USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 31 THR OG1 : rot 180:sc= -0.498 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0.0632 USER MOD Single : A 15 TYR OH : rot 121:sc= -0.145 USER MOD Single : A 16 GLN : amide:sc= -15.7! C(o=-16!,f=-19!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.04 X(o=-2,f=-2.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.381 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -162:sc=-0.00927 (180deg=-0.102) USER MOD Single : A 44 THR OG1 : rot -19:sc= -2.95 USER MOD Single : A 45 LYS NZ :NH3+ -115:sc=-0.00607 (180deg=-0.0384) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -165:sc= -8.02! (180deg=-9.61!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.087) USER MOD Single : A 69 THR OG1 : rot 116:sc= -2.08 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -3.162 -11.071 -5.180 1.00 0.00 N ATOM 164 CA CYS A 11 -3.631 -10.571 -3.891 1.00 0.00 C ATOM 165 C CYS A 11 -2.659 -10.962 -2.782 1.00 0.00 C ATOM 166 O CYS A 11 -2.687 -12.085 -2.279 1.00 0.00 O ATOM 167 CB CYS A 11 -5.013 -11.140 -3.564 1.00 0.00 C ATOM 168 SG CYS A 11 -6.159 -10.762 -4.912 1.00 0.00 S ATOM 0 HA CYS A 11 -3.693 -9.485 -3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.949 -12.218 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.381 -10.715 -2.630 1.00 0.00 H new ATOM 173 N CYS A 12 -1.798 -10.020 -2.409 1.00 0.00 N ATOM 174 CA CYS A 12 -0.816 -10.271 -1.355 1.00 0.00 C ATOM 175 C CYS A 12 -1.517 -10.595 -0.038 1.00 0.00 C ATOM 176 O CYS A 12 -2.293 -9.793 0.483 1.00 0.00 O ATOM 177 CB CYS A 12 0.086 -9.050 -1.156 1.00 0.00 C ATOM 178 SG CYS A 12 -0.930 -7.580 -0.861 1.00 0.00 S ATOM 0 H CYS A 12 -1.758 -9.085 -2.815 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.207 -11.122 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.757 -9.215 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.711 -8.901 -2.036 1.00 0.00 H new ATOM 183 N LEU A 13 -1.235 -11.782 0.491 1.00 0.00 N ATOM 184 CA LEU A 13 -1.842 -12.209 1.749 1.00 0.00 C ATOM 185 C LEU A 13 -1.377 -11.321 2.895 1.00 0.00 C ATOM 186 O LEU A 13 -2.161 -10.568 3.475 1.00 0.00 O ATOM 187 CB LEU A 13 -1.466 -13.659 2.059 1.00 0.00 C ATOM 188 CG LEU A 13 -2.045 -14.699 1.097 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.180 -15.961 1.128 1.00 0.00 C ATOM 190 CD2 LEU A 13 -3.472 -15.051 1.525 1.00 0.00 C ATOM 0 H LEU A 13 -0.597 -12.460 0.074 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.924 -12.128 1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.379 -13.746 2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.799 -13.896 3.069 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.057 -14.291 0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.592 -16.702 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.163 -15.713 0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.168 -16.369 2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.885 -15.792 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.459 -15.459 2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.090 -14.153 1.504 1.00 0.00 H new ATOM 202 N GLY A 14 -0.092 -11.418 3.216 1.00 0.00 N ATOM 203 CA GLY A 14 0.480 -10.621 4.298 1.00 0.00 C ATOM 204 C GLY A 14 0.341 -9.132 4.003 1.00 0.00 C ATOM 205 O GLY A 14 0.276 -8.716 2.846 1.00 0.00 O ATOM 0 H GLY A 14 0.571 -12.036 2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.022 -10.859 5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.532 -10.875 4.426 1.00 0.00 H new ATOM 209 N TYR A 15 0.295 -8.332 5.064 1.00 0.00 N ATOM 210 CA TYR A 15 0.163 -6.886 4.909 1.00 0.00 C ATOM 211 C TYR A 15 1.306 -6.163 5.616 1.00 0.00 C ATOM 212 O TYR A 15 2.196 -6.788 6.193 1.00 0.00 O ATOM 213 CB TYR A 15 -1.169 -6.403 5.485 1.00 0.00 C ATOM 214 CG TYR A 15 -2.288 -6.766 4.539 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.546 -5.965 3.420 1.00 0.00 C ATOM 216 CD2 TYR A 15 -3.067 -7.905 4.778 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.582 -6.301 2.541 1.00 0.00 C ATOM 218 CE2 TYR A 15 -4.103 -8.241 3.898 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.361 -7.439 2.780 1.00 0.00 C ATOM 220 OH TYR A 15 -5.382 -7.773 1.913 1.00 0.00 O ATOM 0 H TYR A 15 0.346 -8.655 6.030 1.00 0.00 H new ATOM 0 HA TYR A 15 0.199 -6.660 3.843 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.342 -6.857 6.461 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.142 -5.324 5.636 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.945 -5.087 3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.869 -8.524 5.641 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.780 -5.682 1.678 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.704 -9.120 4.082 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.223 -8.670 1.551 1.00 0.00 H new ATOM 230 N GLN A 16 1.271 -4.835 5.556 1.00 0.00 N ATOM 231 CA GLN A 16 2.307 -4.019 6.184 1.00 0.00 C ATOM 232 C GLN A 16 2.113 -3.963 7.696 1.00 0.00 C ATOM 233 O GLN A 16 0.987 -3.955 8.192 1.00 0.00 O ATOM 234 CB GLN A 16 2.255 -2.587 5.640 1.00 0.00 C ATOM 235 CG GLN A 16 3.506 -1.810 6.066 1.00 0.00 C ATOM 236 CD GLN A 16 3.099 -0.588 6.882 1.00 0.00 C ATOM 237 OE1 GLN A 16 3.269 0.546 6.433 1.00 0.00 O ATOM 238 NE2 GLN A 16 2.570 -0.746 8.064 1.00 0.00 N ATOM 0 H GLN A 16 0.541 -4.303 5.082 1.00 0.00 H new ATOM 0 HA GLN A 16 3.270 -4.475 5.956 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.183 -2.606 4.553 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.362 -2.083 6.009 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.161 -2.451 6.656 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.071 -1.500 5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.428 -1.684 8.438 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.298 0.069 8.614 1.00 0.00 H new ATOM 247 N LYS A 17 3.228 -3.899 8.421 1.00 0.00 N ATOM 248 CA LYS A 17 3.175 -3.814 9.880 1.00 0.00 C ATOM 249 C LYS A 17 3.981 -2.611 10.405 1.00 0.00 C ATOM 250 O LYS A 17 4.051 -2.384 11.612 1.00 0.00 O ATOM 251 CB LYS A 17 3.723 -5.095 10.512 1.00 0.00 C ATOM 252 CG LYS A 17 2.602 -6.130 10.620 1.00 0.00 C ATOM 253 CD LYS A 17 2.507 -6.919 9.313 1.00 0.00 C ATOM 254 CE LYS A 17 2.083 -8.358 9.613 1.00 0.00 C ATOM 255 NZ LYS A 17 2.581 -9.258 8.534 1.00 0.00 N ATOM 0 H LYS A 17 4.169 -3.904 8.028 1.00 0.00 H new ATOM 0 HA LYS A 17 2.129 -3.684 10.158 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.540 -5.490 9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.131 -4.880 11.500 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.797 -6.807 11.452 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.654 -5.634 10.827 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.786 -6.449 8.644 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.469 -6.912 8.801 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.483 -8.673 10.577 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.997 -8.422 9.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.293 -10.236 8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.179 -8.961 7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.619 -9.205 8.489 1.00 0.00 H new ATOM 269 N ARG A 18 4.572 -1.833 9.490 1.00 0.00 N ATOM 270 CA ARG A 18 5.347 -0.650 9.875 1.00 0.00 C ATOM 271 C ARG A 18 4.842 0.549 9.065 1.00 0.00 C ATOM 272 O ARG A 18 5.233 0.721 7.912 1.00 0.00 O ATOM 273 CB ARG A 18 6.841 -0.858 9.592 1.00 0.00 C ATOM 274 CG ARG A 18 7.038 -1.420 8.177 1.00 0.00 C ATOM 275 CD ARG A 18 8.171 -0.669 7.472 1.00 0.00 C ATOM 276 NE ARG A 18 9.379 -0.661 8.302 1.00 0.00 N ATOM 277 CZ ARG A 18 10.386 0.198 8.087 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.334 1.077 7.115 1.00 0.00 N ATOM 279 NH2 ARG A 18 11.437 0.158 8.859 1.00 0.00 N ATOM 0 H ARG A 18 4.528 -2.001 8.485 1.00 0.00 H new ATOM 0 HA ARG A 18 5.221 -0.474 10.943 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.373 0.088 9.693 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.266 -1.543 10.326 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.271 -2.484 8.228 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.115 -1.323 7.606 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.385 -1.140 6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.861 0.355 7.262 1.00 0.00 H new ATOM 0 HE ARG A 18 9.456 -1.330 9.068 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.517 1.116 6.506 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.111 1.722 6.968 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.487 -0.522 9.617 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.209 0.807 8.704 1.00 0.00 H new ATOM 293 N PRO A 19 3.941 1.374 9.631 1.00 0.00 N ATOM 294 CA PRO A 19 3.359 2.516 8.888 1.00 0.00 C ATOM 295 C PRO A 19 4.379 3.538 8.410 1.00 0.00 C ATOM 296 O PRO A 19 5.255 3.980 9.154 1.00 0.00 O ATOM 297 CB PRO A 19 2.365 3.098 9.891 1.00 0.00 C ATOM 298 CG PRO A 19 2.806 2.621 11.261 1.00 0.00 C ATOM 299 CD PRO A 19 3.476 1.266 11.035 1.00 0.00 C ATOM 0 HA PRO A 19 2.900 2.202 7.950 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.358 4.187 9.843 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.351 2.763 9.671 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.499 3.328 11.717 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.955 2.529 11.936 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.303 1.101 11.726 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.778 0.440 11.170 1.00 0.00 H new ATOM 307 N LEU A 20 4.247 3.887 7.130 1.00 0.00 N ATOM 308 CA LEU A 20 5.148 4.841 6.493 1.00 0.00 C ATOM 309 C LEU A 20 4.590 6.264 6.626 1.00 0.00 C ATOM 310 O LEU A 20 3.389 6.444 6.831 1.00 0.00 O ATOM 311 CB LEU A 20 5.318 4.520 4.992 1.00 0.00 C ATOM 312 CG LEU A 20 4.927 3.101 4.545 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.246 2.931 3.059 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.707 2.060 5.350 1.00 0.00 C ATOM 0 H LEU A 20 3.521 3.520 6.514 1.00 0.00 H new ATOM 0 HA LEU A 20 6.115 4.768 6.991 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.724 5.233 4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.361 4.687 4.723 1.00 0.00 H new ATOM 0 HG LEU A 20 3.860 2.958 4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.970 1.926 2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.683 3.663 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.313 3.083 2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.422 1.060 5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.776 2.202 5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.480 2.175 6.410 1.00 0.00 H new ATOM 326 N PRO A 21 5.443 7.293 6.495 1.00 0.00 N ATOM 327 CA PRO A 21 4.994 8.690 6.588 1.00 0.00 C ATOM 328 C PRO A 21 4.469 9.215 5.254 1.00 0.00 C ATOM 329 O PRO A 21 5.101 9.041 4.213 1.00 0.00 O ATOM 330 CB PRO A 21 6.275 9.417 6.982 1.00 0.00 C ATOM 331 CG PRO A 21 7.441 8.550 6.512 1.00 0.00 C ATOM 332 CD PRO A 21 6.896 7.140 6.255 1.00 0.00 C ATOM 0 HA PRO A 21 4.168 8.823 7.287 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.317 10.403 6.520 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.317 9.568 8.061 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.882 8.961 5.604 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.228 8.525 7.266 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.104 6.807 5.238 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.341 6.407 6.928 1.00 0.00 H new ATOM 340 N GLN A 22 3.312 9.867 5.295 1.00 0.00 N ATOM 341 CA GLN A 22 2.721 10.422 4.077 1.00 0.00 C ATOM 342 C GLN A 22 3.557 11.593 3.538 1.00 0.00 C ATOM 343 O GLN A 22 3.345 12.054 2.417 1.00 0.00 O ATOM 344 CB GLN A 22 1.299 10.915 4.354 1.00 0.00 C ATOM 345 CG GLN A 22 0.566 11.138 3.029 1.00 0.00 C ATOM 346 CD GLN A 22 0.665 12.607 2.629 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.477 13.497 3.458 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.954 12.916 1.394 1.00 0.00 N ATOM 0 H GLN A 22 2.769 10.024 6.144 1.00 0.00 H new ATOM 0 HA GLN A 22 2.700 9.628 3.331 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.762 10.185 4.960 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.330 11.843 4.925 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.000 10.509 2.252 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.480 10.847 3.127 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.110 12.178 0.707 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.024 13.895 1.116 1.00 0.00 H new ATOM 357 N VAL A 23 4.503 12.076 4.350 1.00 0.00 N ATOM 358 CA VAL A 23 5.356 13.197 3.958 1.00 0.00 C ATOM 359 C VAL A 23 6.035 12.956 2.601 1.00 0.00 C ATOM 360 O VAL A 23 6.431 13.905 1.925 1.00 0.00 O ATOM 361 CB VAL A 23 6.423 13.432 5.040 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.339 12.208 5.150 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.262 14.662 4.692 1.00 0.00 C ATOM 0 H VAL A 23 4.695 11.707 5.281 1.00 0.00 H new ATOM 0 HA VAL A 23 4.724 14.079 3.857 1.00 0.00 H new ATOM 0 HB VAL A 23 5.921 13.595 5.994 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.091 12.384 5.919 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.746 11.333 5.416 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.832 12.035 4.193 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.015 14.820 5.465 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.754 14.507 3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.616 15.538 4.631 1.00 0.00 H new ATOM 373 N LEU A 24 6.177 11.689 2.212 1.00 0.00 N ATOM 374 CA LEU A 24 6.828 11.379 0.935 1.00 0.00 C ATOM 375 C LEU A 24 6.012 10.397 0.082 1.00 0.00 C ATOM 376 O LEU A 24 6.427 10.040 -1.021 1.00 0.00 O ATOM 377 CB LEU A 24 8.246 10.822 1.172 1.00 0.00 C ATOM 378 CG LEU A 24 8.368 9.335 1.566 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.280 8.950 2.570 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.245 8.459 0.317 1.00 0.00 C ATOM 0 H LEU A 24 5.860 10.879 2.745 1.00 0.00 H new ATOM 0 HA LEU A 24 6.894 12.314 0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.826 10.978 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.715 11.418 1.955 1.00 0.00 H new ATOM 0 HG LEU A 24 9.342 9.179 2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.385 7.898 2.834 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.380 9.561 3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.299 9.117 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.332 7.410 0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.277 8.630 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.039 8.713 -0.385 1.00 0.00 H new ATOM 392 N LEU A 25 4.850 9.970 0.579 1.00 0.00 N ATOM 393 CA LEU A 25 4.014 9.043 -0.184 1.00 0.00 C ATOM 394 C LEU A 25 3.455 9.748 -1.419 1.00 0.00 C ATOM 395 O LEU A 25 3.604 10.961 -1.574 1.00 0.00 O ATOM 396 CB LEU A 25 2.855 8.535 0.678 1.00 0.00 C ATOM 397 CG LEU A 25 2.386 7.105 0.387 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.577 6.144 0.422 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.370 6.686 1.451 1.00 0.00 C ATOM 0 H LEU A 25 4.473 10.244 1.486 1.00 0.00 H new ATOM 0 HA LEU A 25 4.626 8.195 -0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.152 8.594 1.725 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.008 9.209 0.549 1.00 0.00 H new ATOM 0 HG LEU A 25 1.929 7.071 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.233 5.131 0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.307 6.441 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.040 6.175 1.408 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.032 5.669 1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.837 6.726 2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.517 7.364 1.426 1.00 0.00 H new ATOM 411 N SER A 26 2.818 8.982 -2.302 1.00 0.00 N ATOM 412 CA SER A 26 2.253 9.558 -3.521 1.00 0.00 C ATOM 413 C SER A 26 0.761 9.249 -3.638 1.00 0.00 C ATOM 414 O SER A 26 -0.081 10.139 -3.523 1.00 0.00 O ATOM 415 CB SER A 26 2.980 9.016 -4.755 1.00 0.00 C ATOM 416 OG SER A 26 3.190 10.076 -5.678 1.00 0.00 O ATOM 0 H SER A 26 2.681 7.976 -2.200 1.00 0.00 H new ATOM 0 HA SER A 26 2.384 10.639 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.934 8.576 -4.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.392 8.225 -5.220 1.00 0.00 H new ATOM 0 HG SER A 26 3.657 9.734 -6.469 1.00 0.00 H new ATOM 422 N SER A 27 0.443 7.979 -3.877 1.00 0.00 N ATOM 423 CA SER A 27 -0.952 7.567 -4.019 1.00 0.00 C ATOM 424 C SER A 27 -1.104 6.083 -3.669 1.00 0.00 C ATOM 425 O SER A 27 -0.227 5.491 -3.040 1.00 0.00 O ATOM 426 CB SER A 27 -1.428 7.807 -5.454 1.00 0.00 C ATOM 427 OG SER A 27 -0.853 6.827 -6.309 1.00 0.00 O ATOM 0 H SER A 27 1.123 7.225 -3.976 1.00 0.00 H new ATOM 0 HA SER A 27 -1.560 8.159 -3.335 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.516 7.755 -5.502 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.141 8.806 -5.782 1.00 0.00 H new ATOM 0 HG SER A 27 -1.157 6.976 -7.229 1.00 0.00 H new ATOM 433 N TRP A 28 -2.226 5.488 -4.079 1.00 0.00 N ATOM 434 CA TRP A 28 -2.476 4.074 -3.795 1.00 0.00 C ATOM 435 C TRP A 28 -3.380 3.464 -4.859 1.00 0.00 C ATOM 436 O TRP A 28 -4.339 4.091 -5.310 1.00 0.00 O ATOM 437 CB TRP A 28 -3.149 3.909 -2.427 1.00 0.00 C ATOM 438 CG TRP A 28 -4.341 4.814 -2.339 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.298 6.115 -1.972 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.742 4.512 -2.614 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.580 6.632 -2.003 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.505 5.683 -2.392 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.419 3.350 -3.029 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.888 5.699 -2.576 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.811 3.365 -3.214 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.543 4.537 -2.988 1.00 0.00 C ATOM 0 H TRP A 28 -2.967 5.956 -4.602 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.514 3.562 -3.795 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.455 2.873 -2.284 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.442 4.145 -1.632 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.407 6.661 -1.699 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.814 7.596 -1.767 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.864 2.441 -3.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.449 6.605 -2.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.320 2.467 -3.532 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.613 4.542 -3.132 1.00 0.00 H new ATOM 457 N TYR A 29 -3.073 2.227 -5.252 1.00 0.00 N ATOM 458 CA TYR A 29 -3.881 1.543 -6.258 1.00 0.00 C ATOM 459 C TYR A 29 -4.491 0.258 -5.665 1.00 0.00 C ATOM 460 O TYR A 29 -3.807 -0.480 -4.956 1.00 0.00 O ATOM 461 CB TYR A 29 -3.038 1.221 -7.514 1.00 0.00 C ATOM 462 CG TYR A 29 -2.090 0.059 -7.279 1.00 0.00 C ATOM 463 CD1 TYR A 29 -0.837 0.272 -6.686 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.464 -1.231 -7.672 1.00 0.00 C ATOM 465 CE1 TYR A 29 0.035 -0.805 -6.487 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.591 -2.308 -7.475 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.341 -2.094 -6.883 1.00 0.00 C ATOM 468 OH TYR A 29 0.520 -3.154 -6.689 1.00 0.00 O ATOM 0 H TYR A 29 -2.284 1.687 -4.895 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.692 2.205 -6.560 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.702 0.985 -8.346 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.466 2.103 -7.803 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.545 1.267 -6.383 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.429 -1.396 -8.129 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.999 -0.641 -6.028 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.882 -3.303 -7.780 1.00 0.00 H new ATOM 0 HH TYR A 29 0.104 -3.978 -7.019 1.00 0.00 H new ATOM 478 N PRO A 30 -5.781 -0.027 -5.931 1.00 0.00 N ATOM 479 CA PRO A 30 -6.434 -1.231 -5.388 1.00 0.00 C ATOM 480 C PRO A 30 -6.147 -2.483 -6.213 1.00 0.00 C ATOM 481 O PRO A 30 -5.941 -2.413 -7.425 1.00 0.00 O ATOM 482 CB PRO A 30 -7.911 -0.863 -5.465 1.00 0.00 C ATOM 483 CG PRO A 30 -8.050 0.201 -6.548 1.00 0.00 C ATOM 484 CD PRO A 30 -6.664 0.812 -6.776 1.00 0.00 C ATOM 0 HA PRO A 30 -6.081 -1.480 -4.387 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.514 -1.738 -5.705 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.265 -0.485 -4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.431 -0.238 -7.470 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.761 0.968 -6.242 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.374 0.772 -7.826 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.631 1.860 -6.476 1.00 0.00 H new ATOM 492 N THR A 31 -6.143 -3.629 -5.539 1.00 0.00 N ATOM 493 CA THR A 31 -5.886 -4.898 -6.211 1.00 0.00 C ATOM 494 C THR A 31 -7.189 -5.678 -6.372 1.00 0.00 C ATOM 495 O THR A 31 -8.253 -5.229 -5.945 1.00 0.00 O ATOM 496 CB THR A 31 -4.887 -5.737 -5.405 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.738 -7.016 -6.005 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.389 -5.898 -3.970 1.00 0.00 C ATOM 0 H THR A 31 -6.313 -3.705 -4.536 1.00 0.00 H new ATOM 0 HA THR A 31 -5.464 -4.688 -7.194 1.00 0.00 H new ATOM 0 HB THR A 31 -3.922 -5.231 -5.395 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.098 -7.548 -5.487 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.677 -6.495 -3.400 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.491 -4.916 -3.508 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.357 -6.398 -3.977 1.00 0.00 H new ATOM 506 N SER A 32 -7.095 -6.849 -6.994 1.00 0.00 N ATOM 507 CA SER A 32 -8.272 -7.687 -7.211 1.00 0.00 C ATOM 508 C SER A 32 -8.921 -8.057 -5.879 1.00 0.00 C ATOM 509 O SER A 32 -8.260 -8.554 -4.966 1.00 0.00 O ATOM 510 CB SER A 32 -7.886 -8.971 -7.948 1.00 0.00 C ATOM 511 OG SER A 32 -6.727 -8.731 -8.736 1.00 0.00 O ATOM 0 H SER A 32 -6.224 -7.238 -7.355 1.00 0.00 H new ATOM 0 HA SER A 32 -8.980 -7.119 -7.814 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.694 -9.771 -7.233 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.709 -9.301 -8.582 1.00 0.00 H new ATOM 0 HG SER A 32 -6.476 -9.553 -9.208 1.00 0.00 H new ATOM 517 N GLN A 33 -10.223 -7.803 -5.777 1.00 0.00 N ATOM 518 CA GLN A 33 -10.957 -8.106 -4.557 1.00 0.00 C ATOM 519 C GLN A 33 -11.680 -9.447 -4.673 1.00 0.00 C ATOM 520 O GLN A 33 -12.720 -9.661 -4.050 1.00 0.00 O ATOM 521 CB GLN A 33 -11.986 -7.011 -4.279 1.00 0.00 C ATOM 522 CG GLN A 33 -12.884 -6.823 -5.504 1.00 0.00 C ATOM 523 CD GLN A 33 -14.225 -6.244 -5.069 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.233 -6.950 -5.034 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.299 -4.985 -4.731 1.00 0.00 N ATOM 0 H GLN A 33 -10.786 -7.391 -6.521 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.239 -8.159 -3.739 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.589 -7.278 -3.411 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.480 -6.076 -4.040 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.404 -6.157 -6.221 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.035 -7.778 -6.007 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.464 -4.399 -4.760 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.191 -4.587 -4.438 1.00 0.00 H new ATOM 534 N LEU A 34 -11.118 -10.350 -5.474 1.00 0.00 N ATOM 535 CA LEU A 34 -11.719 -11.666 -5.660 1.00 0.00 C ATOM 536 C LEU A 34 -10.815 -12.748 -5.079 1.00 0.00 C ATOM 537 O LEU A 34 -10.756 -13.869 -5.586 1.00 0.00 O ATOM 538 CB LEU A 34 -11.940 -11.945 -7.147 1.00 0.00 C ATOM 539 CG LEU A 34 -10.691 -11.819 -8.025 1.00 0.00 C ATOM 540 CD1 LEU A 34 -10.000 -13.178 -8.131 1.00 0.00 C ATOM 541 CD2 LEU A 34 -11.094 -11.341 -9.420 1.00 0.00 C ATOM 0 H LEU A 34 -10.257 -10.196 -5.999 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.678 -11.677 -5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -12.341 -12.953 -7.256 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.699 -11.257 -7.521 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.006 -11.099 -7.578 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.112 -13.087 -8.756 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.711 -13.518 -7.136 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.684 -13.900 -8.576 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.205 -11.251 -10.045 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.781 -12.060 -9.867 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -11.584 -10.370 -9.345 1.00 0.00 H new ATOM 553 N CYS A 35 -10.108 -12.398 -4.007 1.00 0.00 N ATOM 554 CA CYS A 35 -9.203 -13.344 -3.360 1.00 0.00 C ATOM 555 C CYS A 35 -9.629 -13.583 -1.915 1.00 0.00 C ATOM 556 O CYS A 35 -10.678 -13.111 -1.475 1.00 0.00 O ATOM 557 CB CYS A 35 -7.768 -12.812 -3.379 1.00 0.00 C ATOM 558 SG CYS A 35 -7.285 -12.430 -5.082 1.00 0.00 S ATOM 0 H CYS A 35 -10.143 -11.476 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.246 -14.283 -3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.692 -11.918 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.089 -13.552 -2.955 1.00 0.00 H new ATOM 563 N SER A 36 -8.804 -14.324 -1.181 1.00 0.00 N ATOM 564 CA SER A 36 -9.103 -14.625 0.217 1.00 0.00 C ATOM 565 C SER A 36 -9.177 -13.343 1.039 1.00 0.00 C ATOM 566 O SER A 36 -10.176 -13.071 1.705 1.00 0.00 O ATOM 567 CB SER A 36 -8.027 -15.535 0.811 1.00 0.00 C ATOM 568 OG SER A 36 -8.188 -16.849 0.296 1.00 0.00 O ATOM 0 H SER A 36 -7.931 -14.724 -1.526 1.00 0.00 H new ATOM 0 HA SER A 36 -10.067 -15.132 0.250 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.036 -15.154 0.565 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.103 -15.546 1.898 1.00 0.00 H new ATOM 0 HG SER A 36 -7.499 -17.435 0.673 1.00 0.00 H new ATOM 574 N LYS A 37 -8.105 -12.562 0.987 1.00 0.00 N ATOM 575 CA LYS A 37 -8.050 -11.307 1.735 1.00 0.00 C ATOM 576 C LYS A 37 -7.320 -10.227 0.927 1.00 0.00 C ATOM 577 O LYS A 37 -6.108 -10.060 1.065 1.00 0.00 O ATOM 578 CB LYS A 37 -7.329 -11.503 3.072 1.00 0.00 C ATOM 579 CG LYS A 37 -5.999 -12.235 2.847 1.00 0.00 C ATOM 580 CD LYS A 37 -4.922 -11.638 3.755 1.00 0.00 C ATOM 581 CE LYS A 37 -3.968 -12.744 4.213 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.627 -13.561 5.271 1.00 0.00 N ATOM 0 H LYS A 37 -7.269 -12.770 0.441 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.076 -10.989 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.147 -10.536 3.542 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.958 -12.075 3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.118 -13.298 3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.697 -12.149 1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.369 -10.865 3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.384 -11.161 4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.694 -13.376 3.368 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.046 -12.308 4.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.907 -14.101 5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.133 -12.934 5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.302 -14.219 4.832 1.00 0.00 H new ATOM 596 N PRO A 38 -8.041 -9.478 0.075 1.00 0.00 N ATOM 597 CA PRO A 38 -7.426 -8.416 -0.741 1.00 0.00 C ATOM 598 C PRO A 38 -7.262 -7.106 0.028 1.00 0.00 C ATOM 599 O PRO A 38 -7.829 -6.925 1.105 1.00 0.00 O ATOM 600 CB PRO A 38 -8.433 -8.255 -1.873 1.00 0.00 C ATOM 601 CG PRO A 38 -9.778 -8.751 -1.354 1.00 0.00 C ATOM 602 CD PRO A 38 -9.500 -9.634 -0.132 1.00 0.00 C ATOM 0 HA PRO A 38 -6.417 -8.668 -1.067 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.501 -7.212 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.123 -8.827 -2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.418 -7.911 -1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.302 -9.316 -2.125 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.067 -9.306 0.739 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.771 -10.673 -0.316 1.00 0.00 H new ATOM 610 N GLY A 39 -6.478 -6.194 -0.542 1.00 0.00 N ATOM 611 CA GLY A 39 -6.242 -4.900 0.093 1.00 0.00 C ATOM 612 C GLY A 39 -5.833 -3.858 -0.942 1.00 0.00 C ATOM 613 O GLY A 39 -6.287 -3.888 -2.085 1.00 0.00 O ATOM 0 H GLY A 39 -6.000 -6.325 -1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.145 -4.573 0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.461 -4.997 0.847 1.00 0.00 H new ATOM 617 N VAL A 40 -4.966 -2.936 -0.530 1.00 0.00 N ATOM 618 CA VAL A 40 -4.500 -1.889 -1.435 1.00 0.00 C ATOM 619 C VAL A 40 -2.996 -1.688 -1.287 1.00 0.00 C ATOM 620 O VAL A 40 -2.453 -1.737 -0.183 1.00 0.00 O ATOM 621 CB VAL A 40 -5.205 -0.560 -1.148 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.880 0.441 -2.252 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.716 -0.779 -1.097 1.00 0.00 C ATOM 0 H VAL A 40 -4.576 -2.892 0.412 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.733 -2.207 -2.451 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.860 -0.172 -0.189 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.383 1.386 -2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.803 0.604 -2.290 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.222 0.050 -3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.214 0.169 -0.893 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.059 -1.170 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.954 -1.492 -0.307 1.00 0.00 H new ATOM 633 N ILE A 41 -2.333 -1.457 -2.414 1.00 0.00 N ATOM 634 CA ILE A 41 -0.892 -1.243 -2.410 1.00 0.00 C ATOM 635 C ILE A 41 -0.581 0.240 -2.624 1.00 0.00 C ATOM 636 O ILE A 41 -1.074 0.866 -3.563 1.00 0.00 O ATOM 637 CB ILE A 41 -0.234 -2.096 -3.511 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.307 -3.565 -3.101 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.240 -1.709 -3.711 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.679 -4.133 -3.464 1.00 0.00 C ATOM 0 H ILE A 41 -2.767 -1.413 -3.336 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.488 -1.545 -1.444 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.765 -1.924 -4.447 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.477 -4.132 -3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.134 -3.663 -2.029 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.676 -2.329 -4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.305 -0.660 -4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.786 -1.863 -2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.728 -5.182 -3.170 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.454 -3.573 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.834 -4.050 -4.540 1.00 0.00 H new ATOM 652 N PHE A 42 0.252 0.786 -1.743 1.00 0.00 N ATOM 653 CA PHE A 42 0.639 2.188 -1.843 1.00 0.00 C ATOM 654 C PHE A 42 1.837 2.327 -2.769 1.00 0.00 C ATOM 655 O PHE A 42 2.514 1.346 -3.078 1.00 0.00 O ATOM 656 CB PHE A 42 1.010 2.752 -0.470 1.00 0.00 C ATOM 657 CG PHE A 42 -0.247 3.074 0.295 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.920 2.066 0.992 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.742 4.384 0.307 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.087 2.365 1.703 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.909 4.684 1.018 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.582 3.675 1.715 1.00 0.00 C ATOM 0 H PHE A 42 0.668 0.284 -0.959 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.210 2.745 -2.239 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.610 2.029 0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.618 3.649 -0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.539 1.056 0.981 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.223 5.162 -0.232 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.606 1.586 2.242 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.290 5.694 1.029 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.484 3.906 2.263 1.00 0.00 H new ATOM 672 N LEU A 43 2.091 3.557 -3.205 1.00 0.00 N ATOM 673 CA LEU A 43 3.216 3.823 -4.097 1.00 0.00 C ATOM 674 C LEU A 43 3.874 5.147 -3.727 1.00 0.00 C ATOM 675 O LEU A 43 3.409 6.216 -4.122 1.00 0.00 O ATOM 676 CB LEU A 43 2.750 3.895 -5.555 1.00 0.00 C ATOM 677 CG LEU A 43 1.600 2.955 -5.930 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.891 3.488 -7.176 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.158 1.559 -6.220 1.00 0.00 C ATOM 0 H LEU A 43 1.539 4.379 -2.958 1.00 0.00 H new ATOM 0 HA LEU A 43 3.931 3.007 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.443 4.919 -5.769 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.600 3.675 -6.201 1.00 0.00 H new ATOM 0 HG LEU A 43 0.891 2.900 -5.104 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.073 2.819 -7.443 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.495 4.483 -6.972 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.600 3.542 -8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.341 0.889 -6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.866 1.615 -7.047 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.665 1.178 -5.333 1.00 0.00 H new ATOM 691 N THR A 44 4.964 5.068 -2.968 1.00 0.00 N ATOM 692 CA THR A 44 5.675 6.276 -2.559 1.00 0.00 C ATOM 693 C THR A 44 6.212 7.008 -3.784 1.00 0.00 C ATOM 694 O THR A 44 6.191 6.482 -4.896 1.00 0.00 O ATOM 695 CB THR A 44 6.842 5.922 -1.638 1.00 0.00 C ATOM 696 OG1 THR A 44 7.757 5.092 -2.338 1.00 0.00 O ATOM 697 CG2 THR A 44 6.318 5.183 -0.405 1.00 0.00 C ATOM 0 H THR A 44 5.369 4.196 -2.628 1.00 0.00 H new ATOM 0 HA THR A 44 4.976 6.919 -2.025 1.00 0.00 H new ATOM 0 HB THR A 44 7.346 6.835 -1.321 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.309 4.691 -3.112 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.152 4.932 0.250 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.615 5.821 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.813 4.269 -0.716 1.00 0.00 H new ATOM 705 N LYS A 45 6.696 8.228 -3.571 1.00 0.00 N ATOM 706 CA LYS A 45 7.239 9.022 -4.671 1.00 0.00 C ATOM 707 C LYS A 45 8.428 8.307 -5.307 1.00 0.00 C ATOM 708 O LYS A 45 8.442 8.039 -6.508 1.00 0.00 O ATOM 709 CB LYS A 45 7.694 10.394 -4.168 1.00 0.00 C ATOM 710 CG LYS A 45 6.468 11.267 -3.888 1.00 0.00 C ATOM 711 CD LYS A 45 6.758 12.187 -2.701 1.00 0.00 C ATOM 712 CE LYS A 45 7.301 13.524 -3.211 1.00 0.00 C ATOM 713 NZ LYS A 45 8.782 13.435 -3.356 1.00 0.00 N ATOM 0 H LYS A 45 6.724 8.685 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 45 6.452 9.151 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.289 10.282 -3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.332 10.872 -4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.221 11.859 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.603 10.640 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.849 12.349 -2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.482 11.719 -2.033 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.845 13.772 -4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.040 14.323 -2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.236 14.086 -2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.092 12.462 -3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.052 13.695 -4.326 1.00 0.00 H new ATOM 727 N ARG A 46 9.426 8.004 -4.482 1.00 0.00 N ATOM 728 CA ARG A 46 10.624 7.321 -4.966 1.00 0.00 C ATOM 729 C ARG A 46 10.991 6.119 -4.085 1.00 0.00 C ATOM 730 O ARG A 46 12.002 5.458 -4.323 1.00 0.00 O ATOM 731 CB ARG A 46 11.803 8.288 -4.974 1.00 0.00 C ATOM 732 CG ARG A 46 12.981 7.655 -5.717 1.00 0.00 C ATOM 733 CD ARG A 46 13.918 8.754 -6.220 1.00 0.00 C ATOM 734 NE ARG A 46 14.802 9.212 -5.144 1.00 0.00 N ATOM 735 CZ ARG A 46 15.758 8.430 -4.625 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.947 7.207 -5.061 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.515 8.892 -3.669 1.00 0.00 N ATOM 0 H ARG A 46 9.431 8.218 -3.485 1.00 0.00 H new ATOM 0 HA ARG A 46 10.408 6.965 -5.973 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.516 9.223 -5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.093 8.532 -3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.520 6.978 -5.055 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.618 7.060 -6.555 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.514 8.379 -7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.333 9.592 -6.599 1.00 0.00 H new ATOM 0 HE ARG A 46 14.685 10.157 -4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.361 6.836 -5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.680 6.628 -4.653 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.377 9.841 -3.323 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.245 8.304 -3.268 1.00 0.00 H new ATOM 751 N GLY A 47 10.180 5.842 -3.063 1.00 0.00 N ATOM 752 CA GLY A 47 10.461 4.726 -2.169 1.00 0.00 C ATOM 753 C GLY A 47 10.090 3.395 -2.812 1.00 0.00 C ATOM 754 O GLY A 47 10.745 2.935 -3.747 1.00 0.00 O ATOM 0 H GLY A 47 9.336 6.369 -2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.519 4.724 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.904 4.852 -1.241 1.00 0.00 H new ATOM 758 N ARG A 48 9.035 2.777 -2.289 1.00 0.00 N ATOM 759 CA ARG A 48 8.585 1.487 -2.811 1.00 0.00 C ATOM 760 C ARG A 48 7.086 1.309 -2.586 1.00 0.00 C ATOM 761 O ARG A 48 6.399 2.219 -2.122 1.00 0.00 O ATOM 762 CB ARG A 48 9.340 0.346 -2.117 1.00 0.00 C ATOM 763 CG ARG A 48 10.543 -0.065 -2.969 1.00 0.00 C ATOM 764 CD ARG A 48 10.969 -1.487 -2.599 1.00 0.00 C ATOM 765 NE ARG A 48 11.954 -1.467 -1.515 1.00 0.00 N ATOM 766 CZ ARG A 48 13.242 -1.165 -1.730 1.00 0.00 C ATOM 767 NH1 ARG A 48 13.682 -0.871 -2.929 1.00 0.00 N ATOM 768 NH2 ARG A 48 14.075 -1.163 -0.725 1.00 0.00 N ATOM 0 H ARG A 48 8.481 3.141 -1.514 1.00 0.00 H new ATOM 0 HA ARG A 48 8.789 1.463 -3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.673 0.664 -1.129 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.677 -0.507 -1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.287 -0.015 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.370 0.627 -2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 48 10.097 -2.065 -2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.392 -1.984 -3.472 1.00 0.00 H new ATOM 0 HE ARG A 48 11.650 -1.690 -0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 48 13.040 -0.869 -3.722 1.00 0.00 H new ATOM 0 HH12 ARG A 48 14.666 -0.644 -3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 48 13.744 -1.390 0.213 1.00 0.00 H new ATOM 0 HH22 ARG A 48 15.057 -0.935 -0.877 1.00 0.00 H new ATOM 782 N GLN A 49 6.589 0.117 -2.913 1.00 0.00 N ATOM 783 CA GLN A 49 5.173 -0.185 -2.737 1.00 0.00 C ATOM 784 C GLN A 49 4.948 -0.885 -1.399 1.00 0.00 C ATOM 785 O GLN A 49 5.887 -1.397 -0.789 1.00 0.00 O ATOM 786 CB GLN A 49 4.677 -1.087 -3.865 1.00 0.00 C ATOM 787 CG GLN A 49 4.270 -0.232 -5.065 1.00 0.00 C ATOM 788 CD GLN A 49 5.444 -0.119 -6.033 1.00 0.00 C ATOM 789 OE1 GLN A 49 6.255 0.801 -5.931 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.583 -1.010 -6.976 1.00 0.00 N ATOM 0 H GLN A 49 7.142 -0.649 -3.298 1.00 0.00 H new ATOM 0 HA GLN A 49 4.618 0.753 -2.756 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.460 -1.788 -4.154 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.828 -1.680 -3.524 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.412 -0.678 -5.568 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.964 0.759 -4.731 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.911 -1.772 -7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.364 -0.944 -7.629 1.00 0.00 H new ATOM 799 N VAL A 50 3.696 -0.900 -0.942 1.00 0.00 N ATOM 800 CA VAL A 50 3.381 -1.543 0.335 1.00 0.00 C ATOM 801 C VAL A 50 1.937 -2.050 0.363 1.00 0.00 C ATOM 802 O VAL A 50 0.994 -1.291 0.151 1.00 0.00 O ATOM 803 CB VAL A 50 3.585 -0.551 1.491 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.270 -1.219 2.833 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.037 -0.086 1.509 1.00 0.00 C ATOM 0 H VAL A 50 2.899 -0.484 -1.424 1.00 0.00 H new ATOM 0 HA VAL A 50 4.053 -2.393 0.450 1.00 0.00 H new ATOM 0 HB VAL A 50 2.915 0.296 1.343 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.420 -0.502 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.234 -1.558 2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.932 -2.073 2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.184 0.618 2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.693 -0.946 1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.274 0.403 0.564 1.00 0.00 H new ATOM 815 N CYS A 51 1.788 -3.338 0.667 1.00 0.00 N ATOM 816 CA CYS A 51 0.464 -3.947 0.764 1.00 0.00 C ATOM 817 C CYS A 51 -0.172 -3.555 2.095 1.00 0.00 C ATOM 818 O CYS A 51 0.412 -3.775 3.157 1.00 0.00 O ATOM 819 CB CYS A 51 0.571 -5.476 0.702 1.00 0.00 C ATOM 820 SG CYS A 51 0.370 -6.040 -1.005 1.00 0.00 S ATOM 0 H CYS A 51 2.563 -3.976 0.849 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.145 -3.595 -0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.538 -5.797 1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.192 -5.928 1.336 1.00 0.00 H new ATOM 825 N ALA A 52 -1.364 -2.966 2.039 1.00 0.00 N ATOM 826 CA ALA A 52 -2.036 -2.551 3.268 1.00 0.00 C ATOM 827 C ALA A 52 -3.545 -2.473 3.067 1.00 0.00 C ATOM 828 O ALA A 52 -4.030 -1.887 2.100 1.00 0.00 O ATOM 829 CB ALA A 52 -1.514 -1.186 3.721 1.00 0.00 C ATOM 0 H ALA A 52 -1.875 -2.769 1.178 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.822 -3.297 4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.023 -0.888 4.638 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.442 -1.249 3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.705 -0.447 2.943 1.00 0.00 H new ATOM 835 N ASP A 53 -4.280 -3.065 4.004 1.00 0.00 N ATOM 836 CA ASP A 53 -5.737 -3.052 3.936 1.00 0.00 C ATOM 837 C ASP A 53 -6.270 -1.719 4.447 1.00 0.00 C ATOM 838 O ASP A 53 -5.841 -1.220 5.487 1.00 0.00 O ATOM 839 CB ASP A 53 -6.326 -4.183 4.784 1.00 0.00 C ATOM 840 CG ASP A 53 -6.497 -5.433 3.926 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.800 -5.288 2.753 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.326 -6.518 4.457 1.00 0.00 O ATOM 0 H ASP A 53 -3.895 -3.555 4.812 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.031 -3.194 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.671 -4.397 5.628 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.288 -3.879 5.196 1.00 0.00 H new ATOM 847 N LYS A 54 -7.213 -1.144 3.705 1.00 0.00 N ATOM 848 CA LYS A 54 -7.800 0.138 4.093 1.00 0.00 C ATOM 849 C LYS A 54 -8.446 0.048 5.477 1.00 0.00 C ATOM 850 O LYS A 54 -8.579 1.051 6.179 1.00 0.00 O ATOM 851 CB LYS A 54 -8.860 0.572 3.078 1.00 0.00 C ATOM 852 CG LYS A 54 -9.876 -0.555 2.884 1.00 0.00 C ATOM 853 CD LYS A 54 -11.251 0.043 2.582 1.00 0.00 C ATOM 854 CE LYS A 54 -12.338 -0.982 2.911 1.00 0.00 C ATOM 855 NZ LYS A 54 -13.553 -0.277 3.405 1.00 0.00 N ATOM 0 H LYS A 54 -7.585 -1.539 2.841 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.996 0.873 4.120 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.364 1.474 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.388 0.818 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.563 -1.204 2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.925 -1.173 3.781 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.402 0.949 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.312 0.329 1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.580 -1.568 2.025 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.978 -1.680 3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -14.292 -0.974 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.317 0.264 4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.900 0.372 2.671 1.00 0.00 H new ATOM 869 N SER A 55 -8.844 -1.165 5.865 1.00 0.00 N ATOM 870 CA SER A 55 -9.474 -1.372 7.170 1.00 0.00 C ATOM 871 C SER A 55 -8.566 -0.884 8.302 1.00 0.00 C ATOM 872 O SER A 55 -9.038 -0.540 9.386 1.00 0.00 O ATOM 873 CB SER A 55 -9.783 -2.856 7.379 1.00 0.00 C ATOM 874 OG SER A 55 -11.134 -3.109 7.012 1.00 0.00 O ATOM 0 H SER A 55 -8.743 -2.010 5.302 1.00 0.00 H new ATOM 0 HA SER A 55 -10.400 -0.797 7.188 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.110 -3.468 6.779 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.619 -3.131 8.421 1.00 0.00 H new ATOM 0 HG SER A 55 -11.336 -4.059 7.143 1.00 0.00 H new ATOM 880 N LYS A 56 -7.258 -0.855 8.041 1.00 0.00 N ATOM 881 CA LYS A 56 -6.296 -0.405 9.047 1.00 0.00 C ATOM 882 C LYS A 56 -6.609 1.022 9.491 1.00 0.00 C ATOM 883 O LYS A 56 -7.599 1.617 9.063 1.00 0.00 O ATOM 884 CB LYS A 56 -4.874 -0.452 8.484 1.00 0.00 C ATOM 885 CG LYS A 56 -4.253 -1.820 8.778 1.00 0.00 C ATOM 886 CD LYS A 56 -3.837 -1.887 10.248 1.00 0.00 C ATOM 887 CE LYS A 56 -3.811 -3.347 10.705 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.949 -3.406 12.188 1.00 0.00 N ATOM 0 H LYS A 56 -6.844 -1.135 7.152 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.371 -1.074 9.905 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.891 -0.272 7.409 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.269 0.337 8.930 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.969 -2.611 8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.387 -1.983 8.136 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.853 -1.436 10.379 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.534 -1.315 10.861 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.621 -3.902 10.231 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.878 -3.819 10.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.931 -4.398 12.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.162 -2.890 12.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.850 -2.971 12.470 1.00 0.00 H new ATOM 902 N ASP A 57 -5.757 1.563 10.357 1.00 0.00 N ATOM 903 CA ASP A 57 -5.956 2.920 10.857 1.00 0.00 C ATOM 904 C ASP A 57 -5.058 3.904 10.116 1.00 0.00 C ATOM 905 O ASP A 57 -5.535 4.867 9.514 1.00 0.00 O ATOM 906 CB ASP A 57 -5.644 2.991 12.354 1.00 0.00 C ATOM 907 CG ASP A 57 -6.473 4.098 12.995 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.423 5.212 12.498 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.146 3.817 13.971 1.00 0.00 O ATOM 0 H ASP A 57 -4.931 1.089 10.724 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.999 3.187 10.689 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.866 2.035 12.828 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.582 3.183 12.506 1.00 0.00 H new ATOM 914 N TRP A 58 -3.751 3.658 10.167 1.00 0.00 N ATOM 915 CA TRP A 58 -2.800 4.538 9.495 1.00 0.00 C ATOM 916 C TRP A 58 -3.039 4.535 7.990 1.00 0.00 C ATOM 917 O TRP A 58 -2.813 5.535 7.308 1.00 0.00 O ATOM 918 CB TRP A 58 -1.353 4.118 9.791 1.00 0.00 C ATOM 919 CG TRP A 58 -1.099 2.711 9.334 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.396 1.595 10.040 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.481 2.255 8.095 1.00 0.00 C ATOM 922 NE1 TRP A 58 -1.003 0.485 9.312 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.434 0.840 8.104 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.035 2.926 6.975 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.110 0.119 7.036 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.584 2.207 5.902 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.621 0.807 5.932 1.00 0.00 C ATOM 0 H TRP A 58 -3.331 2.869 10.659 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.954 5.546 9.879 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.663 4.797 9.290 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.159 4.198 10.861 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.864 1.574 11.013 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -1.119 -0.478 9.629 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.009 4.005 6.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.135 -0.960 7.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.980 2.736 5.048 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.044 0.260 5.103 1.00 0.00 H new ATOM 938 N VAL A 59 -3.513 3.405 7.481 1.00 0.00 N ATOM 939 CA VAL A 59 -3.794 3.288 6.058 1.00 0.00 C ATOM 940 C VAL A 59 -5.056 4.069 5.716 1.00 0.00 C ATOM 941 O VAL A 59 -5.112 4.780 4.715 1.00 0.00 O ATOM 942 CB VAL A 59 -3.976 1.819 5.674 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.182 1.695 4.162 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.720 1.046 6.080 1.00 0.00 C ATOM 0 H VAL A 59 -3.709 2.565 8.026 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.953 3.697 5.498 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.849 1.413 6.185 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.311 0.646 3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.070 2.255 3.869 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.312 2.096 3.642 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.836 -0.004 5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.855 1.459 5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.572 1.131 7.157 1.00 0.00 H new ATOM 954 N LYS A 60 -6.068 3.934 6.569 1.00 0.00 N ATOM 955 CA LYS A 60 -7.335 4.633 6.357 1.00 0.00 C ATOM 956 C LYS A 60 -7.113 6.137 6.224 1.00 0.00 C ATOM 957 O LYS A 60 -7.827 6.820 5.489 1.00 0.00 O ATOM 958 CB LYS A 60 -8.290 4.372 7.524 1.00 0.00 C ATOM 959 CG LYS A 60 -9.707 4.792 7.127 1.00 0.00 C ATOM 960 CD LYS A 60 -10.712 4.197 8.117 1.00 0.00 C ATOM 961 CE LYS A 60 -12.121 4.674 7.763 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.659 3.848 6.645 1.00 0.00 N ATOM 0 H LYS A 60 -6.038 3.353 7.407 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.772 4.253 5.433 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.274 3.316 7.792 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.967 4.929 8.404 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.787 5.879 7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.930 4.450 6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.667 3.108 8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.459 4.499 9.133 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.772 4.596 8.633 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.099 5.725 7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.617 4.172 6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.042 3.944 5.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.694 2.850 6.936 1.00 0.00 H new ATOM 976 N LYS A 61 -6.110 6.647 6.934 1.00 0.00 N ATOM 977 CA LYS A 61 -5.807 8.073 6.871 1.00 0.00 C ATOM 978 C LYS A 61 -5.100 8.399 5.561 1.00 0.00 C ATOM 979 O LYS A 61 -5.320 9.455 4.967 1.00 0.00 O ATOM 980 CB LYS A 61 -4.916 8.490 8.042 1.00 0.00 C ATOM 981 CG LYS A 61 -5.789 8.819 9.255 1.00 0.00 C ATOM 982 CD LYS A 61 -4.933 9.487 10.335 1.00 0.00 C ATOM 983 CE LYS A 61 -4.568 10.905 9.892 1.00 0.00 C ATOM 984 NZ LYS A 61 -3.890 11.615 11.013 1.00 0.00 N ATOM 0 H LYS A 61 -5.503 6.105 7.549 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.747 8.623 6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.221 7.687 8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.317 9.357 7.766 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.604 9.481 8.961 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.243 7.909 9.647 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.478 9.518 11.278 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.028 8.905 10.509 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.913 10.869 9.021 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.465 11.447 9.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.641 12.579 10.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.529 11.661 11.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.026 11.101 11.277 1.00 0.00 H new ATOM 998 N LEU A 62 -4.254 7.476 5.113 1.00 0.00 N ATOM 999 CA LEU A 62 -3.528 7.673 3.863 1.00 0.00 C ATOM 1000 C LEU A 62 -4.488 7.600 2.688 1.00 0.00 C ATOM 1001 O LEU A 62 -4.427 8.411 1.764 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.457 6.603 3.686 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.329 6.635 4.714 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.797 5.219 4.922 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.200 7.536 4.206 1.00 0.00 C ATOM 0 H LEU A 62 -4.056 6.596 5.589 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.055 8.654 3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.935 5.624 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.023 6.707 2.691 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.706 7.026 5.659 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.009 5.237 5.656 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.601 4.577 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.418 4.830 3.977 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.605 7.559 4.940 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.180 7.146 3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.581 8.546 4.054 1.00 0.00 H new ATOM 1017 N MET A 63 -5.382 6.614 2.736 1.00 0.00 N ATOM 1018 CA MET A 63 -6.366 6.434 1.668 1.00 0.00 C ATOM 1019 C MET A 63 -7.182 7.709 1.477 1.00 0.00 C ATOM 1020 O MET A 63 -7.448 8.136 0.353 1.00 0.00 O ATOM 1021 CB MET A 63 -7.323 5.286 1.999 1.00 0.00 C ATOM 1022 CG MET A 63 -6.559 3.956 2.041 1.00 0.00 C ATOM 1023 SD MET A 63 -5.901 3.563 0.401 1.00 0.00 S ATOM 1024 CE MET A 63 -7.383 2.766 -0.262 1.00 0.00 C ATOM 0 H MET A 63 -5.446 5.934 3.494 1.00 0.00 H new ATOM 0 HA MET A 63 -5.822 6.201 0.752 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.803 5.469 2.960 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.115 5.236 1.252 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.744 4.018 2.763 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.221 3.158 2.376 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.125 2.211 -1.164 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.791 2.081 0.481 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.127 3.525 -0.504 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.567 8.313 2.594 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.345 9.547 2.553 1.00 0.00 C ATOM 1036 C GLN A 64 -7.436 10.742 2.275 1.00 0.00 C ATOM 1037 O GLN A 64 -7.852 11.729 1.666 1.00 0.00 O ATOM 1038 CB GLN A 64 -9.068 9.771 3.883 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.194 10.787 3.689 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.475 11.495 5.010 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -10.196 12.685 5.155 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.015 10.827 5.992 1.00 0.00 N ATOM 0 H GLN A 64 -7.356 7.973 3.532 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.079 9.454 1.753 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.474 8.829 4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.365 10.131 4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.914 11.514 2.927 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -11.094 10.285 3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.246 9.841 5.872 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.206 11.291 6.880 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.188 10.644 2.732 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.224 11.722 2.532 1.00 0.00 C ATOM 1053 C GLN A 65 -4.767 11.778 1.077 1.00 0.00 C ATOM 1054 O GLN A 65 -4.468 12.848 0.548 1.00 0.00 O ATOM 1055 CB GLN A 65 -4.003 11.514 3.430 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.268 12.130 4.809 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.575 13.486 4.911 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -4.188 14.475 5.308 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.319 13.589 4.571 1.00 0.00 N ATOM 0 H GLN A 65 -5.824 9.837 3.238 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.714 12.661 2.789 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.790 10.450 3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.124 11.974 2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.340 12.247 4.965 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.902 11.465 5.591 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.811 12.768 4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.846 14.490 4.635 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.719 10.614 0.434 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.301 10.543 -0.961 1.00 0.00 C ATOM 1070 C LEU A 66 -5.511 10.245 -1.846 1.00 0.00 C ATOM 1071 O LEU A 66 -6.457 9.593 -1.404 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.257 9.442 -1.150 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.999 9.589 -0.292 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.001 8.487 -0.650 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.361 10.956 -0.553 1.00 0.00 C ATOM 0 H LEU A 66 -4.962 9.716 0.853 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.864 11.501 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.720 8.481 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.962 9.418 -2.199 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.268 9.506 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.106 8.594 -0.037 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.453 7.513 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.732 8.568 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.465 11.062 0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.094 11.038 -1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.070 11.743 -0.296 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.507 10.708 -3.104 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.637 10.455 -4.010 1.00 0.00 C ATOM 1089 C PRO A 67 -6.636 9.011 -4.518 1.00 0.00 C ATOM 1090 O PRO A 67 -7.318 8.153 -3.955 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.403 11.469 -5.127 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.919 11.811 -5.108 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.399 11.491 -3.702 1.00 0.00 C ATOM 0 HA PRO A 67 -7.612 10.568 -3.537 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.692 11.054 -6.093 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.008 12.362 -4.971 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.381 11.232 -5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.763 12.863 -5.346 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.473 10.918 -3.736 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.193 12.397 -3.133 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.849 8.737 -5.563 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.762 7.383 -6.105 1.00 0.00 C ATOM 1103 C VAL A 68 -4.802 7.361 -7.303 1.00 0.00 C ATOM 1104 O VAL A 68 -4.340 8.404 -7.765 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.181 6.846 -6.476 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.484 6.942 -7.983 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.290 5.386 -6.029 1.00 0.00 C ATOM 0 H VAL A 68 -5.271 9.427 -6.043 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.359 6.714 -5.344 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.912 7.471 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.484 6.554 -8.179 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.431 7.984 -8.299 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.752 6.356 -8.539 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.277 5.000 -6.283 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.528 4.793 -6.534 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.143 5.324 -4.951 1.00 0.00 H new ATOM 1117 N THR A 69 -4.515 6.161 -7.795 1.00 0.00 N ATOM 1118 CA THR A 69 -3.614 6.015 -8.937 1.00 0.00 C ATOM 1119 C THR A 69 -4.359 6.311 -10.237 1.00 0.00 C ATOM 1120 O THR A 69 -4.050 7.273 -10.941 1.00 0.00 O ATOM 1121 CB THR A 69 -3.039 4.595 -8.999 1.00 0.00 C ATOM 1122 OG1 THR A 69 -3.923 3.693 -8.338 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.662 4.566 -8.325 1.00 0.00 C ATOM 0 H THR A 69 -4.886 5.285 -7.428 1.00 0.00 H new ATOM 0 HA THR A 69 -2.796 6.725 -8.813 1.00 0.00 H new ATOM 0 HB THR A 69 -2.932 4.292 -10.041 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.278 3.049 -8.986 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.256 3.556 -8.371 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.990 5.251 -8.841 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.760 4.871 -7.283 1.00 0.00 H new