU A 25 8.829 -5.100 -8.778 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.452 -3.266 -6.356 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.746 -2.955 -7.495 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.854 -3.352 -8.399 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.485 -1.774 -7.970 1.00 0.00 H new ATOM 398 N HIS A 26 10.104 -5.867 -5.905 1.00 0.00 N ATOM 399 CA HIS A 26 11.310 -6.434 -5.242 1.00 0.00 C ATOM 400 C HIS A 26 11.429 -7.912 -5.587 1.00 0.00 C ATOM 401 O HIS A 26 12.504 -8.459 -5.623 1.00 0.00 O ATOM 402 CB HIS A 26 11.116 -6.237 -3.705 1.00 0.00 C ATOM 403 CG HIS A 26 11.773 -7.358 -2.888 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.711 -7.194 -2.088 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.436 -8.692 -2.798 1.00 0.00 C ATOM 406 CE1 HIS A 26 13.005 -8.269 -1.492 1.00 0.00 C ATOM 407 NE2 HIS A 26 12.242 -9.293 -1.882 1.00 0.00 N ATOM 0 H HIS A 26 9.274 -5.810 -5.314 1.00 0.00 H new ATOM 0 HA HIS A 26 12.223 -5.940 -5.575 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.539 -5.277 -3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.051 -6.200 -3.477 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.184 -6.304 -1.932 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.657 -9.181 -3.364 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.786 -8.350 -0.750 1.00 0.00 H new ATOM 415 N LYS A 27 10.319 -8.523 -5.840 1.00 0.00 N ATOM 416 CA LYS A 27 10.350 -9.953 -6.184 1.00 0.00 C ATOM 417 C LYS A 27 11.092 -10.144 -7.505 1.00 0.00 C ATOM 418 O LYS A 27 11.430 -11.247 -7.886 1.00 0.00 O ATOM 419 CB LYS A 27 8.891 -10.427 -6.352 1.00 0.00 C ATOM 420 CG LYS A 27 8.862 -11.941 -6.611 1.00 0.00 C ATOM 421 CD LYS A 27 7.452 -12.473 -6.330 1.00 0.00 C ATOM 422 CE LYS A 27 6.452 -11.773 -7.260 1.00 0.00 C ATOM 423 NZ LYS A 27 6.988 -11.704 -8.650 1.00 0.00 N ATOM 0 H LYS A 27 9.394 -8.094 -5.823 1.00 0.00 H new ATOM 0 HA LYS A 27 10.856 -10.522 -5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.317 -10.191 -5.456 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.420 -9.898 -7.181 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.144 -12.151 -7.643 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.588 -12.445 -5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.419 -13.551 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.184 -12.295 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.505 -12.312 -7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.248 -10.767 -6.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.199 -11.636 -9.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.598 -10.867 -8.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.542 -12.561 -8.852 1.00 0.00 H new ATOM 437 N LYS A 28 11.347 -9.045 -8.161 1.00 0.00 N ATOM 438 CA LYS A 28 12.061 -9.100 -9.462 1.00 0.00 C ATOM 439 C LYS A 28 13.568 -9.320 -9.304 1.00 0.00 C ATOM 440 O LYS A 28 14.224 -9.720 -10.247 1.00 0.00 O ATOM 441 CB LYS A 28 11.833 -7.755 -10.176 1.00 0.00 C ATOM 442 CG LYS A 28 12.436 -7.812 -11.590 1.00 0.00 C ATOM 443 CD LYS A 28 11.840 -6.682 -12.445 1.00 0.00 C ATOM 444 CE LYS A 28 12.008 -5.346 -11.710 1.00 0.00 C ATOM 445 NZ LYS A 28 11.807 -4.208 -12.647 1.00 0.00 N ATOM 0 H LYS A 28 11.089 -8.109 -7.848 1.00 0.00 H new ATOM 0 HA LYS A 28 11.670 -9.944 -10.030 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.766 -7.539 -10.233 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.292 -6.947 -9.606 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.520 -7.711 -11.539 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.227 -8.779 -12.048 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.338 -6.642 -13.414 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.784 -6.874 -12.637 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.291 -5.282 -10.891 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.003 -5.290 -11.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.924 -3.311 -12.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.507 -4.262 -13.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.849 -4.254 -13.049 1.00 0.00 H new ATOM 459 N LYS A 29 14.103 -9.063 -8.126 1.00 0.00 N ATOM 460 CA LYS A 29 15.576 -9.271 -7.955 1.00 0.00 C ATOM 461 C LYS A 29 16.005 -9.346 -6.478 1.00 0.00 C ATOM 462 O LYS A 29 16.880 -8.622 -6.046 1.00 0.00 O ATOM 463 CB LYS A 29 16.315 -8.099 -8.656 1.00 0.00 C ATOM 464 CG LYS A 29 15.772 -6.742 -8.165 1.00 0.00 C ATOM 465 CD LYS A 29 16.242 -5.642 -9.127 1.00 0.00 C ATOM 466 CE LYS A 29 15.763 -4.272 -8.619 1.00 0.00 C ATOM 467 NZ LYS A 29 14.347 -4.034 -9.016 1.00 0.00 N ATOM 0 H LYS A 29 13.600 -8.730 -7.304 1.00 0.00 H new ATOM 0 HA LYS A 29 15.836 -10.231 -8.402 1.00 0.00 H new ATOM 0 HB2 LYS A 29 17.384 -8.163 -8.454 1.00 0.00 H new ATOM 0 HB3 LYS A 29 16.190 -8.177 -9.736 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.683 -6.765 -8.122 1.00 0.00 H new ATOM 0 HG3 LYS A 29 16.127 -6.537 -7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 29 17.329 -5.653 -9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 29 15.850 -5.828 -10.127 1.00 0.00 H new ATOM 0 HE2 LYS A 29 15.855 -4.228 -7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.398 -3.485 -9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.029 -3.120 -8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.275 -4.022 -10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.747 -4.794 -8.636 1.00 0.00 H new ATOM 481 N HIS A 30 15.379 -10.242 -5.742 1.00 0.00 N ATOM 482 CA HIS A 30 15.717 -10.407 -4.287 1.00 0.00 C ATOM 483 C HIS A 30 15.492 -11.882 -3.855 1.00 0.00 C ATOM 484 O HIS A 30 14.599 -12.181 -3.087 1.00 0.00 O ATOM 485 CB HIS A 30 14.778 -9.508 -3.436 1.00 0.00 C ATOM 486 CG HIS A 30 15.206 -8.032 -3.507 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.695 -7.392 -2.551 1.00 0.00 N ATOM 488 CD2 HIS A 30 15.107 -7.118 -4.541 1.00 0.00 C ATOM 489 CE1 HIS A 30 15.913 -6.185 -2.857 1.00 0.00 C ATOM 490 NE2 HIS A 30 15.573 -5.911 -4.116 1.00 0.00 N ATOM 0 H HIS A 30 14.649 -10.865 -6.087 1.00 0.00 H new ATOM 0 HA HIS A 30 16.759 -10.127 -4.135 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.753 -9.610 -3.792 1.00 0.00 H new ATOM 0 HB3 HIS A 30 14.791 -9.844 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.722 -7.328 -5.528 1.00 0.00 H new ATOM 0 HE1 HIS A 30 16.328 -5.458 -2.175 1.00 0.00 H new ATOM 0 HE2 HIS A 30 15.643 -5.031 -4.626 1.00 0.00 H new ATOM 498 N PRO A 31 16.311 -12.787 -4.382 1.00 0.00 N ATOM 499 CA PRO A 31 16.190 -14.208 -4.048 1.00 0.00 C ATOM 500 C PRO A 31 16.721 -14.502 -2.639 1.00 0.00 C ATOM 501 O PRO A 31 16.243 -15.391 -1.960 1.00 0.00 O ATOM 502 CB PRO A 31 17.076 -14.937 -5.111 1.00 0.00 C ATOM 503 CG PRO A 31 17.910 -13.830 -5.845 1.00 0.00 C ATOM 504 CD PRO A 31 17.369 -12.457 -5.358 1.00 0.00 C ATOM 0 HA PRO A 31 15.150 -14.534 -4.059 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.734 -15.663 -4.633 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.456 -15.487 -5.819 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.971 -13.930 -5.615 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.808 -13.923 -6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 31 18.158 -11.862 -4.898 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.972 -11.872 -6.188 1.00 0.00 H new ATOM 512 N ASP A 32 17.695 -13.744 -2.236 1.00 0.00 N ATOM 513 CA ASP A 32 18.282 -13.950 -0.882 1.00 0.00 C ATOM 514 C ASP A 32 17.404 -13.370 0.216 1.00 0.00 C ATOM 515 O ASP A 32 17.318 -13.917 1.296 1.00 0.00 O ATOM 516 CB ASP A 32 19.649 -13.244 -0.845 1.00 0.00 C ATOM 517 CG ASP A 32 19.503 -11.834 -1.414 1.00 0.00 C ATOM 518 OD1 ASP A 32 19.521 -11.737 -2.630 1.00 0.00 O ATOM 519 OD2 ASP A 32 19.381 -10.933 -0.602 1.00 0.00 O ATOM 0 H ASP A 32 18.112 -12.990 -2.782 1.00 0.00 H new ATOM 0 HA ASP A 32 18.373 -15.021 -0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 32 20.021 -13.199 0.179 1.00 0.00 H new ATOM 0 HB3 ASP A 32 20.379 -13.809 -1.425 1.00 0.00 H new ATOM 524 N ALA A 33 16.770 -12.280 -0.075 1.00 0.00 N ATOM 525 CA ALA A 33 15.894 -11.653 0.943 1.00 0.00 C ATOM 526 C ALA A 33 14.726 -12.567 1.308 1.00 0.00 C ATOM 527 O ALA A 33 14.366 -12.682 2.461 1.00 0.00 O ATOM 528 CB ALA A 33 15.343 -10.334 0.370 1.00 0.00 C ATOM 0 H ALA A 33 16.818 -11.795 -0.971 1.00 0.00 H new ATOM 0 HA ALA A 33 16.479 -11.472 1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 33 14.696 -9.859 1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 33 16.171 -9.667 0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.772 -10.541 -0.535 1.00 0.00 H new ATOM 534 N SER A 34 14.154 -13.187 0.312 1.00 0.00 N ATOM 535 CA SER A 34 13.009 -14.097 0.566 1.00 0.00 C ATOM 536 C SER A 34 11.877 -13.371 1.295 1.00 0.00 C ATOM 537 O SER A 34 10.896 -13.980 1.654 1.00 0.00 O ATOM 538 CB SER A 34 13.504 -15.271 1.435 1.00 0.00 C ATOM 539 OG SER A 34 14.843 -15.478 1.012 1.00 0.00 O ATOM 0 H SER A 34 14.432 -13.101 -0.665 1.00 0.00 H new ATOM 0 HA SER A 34 12.622 -14.455 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.455 -15.029 2.497 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.896 -16.163 1.283 1.00 0.00 H new ATOM 0 HG SER A 34 15.237 -16.216 1.522 1.00 0.00 H new ATOM 545 N VAL A 35 12.045 -12.077 1.482 1.00 0.00 N ATOM 546 CA VAL A 35 11.001 -11.268 2.182 1.00 0.00 C ATOM 547 C VAL A 35 10.546 -11.937 3.489 1.00 0.00 C ATOM 548 O VAL A 35 9.563 -12.656 3.526 1.00 0.00 O ATOM 549 CB VAL A 35 9.806 -11.117 1.228 1.00 0.00 C ATOM 550 CG1 VAL A 35 8.753 -10.198 1.854 1.00 0.00 C ATOM 551 CG2 VAL A 35 10.293 -10.487 -0.078 1.00 0.00 C ATOM 0 H VAL A 35 12.864 -11.551 1.177 1.00 0.00 H new ATOM 0 HA VAL A 35 11.417 -10.296 2.447 1.00 0.00 H new ATOM 0 HB VAL A 35 9.368 -12.097 1.039 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.909 -10.095 1.173 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.409 -10.627 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.191 -9.217 2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.453 -10.375 -0.763 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.725 -9.508 0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.048 -11.128 -0.532 1.00 0.00 H new ATOM 561 N ASN A 36 11.275 -11.672 4.545 1.00 0.00 N ATOM 562 CA ASN A 36 10.920 -12.269 5.862 1.00 0.00 C ATOM 563 C ASN A 36 9.805 -11.481 6.550 1.00 0.00 C ATOM 564 O ASN A 36 9.461 -11.756 7.681 1.00 0.00 O ATOM 565 CB ASN A 36 12.169 -12.219 6.754 1.00 0.00 C ATOM 566 CG ASN A 36 13.344 -12.863 6.016 1.00 0.00 C ATOM 567 OD1 ASN A 36 14.048 -12.137 5.192 1.00 0.00 O flip ATOM 568 ND2 ASN A 36 13.629 -14.032 6.183 1.00 0.00 N flip ATOM 0 H ASN A 36 12.098 -11.069 4.549 1.00 0.00 H new ATOM 0 HA ASN A 36 10.573 -13.290 5.705 1.00 0.00 H new ATOM 0 HB2 ASN A 36 12.407 -11.186 7.009 1.00 0.00 H new ATOM 0 HB3 ASN A 36 11.982 -12.743 7.691 1.00 0.00 H new ATOM 0 HD21 ASN A 36 13.081 -14.604 6.826 1.00 0.00 H new ATOM 0 HD22 ASN A 36 14.416 -14.442 5.680 1.00 0.00 H new ATOM 575 N PHE A 37 9.260 -10.515 5.843 1.00 0.00 N ATOM 576 CA PHE A 37 8.161 -9.688 6.431 1.00 0.00 C ATOM 577 C PHE A 37 8.569 -9.155 7.808 1.00 0.00 C ATOM 578 O PHE A 37 7.754 -8.942 8.689 1.00 0.00 O ATOM 579 CB PHE A 37 6.877 -10.560 6.517 1.00 0.00 C ATOM 580 CG PHE A 37 6.191 -10.521 5.151 1.00 0.00 C ATOM 581 CD1 PHE A 37 5.408 -9.434 4.795 1.00 0.00 C ATOM 582 CD2 PHE A 37 6.404 -11.525 4.226 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.857 -9.354 3.534 1.00 0.00 C ATOM 584 CE2 PHE A 37 5.851 -11.440 2.964 1.00 0.00 C ATOM 585 CZ PHE A 37 5.079 -10.355 2.619 1.00 0.00 C ATOM 0 H PHE A 37 9.529 -10.267 4.891 1.00 0.00 H new ATOM 0 HA PHE A 37 7.963 -8.823 5.797 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.129 -11.585 6.788 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.209 -10.181 7.290 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.229 -8.645 5.510 1.00 0.00 H new ATOM 0 HD2 PHE A 37 7.006 -12.381 4.492 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.249 -8.503 3.265 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.025 -12.227 2.246 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.648 -10.290 1.631 1.00 0.00 H new ATOM 595 N SER A 38 9.847 -8.948 7.939 1.00 0.00 N ATOM 596 CA SER A 38 10.422 -8.430 9.206 1.00 0.00 C ATOM 597 C SER A 38 11.643 -7.618 8.855 1.00 0.00 C ATOM 598 O SER A 38 12.319 -7.082 9.714 1.00 0.00 O ATOM 599 CB SER A 38 10.839 -9.616 10.090 1.00 0.00 C ATOM 600 OG SER A 38 9.690 -10.448 10.123 1.00 0.00 O ATOM 0 H SER A 38 10.532 -9.121 7.203 1.00 0.00 H new ATOM 0 HA SER A 38 9.695 -7.820 9.742 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.698 -10.141 9.673 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.121 -9.287 11.090 1.00 0.00 H new ATOM 0 HG SER A 38 9.677 -11.019 9.327 1.00 0.00 H new ATOM 606 N GLU A 39 11.888 -7.554 7.561 1.00 0.00 N ATOM 607 CA GLU A 39 13.048 -6.800 7.021 1.00 0.00 C ATOM 608 C GLU A 39 12.653 -6.120 5.719 1.00 0.00 C ATOM 609 O GLU A 39 13.267 -5.154 5.304 1.00 0.00 O ATOM 610 CB GLU A 39 14.182 -7.808 6.724 1.00 0.00 C ATOM 611 CG GLU A 39 14.910 -8.162 8.025 1.00 0.00 C ATOM 612 CD GLU A 39 15.680 -6.939 8.522 1.00 0.00 C ATOM 613 OE1 GLU A 39 16.488 -6.455 7.746 1.00 0.00 O ATOM 614 OE2 GLU A 39 15.417 -6.556 9.650 1.00 0.00 O ATOM 0 H GLU A 39 11.313 -8.007 6.850 1.00 0.00 H new ATOM 0 HA GLU A 39 13.372 -6.049 7.742 1.00 0.00 H new ATOM 0 HB2 GLU A 39 13.771 -8.709 6.269 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.884 -7.381 6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.193 -8.486 8.780 1.00 0.00 H new ATOM 0 HG3 GLU A 39 15.594 -8.994 7.857 1.00 0.00 H new ATOM 621 N PHE A 40 11.622 -6.646 5.098 1.00 0.00 N ATOM 622 CA PHE A 40 11.146 -6.071 3.820 1.00 0.00 C ATOM 623 C PHE A 40 10.253 -4.854 4.047 1.00 0.00 C ATOM 624 O PHE A 40 10.535 -3.795 3.545 1.00 0.00 O ATOM 625 CB PHE A 40 10.356 -7.131 3.073 1.00 0.00 C ATOM 626 CG PHE A 40 9.986 -6.554 1.722 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.976 -6.247 0.809 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.673 -6.259 1.418 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.661 -5.651 -0.378 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.358 -5.662 0.226 1.00 0.00 C ATOM 631 CZ PHE A 40 9.353 -5.354 -0.675 1.00 0.00 C ATOM 0 H PHE A 40 11.094 -7.453 5.432 1.00 0.00 H new ATOM 0 HA PHE A 40 12.014 -5.751 3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.949 -8.038 2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.461 -7.406 3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.006 -6.480 1.036 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.891 -6.500 2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.442 -5.412 -1.085 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.329 -5.433 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.105 -4.880 -1.613 1.00 0.00 H new ATOM 641 N SER A 41 9.147 -5.046 4.723 1.00 0.00 N ATOM 642 CA SER A 41 8.245 -3.894 4.979 1.00 0.00 C ATOM 643 C SER A 41 9.031 -2.776 5.629 1.00 0.00 C ATOM 644 O SER A 41 8.710 -1.631 5.480 1.00 0.00 O ATOM 645 CB SER A 41 7.121 -4.345 5.930 1.00 0.00 C ATOM 646 OG SER A 41 7.803 -4.987 6.998 1.00 0.00 O ATOM 0 H SER A 41 8.837 -5.941 5.102 1.00 0.00 H new ATOM 0 HA SER A 41 7.819 -3.540 4.040 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.535 -3.497 6.284 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.429 -5.025 5.434 1.00 0.00 H new ATOM 0 HG SER A 41 7.152 -5.306 7.657 1.00 0.00 H new ATOM 652 N LYS A 42 10.041 -3.124 6.362 1.00 0.00 N ATOM 653 CA LYS A 42 10.833 -2.068 7.005 1.00 0.00 C ATOM 654 C LYS A 42 11.436 -1.220 5.905 1.00 0.00 C ATOM 655 O LYS A 42 11.666 -0.038 6.060 1.00 0.00 O ATOM 656 CB LYS A 42 11.975 -2.715 7.826 1.00 0.00 C ATOM 657 CG LYS A 42 11.408 -3.794 8.769 1.00 0.00 C ATOM 658 CD LYS A 42 10.764 -3.127 9.988 1.00 0.00 C ATOM 659 CE LYS A 42 10.218 -4.210 10.914 1.00 0.00 C ATOM 660 NZ LYS A 42 9.864 -3.630 12.237 1.00 0.00 N ATOM 0 H LYS A 42 10.345 -4.081 6.539 1.00 0.00 H new ATOM 0 HA LYS A 42 10.211 -1.466 7.667 1.00 0.00 H new ATOM 0 HB2 LYS A 42 12.709 -3.159 7.154 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.494 -1.951 8.406 1.00 0.00 H new ATOM 0 HG2 LYS A 42 10.671 -4.400 8.242 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.204 -4.466 9.088 1.00 0.00 H new ATOM 0 HD2 LYS A 42 11.497 -2.516 10.514 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.961 -2.461 9.673 1.00 0.00 H new ATOM 0 HE2 LYS A 42 9.339 -4.672 10.465 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.961 -4.997 11.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.494 -4.379 12.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 10.711 -3.210 12.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.139 -2.895 12.111 1.00 0.00 H new ATOM 674 N LYS A 43 11.672 -1.875 4.804 1.00 0.00 N ATOM 675 CA LYS A 43 12.249 -1.208 3.638 1.00 0.00 C ATOM 676 C LYS A 43 11.186 -0.365 2.913 1.00 0.00 C ATOM 677 O LYS A 43 11.371 0.819 2.702 1.00 0.00 O ATOM 678 CB LYS A 43 12.768 -2.322 2.678 1.00 0.00 C ATOM 679 CG LYS A 43 14.062 -1.854 1.965 1.00 0.00 C ATOM 680 CD LYS A 43 15.300 -2.195 2.819 1.00 0.00 C ATOM 681 CE LYS A 43 16.554 -2.044 1.956 1.00 0.00 C ATOM 682 NZ LYS A 43 16.680 -0.647 1.459 1.00 0.00 N ATOM 0 H LYS A 43 11.479 -2.868 4.675 1.00 0.00 H new ATOM 0 HA LYS A 43 13.054 -0.542 3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.964 -3.235 3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 43 12.003 -2.561 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.142 -2.334 0.990 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.019 -0.779 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 43 15.355 -1.533 3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.226 -3.213 3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 43 17.437 -2.310 2.537 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.508 -2.733 1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.626 -0.508 1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 15.959 -0.472 0.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 16.542 0.016 2.248 1.00 0.00 H new ATOM 696 N CYS A 44 10.084 -0.994 2.543 1.00 0.00 N ATOM 697 CA CYS A 44 9.035 -0.237 1.847 1.00 0.00 C ATOM 698 C CYS A 44 8.565 0.918 2.709 1.00 0.00 C ATOM 699 O CYS A 44 8.208 1.970 2.216 1.00 0.00 O ATOM 700 CB CYS A 44 7.878 -1.182 1.570 1.00 0.00 C ATOM 701 SG CYS A 44 8.272 -2.756 0.767 1.00 0.00 S ATOM 0 H CYS A 44 9.887 -1.983 2.699 1.00 0.00 H new ATOM 0 HA CYS A 44 9.423 0.170 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.385 -1.400 2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.154 -0.657 0.947 1.00 0.00 H new ATOM 0 HG CYS A 44 8.183 -3.720 1.635 1.00 0.00 H new ATOM 707 N SER A 45 8.579 0.697 3.985 1.00 0.00 N ATOM 708 CA SER A 45 8.141 1.764 4.922 1.00 0.00 C ATOM 709 C SER A 45 9.041 2.980 4.778 1.00 0.00 C ATOM 710 O SER A 45 8.575 4.097 4.684 1.00 0.00 O ATOM 711 CB SER A 45 8.256 1.230 6.368 1.00 0.00 C ATOM 712 OG SER A 45 8.209 2.394 7.180 1.00 0.00 O ATOM 0 H SER A 45 8.874 -0.175 4.424 1.00 0.00 H new ATOM 0 HA SER A 45 7.112 2.046 4.697 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.440 0.547 6.605 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.185 0.680 6.516 1.00 0.00 H new ATOM 0 HG SER A 45 8.275 2.138 8.124 1.00 0.00 H new ATOM 718 N GLU A 46 10.324 2.736 4.763 1.00 0.00 N ATOM 719 CA GLU A 46 11.276 3.858 4.625 1.00 0.00 C ATOM 720 C GLU A 46 11.134 4.503 3.250 1.00 0.00 C ATOM 721 O GLU A 46 11.665 5.571 3.007 1.00 0.00 O ATOM 722 CB GLU A 46 12.712 3.303 4.787 1.00 0.00 C ATOM 723 CG GLU A 46 13.645 4.436 5.226 1.00 0.00 C ATOM 724 CD GLU A 46 15.052 3.877 5.447 1.00 0.00 C ATOM 725 OE1 GLU A 46 15.292 3.436 6.558 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.810 3.925 4.491 1.00 0.00 O ATOM 0 H GLU A 46 10.746 1.810 4.840 1.00 0.00 H new ATOM 0 HA GLU A 46 11.070 4.610 5.386 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.723 2.501 5.525 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.058 2.876 3.846 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.667 5.218 4.467 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.274 4.892 6.144 1.00 0.00 H new ATOM 733 N ARG A 47 10.410 3.816 2.376 1.00 0.00 N ATOM 734 CA ARG A 47 10.181 4.321 0.988 1.00 0.00 C ATOM 735 C ARG A 47 8.777 4.934 0.853 1.00 0.00 C ATOM 736 O ARG A 47 8.475 5.586 -0.126 1.00 0.00 O ATOM 737 CB ARG A 47 10.299 3.110 0.026 1.00 0.00 C ATOM 738 CG ARG A 47 10.632 3.606 -1.396 1.00 0.00 C ATOM 739 CD ARG A 47 10.674 2.408 -2.376 1.00 0.00 C ATOM 740 NE ARG A 47 10.140 2.852 -3.698 1.00 0.00 N ATOM 741 CZ ARG A 47 10.914 3.511 -4.522 1.00 0.00 C ATOM 742 NH1 ARG A 47 12.145 3.770 -4.170 1.00 0.00 N ATOM 743 NH2 ARG A 47 10.424 3.895 -5.668 1.00 0.00 N ATOM 0 H ARG A 47 9.969 2.919 2.579 1.00 0.00 H new ATOM 0 HA ARG A 47 10.914 5.093 0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.076 2.430 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.365 2.549 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.884 4.328 -1.723 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.593 4.120 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.696 2.044 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.080 1.581 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 47 9.176 2.642 -3.958 1.00 0.00 H new ATOM 0 HH11 ARG A 47 12.492 3.459 -3.263 1.00 0.00 H new ATOM 0 HH12 ARG A 47 12.759 4.283 -4.803 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.456 3.680 -5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.009 4.410 -6.326 1.00 0.00 H new ATOM 757 N TRP A 48 7.952 4.701 1.861 1.00 0.00 N ATOM 758 CA TRP A 48 6.544 5.242 1.861 1.00 0.00 C ATOM 759 C TRP A 48 6.419 6.467 2.772 1.00 0.00 C ATOM 760 O TRP A 48 6.035 7.535 2.334 1.00 0.00 O ATOM 761 CB TRP A 48 5.657 4.091 2.387 1.00 0.00 C ATOM 762 CG TRP A 48 4.343 4.597 2.994 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.165 4.776 4.285 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.216 4.737 2.340 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.848 5.015 4.398 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.172 5.007 3.201 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.979 4.645 0.989 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.895 5.172 2.718 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.690 4.816 0.499 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.651 5.077 1.371 1.00 0.00 C ATOM 0 H TRP A 48 8.197 4.156 2.687 1.00 0.00 H new ATOM 0 HA TRP A 48 6.248 5.566 0.863 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.436 3.404 1.570 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.208 3.526 3.139 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.905 4.739 5.071 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.390 5.187 5.293 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.793 4.440 0.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.083 5.377 3.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.501 4.745 -0.562 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.352 5.206 0.993 1.00 0.00 H new ATOM 781 N LYS A 49 6.731 6.271 4.012 1.00 0.00 N ATOM 782 CA LYS A 49 6.650 7.401 5.006 1.00 0.00 C ATOM 783 C LYS A 49 7.362 8.655 4.492 1.00 0.00 C ATOM 784 O LYS A 49 7.186 9.736 5.021 1.00 0.00 O ATOM 785 CB LYS A 49 7.380 6.968 6.298 1.00 0.00 C ATOM 786 CG LYS A 49 6.616 5.827 6.994 1.00 0.00 C ATOM 787 CD LYS A 49 7.188 5.610 8.416 1.00 0.00 C ATOM 788 CE LYS A 49 6.157 4.872 9.283 1.00 0.00 C ATOM 789 NZ LYS A 49 5.160 5.834 9.835 1.00 0.00 N ATOM 0 H LYS A 49 7.042 5.379 4.397 1.00 0.00 H new ATOM 0 HA LYS A 49 5.597 7.625 5.175 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.392 6.642 6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.470 7.818 6.974 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.555 6.068 7.051 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.703 4.909 6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.112 5.034 8.363 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.437 6.570 8.868 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.649 4.113 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.662 4.354 10.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.469 5.321 10.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.648 6.543 10.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.667 6.310 9.053 1.00 0.00 H new ATOM 803 N THR A 50 8.144 8.475 3.468 1.00 0.00 N ATOM 804 CA THR A 50 8.904 9.607 2.869 1.00 0.00 C ATOM 805 C THR A 50 8.111 10.363 1.801 1.00 0.00 C ATOM 806 O THR A 50 8.225 11.567 1.681 1.00 0.00 O ATOM 807 CB THR A 50 10.148 8.987 2.217 1.00 0.00 C ATOM 808 OG1 THR A 50 10.511 9.839 1.142 1.00 0.00 O ATOM 809 CG2 THR A 50 9.770 7.658 1.557 1.00 0.00 C ATOM 0 H THR A 50 8.292 7.575 3.011 1.00 0.00 H new ATOM 0 HA THR A 50 9.140 10.332 3.648 1.00 0.00 H new ATOM 0 HB THR A 50 10.931 8.854 2.964 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.306 9.481 0.695 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.653 7.218 1.094 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.377 6.976 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.010 7.833 0.795 1.00 0.00 H new ATOM 817 N MET A 51 7.346 9.646 1.045 1.00 0.00 N ATOM 818 CA MET A 51 6.547 10.299 -0.020 1.00 0.00 C ATOM 819 C MET A 51 5.676 11.425 0.528 1.00 0.00 C ATOM 820 O MET A 51 5.551 11.589 1.727 1.00 0.00 O ATOM 821 CB MET A 51 5.651 9.233 -0.668 1.00 0.00 C ATOM 822 CG MET A 51 6.534 8.128 -1.260 1.00 0.00 C ATOM 823 SD MET A 51 5.763 6.973 -2.422 1.00 0.00 S ATOM 824 CE MET A 51 4.302 6.592 -1.431 1.00 0.00 C ATOM 0 H MET A 51 7.236 8.634 1.115 1.00 0.00 H new ATOM 0 HA MET A 51 7.230 10.738 -0.747 1.00 0.00 H new ATOM 0 HB2 MET A 51 4.970 8.814 0.072 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.037 9.682 -1.448 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.374 8.604 -1.766 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.947 7.549 -0.434 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.835 5.682 -1.807 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.595 6.447 -0.391 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.593 7.417 -1.496 1.00 0.00 H new ATOM 834 N SER A 52 5.077 12.179 -0.378 1.00 0.00 N ATOM 835 CA SER A 52 4.202 13.309 0.044 1.00 0.00 C ATOM 836 C SER A 52 2.780 12.826 0.202 1.00 0.00 C ATOM 837 O SER A 52 2.403 11.836 -0.385 1.00 0.00 O ATOM 838 CB SER A 52 4.239 14.378 -1.061 1.00 0.00 C ATOM 839 OG SER A 52 3.853 13.677 -2.235 1.00 0.00 O ATOM 0 H SER A 52 5.163 12.052 -1.386 1.00 0.00 H new ATOM 0 HA SER A 52 4.552 13.714 0.993 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.556 15.199 -0.844 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.234 14.810 -1.164 1.00 0.00 H new ATOM 0 HG SER A 52 4.398 13.980 -2.991 1.00 0.00 H new ATOM 845 N ALA A 53 2.007 13.517 0.998 1.00 0.00 N ATOM 846 CA ALA A 53 0.613 13.081 1.182 1.00 0.00 C ATOM 847 C ALA A 53 -0.091 12.990 -0.158 1.00 0.00 C ATOM 848 O ALA A 53 -1.040 12.247 -0.317 1.00 0.00 O ATOM 849 CB ALA A 53 -0.114 14.096 2.051 1.00 0.00 C ATOM 0 H ALA A 53 2.284 14.350 1.517 1.00 0.00 H new ATOM 0 HA ALA A 53 0.608 12.100 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.148 13.780 2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.380 14.165 3.020 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.096 15.071 1.564 1.00 0.00 H new ATOM 855 N LYS A 54 0.390 13.751 -1.106 1.00 0.00 N ATOM 856 CA LYS A 54 -0.237 13.717 -2.441 1.00 0.00 C ATOM 857 C LYS A 54 -0.083 12.334 -3.051 1.00 0.00 C ATOM 858 O LYS A 54 -1.053 11.725 -3.471 1.00 0.00 O ATOM 859 CB LYS A 54 0.465 14.752 -3.336 1.00 0.00 C ATOM 860 CG LYS A 54 0.664 16.056 -2.542 1.00 0.00 C ATOM 861 CD LYS A 54 0.879 17.219 -3.514 1.00 0.00 C ATOM 862 CE LYS A 54 2.112 16.934 -4.372 1.00 0.00 C ATOM 863 NZ LYS A 54 3.251 16.491 -3.520 1.00 0.00 N ATOM 0 H LYS A 54 1.182 14.386 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.299 13.948 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.427 14.366 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.131 14.943 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.206 16.249 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.522 15.961 -1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.001 17.346 -4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.012 18.150 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.880 16.164 -5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.392 17.830 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.145 16.642 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.259 17.041 -2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.146 15.481 -3.297 1.00 0.00 H new ATOM 877 N GLU A 55 1.133 11.848 -3.086 1.00 0.00 N ATOM 878 CA GLU A 55 1.338 10.510 -3.666 1.00 0.00 C ATOM 879 C GLU A 55 0.637 9.485 -2.802 1.00 0.00 C ATOM 880 O GLU A 55 -0.013 8.577 -3.297 1.00 0.00 O ATOM 881 CB GLU A 55 2.834 10.211 -3.676 1.00 0.00 C ATOM 882 CG GLU A 55 3.542 11.233 -4.564 1.00 0.00 C ATOM 883 CD GLU A 55 3.088 11.043 -6.013 1.00 0.00 C ATOM 884 OE1 GLU A 55 3.242 9.929 -6.486 1.00 0.00 O ATOM 885 OE2 GLU A 55 2.614 12.022 -6.567 1.00 0.00 O ATOM 0 H GLU A 55 1.970 12.318 -2.742 1.00 0.00 H new ATOM 0 HA GLU A 55 0.938 10.473 -4.679 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.233 10.253 -2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.013 9.202 -4.047 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.313 12.244 -4.228 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.622 11.110 -4.490 1.00 0.00 H new ATOM 892 N LYS A 56 0.772 9.646 -1.514 1.00 0.00 N ATOM 893 CA LYS A 56 0.120 8.694 -0.609 1.00 0.00 C ATOM 894 C LYS A 56 -1.378 8.926 -0.675 1.00 0.00 C ATOM 895 O LYS A 56 -2.161 8.215 -0.076 1.00 0.00 O ATOM 896 CB LYS A 56 0.624 8.940 0.824 1.00 0.00 C ATOM 897 CG LYS A 56 2.172 8.821 0.836 1.00 0.00 C ATOM 898 CD LYS A 56 2.768 9.426 2.155 1.00 0.00 C ATOM 899 CE LYS A 56 3.005 8.320 3.197 1.00 0.00 C ATOM 900 NZ LYS A 56 1.708 7.815 3.728 1.00 0.00 N ATOM 0 H LYS A 56 1.303 10.392 -1.064 1.00 0.00 H new ATOM 0 HA LYS A 56 0.349 7.668 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.319 9.928 1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.184 8.215 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.461 7.774 0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.588 9.340 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.707 9.935 1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.086 10.174 2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.563 7.500 2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.613 8.707 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.777 7.698 4.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.953 8.496 3.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.487 6.898 3.290 1.00 0.00 H new ATOM 914 N GLY A 57 -1.740 9.950 -1.421 1.00 0.00 N ATOM 915 CA GLY A 57 -3.179 10.290 -1.574 1.00 0.00 C ATOM 916 C GLY A 57 -3.814 9.339 -2.587 1.00 0.00 C ATOM 917 O GLY A 57 -4.956 8.950 -2.459 1.00 0.00 O ATOM 0 H GLY A 57 -1.095 10.558 -1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.688 10.210 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.288 11.322 -1.908 1.00 0.00 H new ATOM 921 N LYS A 58 -3.047 9.000 -3.589 1.00 0.00 N ATOM 922 CA LYS A 58 -3.554 8.082 -4.628 1.00 0.00 C ATOM 923 C LYS A 58 -3.556 6.650 -4.071 1.00 0.00 C ATOM 924 O LYS A 58 -4.349 5.813 -4.468 1.00 0.00 O ATOM 925 CB LYS A 58 -2.594 8.245 -5.861 1.00 0.00 C ATOM 926 CG LYS A 58 -2.374 6.914 -6.633 1.00 0.00 C ATOM 927 CD LYS A 58 -1.178 6.137 -6.020 1.00 0.00 C ATOM 928 CE LYS A 58 0.145 6.666 -6.614 1.00 0.00 C ATOM 929 NZ LYS A 58 0.456 5.971 -7.896 1.00 0.00 N ATOM 0 H LYS A 58 -2.090 9.325 -3.726 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.578 8.304 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.007 8.990 -6.541 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.631 8.624 -5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.276 6.304 -6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.182 7.122 -7.686 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.173 6.253 -4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.280 5.072 -6.226 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.070 7.740 -6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.957 6.512 -5.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.349 6.338 -8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.548 4.949 -7.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.311 6.140 -8.577 1.00 0.00 H new ATOM 943 N PHE A 59 -2.705 6.428 -3.114 1.00 0.00 N ATOM 944 CA PHE A 59 -2.617 5.077 -2.495 1.00 0.00 C ATOM 945 C PHE A 59 -3.708 4.974 -1.470 1.00 0.00 C ATOM 946 O PHE A 59 -4.165 3.901 -1.128 1.00 0.00 O ATOM 947 CB PHE A 59 -1.249 4.931 -1.793 1.00 0.00 C ATOM 948 CG PHE A 59 -0.186 4.506 -2.816 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.249 3.263 -3.418 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.869 5.349 -3.129 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.724 2.872 -4.312 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.837 4.954 -4.023 1.00 0.00 C ATOM 953 CZ PHE A 59 1.765 3.718 -4.614 1.00 0.00 C ATOM 0 H PHE A 59 -2.064 7.124 -2.731 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.721 4.298 -3.250 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.965 5.876 -1.329 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.316 4.192 -0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.065 2.595 -3.186 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.931 6.323 -2.667 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.669 1.899 -4.777 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.655 5.618 -4.260 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.526 3.410 -5.316 1.00 0.00 H new ATOM 963 N GLU A 60 -4.107 6.119 -0.993 1.00 0.00 N ATOM 964 CA GLU A 60 -5.167 6.164 0.011 1.00 0.00 C ATOM 965 C GLU A 60 -6.473 5.908 -0.688 1.00 0.00 C ATOM 966 O GLU A 60 -7.428 5.454 -0.097 1.00 0.00 O ATOM 967 CB GLU A 60 -5.164 7.586 0.634 1.00 0.00 C ATOM 968 CG GLU A 60 -4.332 7.600 1.929 1.00 0.00 C ATOM 969 CD GLU A 60 -5.172 7.054 3.094 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.108 6.329 2.799 1.00 0.00 O ATOM 971 OE2 GLU A 60 -4.827 7.395 4.213 1.00 0.00 O ATOM 0 H GLU A 60 -3.731 7.026 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.020 5.419 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.753 8.302 -0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.186 7.899 0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.434 6.995 1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.004 8.616 2.150 1.00 0.00 H new ATOM 978 N ASP A 61 -6.479 6.205 -1.953 1.00 0.00 N ATOM 979 CA ASP A 61 -7.705 5.994 -2.738 1.00 0.00 C ATOM 980 C ASP A 61 -7.906 4.511 -2.969 1.00 0.00 C ATOM 981 O ASP A 61 -9.016 4.016 -2.939 1.00 0.00 O ATOM 982 CB ASP A 61 -7.533 6.697 -4.089 1.00 0.00 C ATOM 983 CG ASP A 61 -8.881 6.756 -4.811 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.328 5.693 -5.212 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.389 7.860 -4.921 1.00 0.00 O ATOM 0 H ASP A 61 -5.686 6.584 -2.471 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.568 6.395 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.144 7.704 -3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.805 6.162 -4.699 1.00 0.00 H new ATOM 990 N MET A 62 -6.824 3.818 -3.208 1.00 0.00 N ATOM 991 CA MET A 62 -6.940 2.374 -3.437 1.00 0.00 C ATOM 992 C MET A 62 -7.335 1.690 -2.153 1.00 0.00 C ATOM 993 O MET A 62 -8.202 0.855 -2.143 1.00 0.00 O ATOM 994 CB MET A 62 -5.582 1.822 -3.918 1.00 0.00 C ATOM 995 CG MET A 62 -5.265 2.364 -5.327 1.00 0.00 C ATOM 996 SD MET A 62 -4.039 1.459 -6.303 1.00 0.00 S ATOM 997 CE MET A 62 -2.617 1.761 -5.226 1.00 0.00 C ATOM 0 H MET A 62 -5.878 4.198 -3.252 1.00 0.00 H new ATOM 0 HA MET A 62 -7.700 2.185 -4.195 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.795 2.111 -3.222 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.608 0.732 -3.935 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.195 2.393 -5.895 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.922 3.394 -5.224 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.741 1.252 -5.628 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.422 2.832 -5.173 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.830 1.381 -4.227 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.679 2.040 -1.085 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.031 1.403 0.196 1.00 0.00 C ATOM 1009 C ALA A 63 -8.463 1.781 0.558 1.00 0.00 C ATOM 1010 O ALA A 63 -9.155 1.042 1.229 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.066 1.912 1.287 1.00 0.00 C ATOM 0 H ALA A 63 -5.927 2.729 -1.049 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.951 0.319 0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.317 1.447 2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.042 1.654 1.016 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.156 2.995 1.376 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.884 2.937 0.096 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.258 3.384 0.395 1.00 0.00 C ATOM 1019 C LYS A 64 -11.233 2.626 -0.476 1.00 0.00 C ATOM 1020 O LYS A 64 -12.356 2.362 -0.086 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.364 4.891 0.097 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.826 5.337 0.218 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.879 6.866 0.319 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.341 7.325 0.320 1.00 0.00 C ATOM 1025 NZ LYS A 64 -13.903 7.277 -1.059 1.00 0.00 N ATOM 0 H LYS A 64 -8.329 3.578 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.492 3.196 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.742 5.454 0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.991 5.101 -0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.395 4.998 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.285 4.886 1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.381 7.199 1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.346 7.316 -0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.928 6.687 0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.410 8.340 0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.859 7.686 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.293 7.822 -1.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.949 6.289 -1.381 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.789 2.279 -1.652 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.667 1.542 -2.555 1.00 0.00 C ATOM 1041 C ALA A 65 -11.824 0.146 -2.036 1.00 0.00 C ATOM 1042 O ALA A 65 -12.918 -0.348 -1.872 1.00 0.00 O ATOM 1043 CB ALA A 65 -11.026 1.498 -3.952 1.00 0.00 C ATOM 0 H ALA A 65 -9.856 2.481 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.641 2.028 -2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.676 0.949 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.889 2.514 -4.322 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -10.058 1.000 -3.893 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.713 -0.458 -1.761 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.736 -1.829 -1.245 1.00 0.00 C ATOM 1051 C ASP A 66 -11.577 -1.891 0.011 1.00 0.00 C ATOM 1052 O ASP A 66 -12.238 -2.874 0.268 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.292 -2.252 -0.907 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.308 -3.627 -0.234 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.174 -4.400 -0.604 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.453 -3.824 0.615 1.00 0.00 O ATOM 0 H ASP A 66 -9.785 -0.051 -1.875 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.162 -2.496 -1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.690 -2.286 -1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.831 -1.517 -0.247 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.532 -0.835 0.787 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.328 -0.830 2.018 1.00 0.00 C ATOM 1063 C LYS A 67 -13.788 -1.046 1.678 1.00 0.00 C ATOM 1064 O LYS A 67 -14.494 -1.738 2.376 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.169 0.529 2.717 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.769 0.440 4.122 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.463 1.736 4.891 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.434 1.867 6.069 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.549 0.573 6.799 1.00 0.00 N ATOM 0 H LYS A 67 -10.981 0.005 0.611 1.00 0.00 H new ATOM 0 HA LYS A 67 -11.985 -1.628 2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.115 0.802 2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.669 1.309 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.846 0.286 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.355 -0.417 4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.435 1.724 5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -12.558 2.597 4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -13.087 2.645 6.749 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -14.415 2.175 5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -13.950 0.742 7.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -14.170 -0.071 6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -12.607 0.144 6.895 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.222 -0.441 0.599 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.630 -0.606 0.204 1.00 0.00 C ATOM 1085 C ALA A 68 -15.854 -1.988 -0.371 1.00 0.00 C ATOM 1086 O ALA A 68 -16.840 -2.631 -0.082 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.973 0.444 -0.866 1.00 0.00 C ATOM 0 H ALA A 68 -13.659 0.151 -0.011 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.266 -0.478 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -17.015 0.331 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.820 1.443 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.328 0.304 -1.733 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.934 -2.423 -1.175 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.084 -3.769 -1.776 1.00 0.00 C ATOM 1095 C ARG A 69 -14.987 -4.831 -0.697 1.00 0.00 C ATOM 1096 O ARG A 69 -15.435 -5.947 -0.880 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.951 -3.998 -2.802 1.00 0.00 C ATOM 1098 CG ARG A 69 -14.026 -2.940 -3.924 1.00 0.00 C ATOM 1099 CD ARG A 69 -15.417 -2.955 -4.582 1.00 0.00 C ATOM 1100 NE ARG A 69 -16.313 -2.040 -3.818 1.00 0.00 N ATOM 1101 CZ ARG A 69 -17.601 -2.082 -4.026 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -18.072 -2.927 -4.900 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -18.372 -1.274 -3.351 1.00 0.00 N ATOM 0 H ARG A 69 -14.092 -1.911 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 69 -16.055 -3.834 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.983 -3.943 -2.304 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -14.033 -4.998 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.821 -1.951 -3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.260 -3.140 -4.673 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -15.347 -2.636 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.823 -3.967 -4.586 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.923 -1.387 -3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -17.437 -3.542 -5.409 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -19.076 -2.973 -5.075 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.965 -0.626 -2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -19.381 -1.290 -3.498 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.403 -4.463 0.416 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.265 -5.435 1.530 1.00 0.00 C ATOM 1119 C TYR A 70 -15.566 -5.538 2.307 1.00 0.00 C ATOM 1120 O TYR A 70 -16.103 -6.608 2.468 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.165 -4.943 2.486 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.075 -5.902 3.686 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -13.896 -5.732 4.786 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.171 -6.945 3.682 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -13.811 -6.594 5.861 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -12.087 -7.806 4.759 1.00 0.00 C ATOM 1127 CZ TYR A 70 -12.906 -7.636 5.855 1.00 0.00 C ATOM 1128 OH TYR A 70 -12.816 -8.493 6.934 1.00 0.00 O ATOM 0 H TYR A 70 -14.019 -3.535 0.596 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.012 -6.412 1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.208 -4.899 1.967 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.388 -3.932 2.828 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -14.608 -4.920 4.804 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.524 -7.089 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -14.458 -6.452 6.714 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -11.375 -8.618 4.742 1.00 0.00 H new ATOM 0 HH TYR A 70 -12.128 -9.168 6.759 1.00 0.00 H new