USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 38 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0695 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0463 USER MOD Single : A 18 GLN : amide:sc= 1.44 K(o=1.4,f=-4.7!) USER MOD Single : A 24 LYS NZ :NH3+ -109:sc= -0.0441 (180deg=-2.04) USER MOD Single : A 27 HIS : no HD1:sc= -0.0631 X(o=-0.063,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= -0.366 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= -0.0244 (180deg=-0.0824) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.423 K(o=0.42,f=-0.9) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0268 X(o=-0.027,f=-0.29) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 12.228 1.387 -4.522 1.00 33.21 N ATOM 173 CA ALA A 13 12.012 1.566 -3.082 1.00 53.52 C ATOM 174 C ALA A 13 11.244 0.412 -2.429 1.00 32.33 C ATOM 175 O ALA A 13 11.337 0.228 -1.220 1.00 1.42 O ATOM 176 CB ALA A 13 11.215 2.854 -2.826 1.00 2.44 C ATOM 0 HA ALA A 13 13.007 1.608 -2.639 1.00 53.52 H new ATOM 0 HB1 ALA A 13 11.059 2.979 -1.754 1.00 2.44 H new ATOM 0 HB2 ALA A 13 11.770 3.708 -3.214 1.00 2.44 H new ATOM 0 HB3 ALA A 13 10.249 2.790 -3.328 1.00 2.44 H new ATOM 182 N PHE A 14 10.473 -0.350 -3.200 1.00 73.21 N ATOM 183 CA PHE A 14 9.631 -1.436 -2.735 1.00 64.32 C ATOM 184 C PHE A 14 9.902 -2.631 -3.641 1.00 35.11 C ATOM 185 O PHE A 14 10.332 -2.450 -4.789 1.00 63.31 O ATOM 186 CB PHE A 14 8.171 -0.991 -2.809 1.00 34.31 C ATOM 187 CG PHE A 14 7.821 0.179 -1.900 1.00 43.43 C ATOM 188 CD1 PHE A 14 8.122 1.510 -2.258 1.00 60.12 C ATOM 189 CD2 PHE A 14 7.104 -0.058 -0.720 1.00 63.03 C ATOM 190 CE1 PHE A 14 7.707 2.585 -1.445 1.00 72.40 C ATOM 191 CE2 PHE A 14 6.617 1.009 0.049 1.00 3.42 C ATOM 192 CZ PHE A 14 6.920 2.334 -0.306 1.00 61.42 C ATOM 0 H PHE A 14 10.419 -0.217 -4.210 1.00 73.21 H new ATOM 0 HA PHE A 14 9.843 -1.710 -1.701 1.00 64.32 H new ATOM 0 HB2 PHE A 14 7.940 -0.717 -3.838 1.00 34.31 H new ATOM 0 HB3 PHE A 14 7.533 -1.837 -2.553 1.00 34.31 H new ATOM 0 HD1 PHE A 14 8.676 1.708 -3.164 1.00 60.12 H new ATOM 0 HD2 PHE A 14 6.924 -1.073 -0.399 1.00 63.03 H new ATOM 0 HE1 PHE A 14 7.992 3.596 -1.695 1.00 72.40 H new ATOM 0 HE2 PHE A 14 6.007 0.811 0.918 1.00 3.42 H new ATOM 0 HZ PHE A 14 6.551 3.155 0.291 1.00 61.42 H new ATOM 201 N THR A 15 9.683 -3.843 -3.141 1.00 64.03 N ATOM 202 CA THR A 15 9.817 -5.027 -3.972 1.00 70.45 C ATOM 203 C THR A 15 8.457 -5.320 -4.608 1.00 71.13 C ATOM 204 O THR A 15 7.456 -4.677 -4.287 1.00 73.10 O ATOM 205 CB THR A 15 10.426 -6.196 -3.184 1.00 1.21 C ATOM 206 OG1 THR A 15 9.488 -6.732 -2.278 1.00 25.21 O ATOM 207 CG2 THR A 15 11.689 -5.789 -2.419 1.00 44.52 C ATOM 0 H THR A 15 9.415 -4.027 -2.174 1.00 64.03 H new ATOM 0 HA THR A 15 10.526 -4.860 -4.783 1.00 70.45 H new ATOM 0 HB THR A 15 10.703 -6.952 -3.919 1.00 1.21 H new ATOM 0 HG1 THR A 15 9.895 -7.476 -1.788 1.00 25.21 H new ATOM 0 HG21 THR A 15 12.081 -6.651 -1.878 1.00 44.52 H new ATOM 0 HG22 THR A 15 12.440 -5.430 -3.122 1.00 44.52 H new ATOM 0 HG23 THR A 15 11.446 -4.997 -1.711 1.00 44.52 H new ATOM 215 N SER A 16 8.408 -6.285 -5.524 1.00 62.15 N ATOM 216 CA SER A 16 7.160 -6.716 -6.132 1.00 21.04 C ATOM 217 C SER A 16 6.207 -7.284 -5.083 1.00 10.24 C ATOM 218 O SER A 16 4.996 -7.103 -5.186 1.00 54.53 O ATOM 219 CB SER A 16 7.472 -7.771 -7.195 1.00 31.20 C ATOM 220 OG SER A 16 8.492 -8.637 -6.722 1.00 13.53 O ATOM 0 H SER A 16 9.230 -6.785 -5.861 1.00 62.15 H new ATOM 0 HA SER A 16 6.669 -5.859 -6.592 1.00 21.04 H new ATOM 0 HB2 SER A 16 6.574 -8.343 -7.428 1.00 31.20 H new ATOM 0 HB3 SER A 16 7.791 -7.288 -8.119 1.00 31.20 H new ATOM 0 HG SER A 16 8.689 -9.313 -7.404 1.00 13.53 H new ATOM 225 N GLU A 17 6.775 -7.973 -4.095 1.00 3.20 N ATOM 226 CA GLU A 17 6.083 -8.667 -3.043 1.00 12.54 C ATOM 227 C GLU A 17 5.468 -7.659 -2.089 1.00 53.22 C ATOM 228 O GLU A 17 4.263 -7.720 -1.847 1.00 63.10 O ATOM 229 CB GLU A 17 7.110 -9.602 -2.407 1.00 10.20 C ATOM 230 CG GLU A 17 6.489 -10.545 -1.389 1.00 13.43 C ATOM 231 CD GLU A 17 7.448 -11.694 -1.097 1.00 71.42 C ATOM 232 OE1 GLU A 17 8.494 -11.468 -0.452 1.00 24.42 O ATOM 233 OE2 GLU A 17 7.210 -12.816 -1.602 1.00 50.22 O ATOM 0 H GLU A 17 7.788 -8.059 -4.015 1.00 3.20 H new ATOM 0 HA GLU A 17 5.243 -9.267 -3.394 1.00 12.54 H new ATOM 0 HB2 GLU A 17 7.597 -10.186 -3.188 1.00 10.20 H new ATOM 0 HB3 GLU A 17 7.885 -9.009 -1.922 1.00 10.20 H new ATOM 0 HG2 GLU A 17 6.263 -10.005 -0.470 1.00 13.43 H new ATOM 0 HG3 GLU A 17 5.545 -10.935 -1.769 1.00 13.43 H new ATOM 238 N GLN A 18 6.277 -6.687 -1.651 1.00 33.05 N ATOM 239 CA GLN A 18 5.838 -5.548 -0.862 1.00 74.23 C ATOM 240 C GLN A 18 4.675 -4.843 -1.573 1.00 13.53 C ATOM 241 O GLN A 18 3.640 -4.600 -0.965 1.00 42.20 O ATOM 242 CB GLN A 18 7.040 -4.617 -0.611 1.00 10.51 C ATOM 243 CG GLN A 18 8.031 -5.259 0.381 1.00 22.12 C ATOM 244 CD GLN A 18 9.274 -4.422 0.674 1.00 0.52 C ATOM 245 OE1 GLN A 18 9.749 -3.657 -0.165 1.00 62.12 O ATOM 246 NE2 GLN A 18 9.815 -4.560 1.875 1.00 42.33 N ATOM 0 H GLN A 18 7.278 -6.678 -1.844 1.00 33.05 H new ATOM 0 HA GLN A 18 5.464 -5.871 0.110 1.00 74.23 H new ATOM 0 HB2 GLN A 18 7.546 -4.407 -1.553 1.00 10.51 H new ATOM 0 HB3 GLN A 18 6.691 -3.663 -0.217 1.00 10.51 H new ATOM 0 HG2 GLN A 18 7.511 -5.453 1.319 1.00 22.12 H new ATOM 0 HG3 GLN A 18 8.345 -6.225 -0.014 1.00 22.12 H new ATOM 0 HE21 GLN A 18 9.400 -5.202 2.551 1.00 42.33 H new ATOM 0 HE22 GLN A 18 10.647 -4.025 2.124 1.00 42.33 H new ATOM 253 N LEU A 19 4.815 -4.552 -2.869 1.00 65.20 N ATOM 254 CA LEU A 19 3.813 -3.838 -3.662 1.00 5.55 C ATOM 255 C LEU A 19 2.512 -4.608 -3.896 1.00 13.12 C ATOM 256 O LEU A 19 1.543 -3.968 -4.308 1.00 44.24 O ATOM 257 CB LEU A 19 4.407 -3.518 -5.043 1.00 42.30 C ATOM 258 CG LEU A 19 5.364 -2.324 -5.069 1.00 44.52 C ATOM 259 CD1 LEU A 19 6.056 -2.277 -6.435 1.00 22.22 C ATOM 260 CD2 LEU A 19 4.630 -1.009 -4.811 1.00 51.51 C ATOM 0 H LEU A 19 5.643 -4.811 -3.405 1.00 65.20 H new ATOM 0 HA LEU A 19 3.563 -2.949 -3.083 1.00 5.55 H new ATOM 0 HB2 LEU A 19 4.937 -4.398 -5.408 1.00 42.30 H new ATOM 0 HB3 LEU A 19 3.590 -3.326 -5.739 1.00 42.30 H new ATOM 0 HG LEU A 19 6.100 -2.449 -4.275 1.00 44.52 H new ATOM 0 HD11 LEU A 19 6.741 -1.430 -6.467 1.00 22.22 H new ATOM 0 HD12 LEU A 19 6.613 -3.201 -6.593 1.00 22.22 H new ATOM 0 HD13 LEU A 19 5.307 -2.167 -7.219 1.00 22.22 H new ATOM 0 HD21 LEU A 19 5.342 -0.184 -4.837 1.00 51.51 H new ATOM 0 HD22 LEU A 19 3.872 -0.859 -5.580 1.00 51.51 H new ATOM 0 HD23 LEU A 19 4.152 -1.045 -3.832 1.00 51.51 H new ATOM 271 N LEU A 20 2.482 -5.932 -3.726 1.00 65.34 N ATOM 272 CA LEU A 20 1.282 -6.743 -3.956 1.00 32.02 C ATOM 273 C LEU A 20 0.562 -7.045 -2.641 1.00 42.54 C ATOM 274 O LEU A 20 -0.659 -7.174 -2.639 1.00 45.40 O ATOM 275 CB LEU A 20 1.657 -8.012 -4.744 1.00 72.31 C ATOM 276 CG LEU A 20 0.452 -8.932 -5.064 1.00 22.24 C ATOM 277 CD1 LEU A 20 0.593 -9.539 -6.465 1.00 32.11 C ATOM 278 CD2 LEU A 20 0.317 -10.100 -4.077 1.00 32.12 C ATOM 0 H LEU A 20 3.291 -6.474 -3.424 1.00 65.34 H new ATOM 0 HA LEU A 20 0.572 -6.180 -4.563 1.00 32.02 H new ATOM 0 HB2 LEU A 20 2.136 -7.719 -5.678 1.00 72.31 H new ATOM 0 HB3 LEU A 20 2.392 -8.579 -4.173 1.00 72.31 H new ATOM 0 HG LEU A 20 -0.431 -8.296 -4.991 1.00 22.24 H new ATOM 0 HD11 LEU A 20 -0.263 -10.182 -6.671 1.00 32.11 H new ATOM 0 HD12 LEU A 20 0.633 -8.740 -7.205 1.00 32.11 H new ATOM 0 HD13 LEU A 20 1.509 -10.127 -6.516 1.00 32.11 H new ATOM 0 HD21 LEU A 20 -0.544 -10.710 -4.351 1.00 32.12 H new ATOM 0 HD22 LEU A 20 1.220 -10.710 -4.110 1.00 32.12 H new ATOM 0 HD23 LEU A 20 0.179 -9.710 -3.068 1.00 32.12 H new ATOM 289 N GLU A 21 1.289 -7.129 -1.528 1.00 5.31 N ATOM 290 CA GLU A 21 0.711 -7.262 -0.194 1.00 53.22 C ATOM 291 C GLU A 21 0.086 -5.946 0.281 1.00 31.12 C ATOM 292 O GLU A 21 -0.926 -5.931 0.977 1.00 33.23 O ATOM 293 CB GLU A 21 1.811 -7.726 0.763 1.00 70.34 C ATOM 294 CG GLU A 21 1.878 -9.261 0.745 1.00 52.42 C ATOM 295 CD GLU A 21 0.689 -9.903 1.474 1.00 50.51 C ATOM 296 OE1 GLU A 21 0.152 -9.334 2.454 1.00 70.12 O ATOM 297 OE2 GLU A 21 0.290 -11.008 1.052 1.00 1.41 O ATOM 0 H GLU A 21 2.309 -7.106 -1.529 1.00 5.31 H new ATOM 0 HA GLU A 21 -0.093 -7.997 -0.219 1.00 53.22 H new ATOM 0 HB2 GLU A 21 2.771 -7.304 0.465 1.00 70.34 H new ATOM 0 HB3 GLU A 21 1.606 -7.370 1.773 1.00 70.34 H new ATOM 0 HG2 GLU A 21 1.900 -9.610 -0.287 1.00 52.42 H new ATOM 0 HG3 GLU A 21 2.807 -9.588 1.212 1.00 52.42 H new ATOM 302 N LEU A 22 0.647 -4.821 -0.149 1.00 63.22 N ATOM 303 CA LEU A 22 0.190 -3.495 0.238 1.00 63.41 C ATOM 304 C LEU A 22 -1.236 -3.233 -0.244 1.00 43.42 C ATOM 305 O LEU A 22 -2.047 -2.645 0.471 1.00 12.11 O ATOM 306 CB LEU A 22 1.211 -2.483 -0.311 1.00 71.10 C ATOM 307 CG LEU A 22 2.103 -1.829 0.768 1.00 14.11 C ATOM 308 CD1 LEU A 22 2.652 -2.763 1.859 1.00 62.23 C ATOM 309 CD2 LEU A 22 3.301 -1.141 0.099 1.00 22.24 C ATOM 0 H LEU A 22 1.444 -4.807 -0.786 1.00 63.22 H new ATOM 0 HA LEU A 22 0.139 -3.400 1.323 1.00 63.41 H new ATOM 0 HB2 LEU A 22 1.849 -2.987 -1.037 1.00 71.10 H new ATOM 0 HB3 LEU A 22 0.676 -1.699 -0.847 1.00 71.10 H new ATOM 0 HG LEU A 22 1.434 -1.134 1.275 1.00 14.11 H new ATOM 0 HD11 LEU A 22 3.262 -2.189 2.556 1.00 62.23 H new ATOM 0 HD12 LEU A 22 1.822 -3.222 2.396 1.00 62.23 H new ATOM 0 HD13 LEU A 22 3.262 -3.541 1.399 1.00 62.23 H new ATOM 0 HD21 LEU A 22 3.929 -0.680 0.862 1.00 22.24 H new ATOM 0 HD22 LEU A 22 3.883 -1.879 -0.453 1.00 22.24 H new ATOM 0 HD23 LEU A 22 2.943 -0.374 -0.588 1.00 22.24 H new ATOM 320 N GLU A 23 -1.564 -3.686 -1.451 1.00 72.40 N ATOM 321 CA GLU A 23 -2.905 -3.550 -1.997 1.00 45.30 C ATOM 322 C GLU A 23 -3.849 -4.656 -1.543 1.00 53.40 C ATOM 323 O GLU A 23 -5.068 -4.480 -1.622 1.00 50.34 O ATOM 324 CB GLU A 23 -2.818 -3.470 -3.514 1.00 64.41 C ATOM 325 CG GLU A 23 -2.063 -4.618 -4.180 1.00 14.25 C ATOM 326 CD GLU A 23 -2.366 -4.589 -5.674 1.00 34.13 C ATOM 327 OE1 GLU A 23 -1.743 -3.797 -6.414 1.00 61.11 O ATOM 328 OE2 GLU A 23 -3.309 -5.290 -6.109 1.00 5.12 O ATOM 0 H GLU A 23 -0.907 -4.156 -2.074 1.00 72.40 H new ATOM 0 HA GLU A 23 -3.337 -2.628 -1.608 1.00 45.30 H new ATOM 0 HB2 GLU A 23 -3.829 -3.437 -3.919 1.00 64.41 H new ATOM 0 HB3 GLU A 23 -2.335 -2.532 -3.786 1.00 64.41 H new ATOM 0 HG2 GLU A 23 -0.991 -4.518 -4.008 1.00 14.25 H new ATOM 0 HG3 GLU A 23 -2.367 -5.572 -3.750 1.00 14.25 H new ATOM 333 N LYS A 24 -3.313 -5.768 -1.043 1.00 43.43 N ATOM 334 CA LYS A 24 -4.054 -6.779 -0.314 1.00 43.32 C ATOM 335 C LYS A 24 -4.812 -6.079 0.810 1.00 30.31 C ATOM 336 O LYS A 24 -6.042 -6.094 0.809 1.00 42.42 O ATOM 337 CB LYS A 24 -3.067 -7.855 0.191 1.00 32.14 C ATOM 338 CG LYS A 24 -3.538 -9.284 -0.057 1.00 33.25 C ATOM 339 CD LYS A 24 -2.992 -9.899 -1.354 1.00 44.21 C ATOM 340 CE LYS A 24 -3.456 -9.113 -2.583 1.00 65.32 C ATOM 341 NZ LYS A 24 -2.979 -9.711 -3.844 1.00 54.43 N ATOM 0 H LYS A 24 -2.322 -5.991 -1.140 1.00 43.43 H new ATOM 0 HA LYS A 24 -4.783 -7.292 -0.940 1.00 43.32 H new ATOM 0 HB2 LYS A 24 -2.104 -7.710 -0.298 1.00 32.14 H new ATOM 0 HB3 LYS A 24 -2.907 -7.715 1.260 1.00 32.14 H new ATOM 0 HG2 LYS A 24 -3.237 -9.907 0.785 1.00 33.25 H new ATOM 0 HG3 LYS A 24 -4.627 -9.297 -0.090 1.00 33.25 H new ATOM 0 HD2 LYS A 24 -1.903 -9.915 -1.320 1.00 44.21 H new ATOM 0 HD3 LYS A 24 -3.324 -10.934 -1.436 1.00 44.21 H new ATOM 0 HE2 LYS A 24 -4.545 -9.069 -2.594 1.00 65.32 H new ATOM 0 HE3 LYS A 24 -3.097 -8.086 -2.512 1.00 65.32 H new ATOM 0 HZ1 LYS A 24 -2.248 -9.101 -4.262 1.00 54.43 H new ATOM 0 HZ2 LYS A 24 -2.578 -10.651 -3.652 1.00 54.43 H new ATOM 0 HZ3 LYS A 24 -3.775 -9.802 -4.508 1.00 54.43 H new ATOM 351 N GLU A 25 -4.110 -5.398 1.715 1.00 24.25 N ATOM 352 CA GLU A 25 -4.719 -4.742 2.871 1.00 43.14 C ATOM 353 C GLU A 25 -5.649 -3.591 2.478 1.00 41.13 C ATOM 354 O GLU A 25 -6.676 -3.378 3.128 1.00 10.54 O ATOM 355 CB GLU A 25 -3.602 -4.248 3.815 1.00 45.24 C ATOM 356 CG GLU A 25 -3.546 -4.929 5.188 1.00 61.42 C ATOM 357 CD GLU A 25 -3.857 -6.420 5.153 1.00 24.03 C ATOM 358 OE1 GLU A 25 -2.973 -7.213 4.767 1.00 44.13 O ATOM 359 OE2 GLU A 25 -5.024 -6.771 5.454 1.00 22.05 O ATOM 0 H GLU A 25 -3.097 -5.285 1.666 1.00 24.25 H new ATOM 0 HA GLU A 25 -5.344 -5.474 3.383 1.00 43.14 H new ATOM 0 HB2 GLU A 25 -2.642 -4.391 3.319 1.00 45.24 H new ATOM 0 HB3 GLU A 25 -3.726 -3.176 3.966 1.00 45.24 H new ATOM 0 HG2 GLU A 25 -2.553 -4.785 5.613 1.00 61.42 H new ATOM 0 HG3 GLU A 25 -4.253 -4.436 5.856 1.00 61.42 H new ATOM 364 N PHE A 26 -5.328 -2.859 1.404 1.00 33.21 N ATOM 365 CA PHE A 26 -6.082 -1.661 1.028 1.00 62.44 C ATOM 366 C PHE A 26 -7.511 -2.020 0.619 1.00 11.33 C ATOM 367 O PHE A 26 -8.410 -1.176 0.666 1.00 51.20 O ATOM 368 CB PHE A 26 -5.356 -0.892 -0.095 1.00 62.02 C ATOM 369 CG PHE A 26 -5.977 0.452 -0.471 1.00 50.20 C ATOM 370 CD1 PHE A 26 -6.174 1.441 0.513 1.00 70.12 C ATOM 371 CD2 PHE A 26 -6.374 0.726 -1.796 1.00 5.14 C ATOM 372 CE1 PHE A 26 -6.763 2.675 0.182 1.00 31.42 C ATOM 373 CE2 PHE A 26 -6.968 1.961 -2.125 1.00 22.43 C ATOM 374 CZ PHE A 26 -7.162 2.944 -1.138 1.00 21.34 C ATOM 0 H PHE A 26 -4.550 -3.077 0.781 1.00 33.21 H new ATOM 0 HA PHE A 26 -6.142 -1.008 1.899 1.00 62.44 H new ATOM 0 HB2 PHE A 26 -4.323 -0.724 0.211 1.00 62.02 H new ATOM 0 HB3 PHE A 26 -5.327 -1.522 -0.984 1.00 62.02 H new ATOM 0 HD1 PHE A 26 -5.870 1.250 1.532 1.00 70.12 H new ATOM 0 HD2 PHE A 26 -6.222 -0.017 -2.565 1.00 5.14 H new ATOM 0 HE1 PHE A 26 -6.910 3.421 0.949 1.00 31.42 H new ATOM 0 HE2 PHE A 26 -7.276 2.154 -3.142 1.00 22.43 H new ATOM 0 HZ PHE A 26 -7.612 3.893 -1.391 1.00 21.34 H new ATOM 383 N HIS A 27 -7.734 -3.273 0.221 1.00 53.54 N ATOM 384 CA HIS A 27 -9.021 -3.780 -0.196 1.00 34.44 C ATOM 385 C HIS A 27 -9.997 -3.864 0.984 1.00 54.32 C ATOM 386 O HIS A 27 -11.132 -3.403 0.841 1.00 70.30 O ATOM 387 CB HIS A 27 -8.812 -5.134 -0.883 1.00 71.24 C ATOM 388 CG HIS A 27 -9.410 -5.214 -2.265 1.00 25.35 C ATOM 389 ND1 HIS A 27 -8.767 -5.714 -3.371 1.00 24.02 N ATOM 390 CD2 HIS A 27 -10.665 -4.827 -2.655 1.00 11.31 C ATOM 391 CE1 HIS A 27 -9.599 -5.614 -4.415 1.00 23.05 C ATOM 392 NE2 HIS A 27 -10.775 -5.082 -4.030 1.00 33.24 N ATOM 0 H HIS A 27 -6.996 -3.976 0.182 1.00 53.54 H new ATOM 0 HA HIS A 27 -9.478 -3.093 -0.909 1.00 34.44 H new ATOM 0 HB2 HIS A 27 -7.743 -5.337 -0.948 1.00 71.24 H new ATOM 0 HB3 HIS A 27 -9.248 -5.917 -0.263 1.00 71.24 H new ATOM 0 HD2 HIS A 27 -11.429 -4.403 -2.020 1.00 11.31 H new ATOM 0 HE1 HIS A 27 -9.361 -5.917 -5.424 1.00 23.05 H new ATOM 0 HE2 HIS A 27 -11.586 -4.900 -4.622 1.00 33.24 H new ATOM 399 N CYS A 28 -9.579 -4.373 2.151 1.00 12.14 N ATOM 400 CA CYS A 28 -10.433 -4.448 3.333 1.00 43.12 C ATOM 401 C CYS A 28 -10.464 -3.072 3.986 1.00 65.22 C ATOM 402 O CYS A 28 -11.543 -2.494 4.141 1.00 4.42 O ATOM 403 CB CYS A 28 -9.942 -5.540 4.301 1.00 33.15 C ATOM 404 SG CYS A 28 -11.051 -5.697 5.734 1.00 65.13 S ATOM 0 H CYS A 28 -8.640 -4.743 2.297 1.00 12.14 H new ATOM 0 HA CYS A 28 -11.447 -4.730 3.049 1.00 43.12 H new ATOM 0 HB2 CYS A 28 -9.883 -6.494 3.777 1.00 33.15 H new ATOM 0 HB3 CYS A 28 -8.935 -5.301 4.642 1.00 33.15 H new ATOM 0 HG CYS A 28 -10.607 -6.627 6.526 1.00 65.13 H new ATOM 409 N LYS A 29 -9.292 -2.524 4.331 1.00 3.05 N ATOM 410 CA LYS A 29 -9.192 -1.314 5.133 1.00 21.11 C ATOM 411 C LYS A 29 -8.520 -0.229 4.307 1.00 14.35 C ATOM 412 O LYS A 29 -7.307 -0.259 4.101 1.00 11.11 O ATOM 413 CB LYS A 29 -8.446 -1.598 6.455 1.00 34.43 C ATOM 414 CG LYS A 29 -9.131 -2.632 7.366 1.00 25.12 C ATOM 415 CD LYS A 29 -10.409 -2.138 8.060 1.00 72.20 C ATOM 416 CE LYS A 29 -11.238 -3.290 8.643 1.00 73.33 C ATOM 417 NZ LYS A 29 -10.515 -4.106 9.645 1.00 12.13 N ATOM 0 H LYS A 29 -8.390 -2.913 4.058 1.00 3.05 H new ATOM 0 HA LYS A 29 -10.186 -0.964 5.410 1.00 21.11 H new ATOM 0 HB2 LYS A 29 -7.440 -1.948 6.222 1.00 34.43 H new ATOM 0 HB3 LYS A 29 -8.339 -0.663 7.005 1.00 34.43 H new ATOM 0 HG2 LYS A 29 -9.375 -3.513 6.772 1.00 25.12 H new ATOM 0 HG3 LYS A 29 -8.420 -2.949 8.129 1.00 25.12 H new ATOM 0 HD2 LYS A 29 -10.142 -1.446 8.858 1.00 72.20 H new ATOM 0 HD3 LYS A 29 -11.016 -1.582 7.346 1.00 72.20 H new ATOM 0 HE2 LYS A 29 -12.137 -2.880 9.104 1.00 73.33 H new ATOM 0 HE3 LYS A 29 -11.564 -3.938 7.829 1.00 73.33 H new ATOM 0 HZ1 LYS A 29 -11.139 -4.862 9.992 1.00 12.13 H new ATOM 0 HZ2 LYS A 29 -9.671 -4.527 9.206 1.00 12.13 H new ATOM 0 HZ3 LYS A 29 -10.227 -3.502 10.441 1.00 12.13 H new ATOM 427 N LYS A 30 -9.296 0.765 3.854 1.00 25.41 N ATOM 428 CA LYS A 30 -8.723 1.928 3.175 1.00 12.03 C ATOM 429 C LYS A 30 -7.638 2.569 4.042 1.00 54.04 C ATOM 430 O LYS A 30 -6.621 3.007 3.502 1.00 55.44 O ATOM 431 CB LYS A 30 -9.803 2.972 2.824 1.00 42.14 C ATOM 432 CG LYS A 30 -10.829 2.588 1.739 1.00 5.23 C ATOM 433 CD LYS A 30 -10.274 2.256 0.350 1.00 72.24 C ATOM 434 CE LYS A 30 -11.388 1.917 -0.659 1.00 23.24 C ATOM 435 NZ LYS A 30 -12.254 0.786 -0.246 1.00 54.00 N ATOM 0 H LYS A 30 -10.312 0.785 3.945 1.00 25.41 H new ATOM 0 HA LYS A 30 -8.279 1.578 2.243 1.00 12.03 H new ATOM 0 HB2 LYS A 30 -10.350 3.212 3.736 1.00 42.14 H new ATOM 0 HB3 LYS A 30 -9.299 3.885 2.505 1.00 42.14 H new ATOM 0 HG2 LYS A 30 -11.393 1.726 2.095 1.00 5.23 H new ATOM 0 HG3 LYS A 30 -11.537 3.410 1.634 1.00 5.23 H new ATOM 0 HD2 LYS A 30 -9.697 3.103 -0.020 1.00 72.24 H new ATOM 0 HD3 LYS A 30 -9.588 1.413 0.427 1.00 72.24 H new ATOM 0 HE2 LYS A 30 -12.009 2.800 -0.809 1.00 23.24 H new ATOM 0 HE3 LYS A 30 -10.933 1.680 -1.621 1.00 23.24 H new ATOM 0 HZ1 LYS A 30 -12.900 0.542 -1.023 1.00 54.00 H new ATOM 0 HZ2 LYS A 30 -11.663 -0.038 -0.015 1.00 54.00 H new ATOM 0 HZ3 LYS A 30 -12.807 1.060 0.591 1.00 54.00 H new ATOM 445 N TYR A 31 -7.836 2.668 5.356 1.00 53.02 N ATOM 446 CA TYR A 31 -6.964 3.371 6.290 1.00 35.15 C ATOM 447 C TYR A 31 -6.537 2.414 7.398 1.00 75.53 C ATOM 448 O TYR A 31 -7.315 1.545 7.783 1.00 75.50 O ATOM 449 CB TYR A 31 -7.646 4.645 6.812 1.00 14.45 C ATOM 450 CG TYR A 31 -9.093 4.496 7.232 1.00 64.11 C ATOM 451 CD1 TYR A 31 -10.109 4.581 6.266 1.00 63.50 C ATOM 452 CD2 TYR A 31 -9.426 4.308 8.583 1.00 34.35 C ATOM 453 CE1 TYR A 31 -11.460 4.490 6.628 1.00 72.51 C ATOM 454 CE2 TYR A 31 -10.775 4.225 8.961 1.00 63.50 C ATOM 455 CZ TYR A 31 -11.798 4.316 7.990 1.00 75.44 C ATOM 456 OH TYR A 31 -13.096 4.343 8.394 1.00 13.14 O ATOM 0 H TYR A 31 -8.641 2.243 5.815 1.00 53.02 H new ATOM 0 HA TYR A 31 -6.058 3.704 5.784 1.00 35.15 H new ATOM 0 HB2 TYR A 31 -7.077 5.015 7.665 1.00 14.45 H new ATOM 0 HB3 TYR A 31 -7.590 5.408 6.036 1.00 14.45 H new ATOM 0 HD1 TYR A 31 -9.845 4.719 5.228 1.00 63.50 H new ATOM 0 HD2 TYR A 31 -8.648 4.228 9.328 1.00 34.35 H new ATOM 0 HE1 TYR A 31 -12.233 4.552 5.876 1.00 72.51 H new ATOM 0 HE2 TYR A 31 -11.033 4.091 10.001 1.00 63.50 H new ATOM 0 HH TYR A 31 -13.140 4.205 9.363 1.00 13.14 H new ATOM 465 N LEU A 32 -5.302 2.577 7.883 1.00 20.23 N ATOM 466 CA LEU A 32 -4.666 1.689 8.859 1.00 74.24 C ATOM 467 C LEU A 32 -4.462 2.465 10.151 1.00 35.15 C ATOM 468 O LEU A 32 -3.852 3.544 10.135 1.00 14.01 O ATOM 469 CB LEU A 32 -3.299 1.160 8.380 1.00 11.32 C ATOM 470 CG LEU A 32 -3.279 0.309 7.097 1.00 31.21 C ATOM 471 CD1 LEU A 32 -1.826 -0.095 6.813 1.00 52.13 C ATOM 472 CD2 LEU A 32 -4.133 -0.953 7.197 1.00 62.02 C ATOM 0 H LEU A 32 -4.702 3.351 7.599 1.00 20.23 H new ATOM 0 HA LEU A 32 -5.319 0.828 9.001 1.00 74.24 H new ATOM 0 HB2 LEU A 32 -2.641 2.016 8.227 1.00 11.32 H new ATOM 0 HB3 LEU A 32 -2.867 0.566 9.185 1.00 11.32 H new ATOM 0 HG LEU A 32 -3.701 0.913 6.294 1.00 31.21 H new ATOM 0 HD11 LEU A 32 -1.787 -0.700 5.907 1.00 52.13 H new ATOM 0 HD12 LEU A 32 -1.219 0.800 6.678 1.00 52.13 H new ATOM 0 HD13 LEU A 32 -1.438 -0.673 7.652 1.00 52.13 H new ATOM 0 HD21 LEU A 32 -4.075 -1.507 6.260 1.00 62.02 H new ATOM 0 HD22 LEU A 32 -3.765 -1.578 8.011 1.00 62.02 H new ATOM 0 HD23 LEU A 32 -5.169 -0.677 7.391 1.00 62.02 H new ATOM 483 N SER A 33 -4.951 1.906 11.251 1.00 42.11 N ATOM 484 CA SER A 33 -4.815 2.399 12.613 1.00 71.51 C ATOM 485 C SER A 33 -3.355 2.333 13.070 1.00 40.24 C ATOM 486 O SER A 33 -2.511 1.749 12.392 1.00 40.22 O ATOM 487 CB SER A 33 -5.730 1.554 13.500 1.00 23.21 C ATOM 488 OG SER A 33 -7.074 1.861 13.192 1.00 60.42 O ATOM 0 H SER A 33 -5.488 1.040 11.211 1.00 42.11 H new ATOM 0 HA SER A 33 -5.108 3.447 12.678 1.00 71.51 H new ATOM 0 HB2 SER A 33 -5.539 0.493 13.337 1.00 23.21 H new ATOM 0 HB3 SER A 33 -5.528 1.757 14.552 1.00 23.21 H new ATOM 0 HG SER A 33 -7.670 1.323 13.754 1.00 60.42 H new ATOM 493 N LEU A 34 -3.037 2.950 14.214 1.00 15.32 N ATOM 494 CA LEU A 34 -1.656 3.063 14.682 1.00 55.34 C ATOM 495 C LEU A 34 -1.019 1.693 14.929 1.00 54.11 C ATOM 496 O LEU A 34 0.141 1.491 14.579 1.00 24.11 O ATOM 497 CB LEU A 34 -1.567 3.972 15.930 1.00 54.33 C ATOM 498 CG LEU A 34 -0.994 5.373 15.634 1.00 43.11 C ATOM 499 CD1 LEU A 34 -1.146 6.284 16.855 1.00 53.44 C ATOM 500 CD2 LEU A 34 0.490 5.307 15.255 1.00 15.33 C ATOM 0 H LEU A 34 -3.724 3.380 14.834 1.00 15.32 H new ATOM 0 HA LEU A 34 -1.079 3.535 13.887 1.00 55.34 H new ATOM 0 HB2 LEU A 34 -2.562 4.079 16.363 1.00 54.33 H new ATOM 0 HB3 LEU A 34 -0.944 3.485 16.680 1.00 54.33 H new ATOM 0 HG LEU A 34 -1.557 5.777 14.793 1.00 43.11 H new ATOM 0 HD11 LEU A 34 -0.736 7.268 16.628 1.00 53.44 H new ATOM 0 HD12 LEU A 34 -2.202 6.380 17.108 1.00 53.44 H new ATOM 0 HD13 LEU A 34 -0.608 5.853 17.700 1.00 53.44 H new ATOM 0 HD21 LEU A 34 0.859 6.313 15.053 1.00 15.33 H new ATOM 0 HD22 LEU A 34 1.057 4.871 16.078 1.00 15.33 H new ATOM 0 HD23 LEU A 34 0.611 4.691 14.364 1.00 15.33 H new ATOM 511 N THR A 35 -1.766 0.744 15.487 1.00 2.41 N ATOM 512 CA THR A 35 -1.241 -0.593 15.755 1.00 32.25 C ATOM 513 C THR A 35 -0.984 -1.277 14.396 1.00 15.32 C ATOM 514 O THR A 35 0.097 -1.797 14.134 1.00 24.35 O ATOM 515 CB THR A 35 -2.206 -1.325 16.722 1.00 44.13 C ATOM 516 OG1 THR A 35 -1.537 -2.308 17.473 1.00 2.32 O ATOM 517 CG2 THR A 35 -3.400 -2.044 16.093 1.00 53.21 C ATOM 0 H THR A 35 -2.739 0.876 15.763 1.00 2.41 H new ATOM 0 HA THR A 35 -0.282 -0.592 16.273 1.00 32.25 H new ATOM 0 HB THR A 35 -2.584 -0.495 17.319 1.00 44.13 H new ATOM 0 HG1 THR A 35 -2.173 -2.750 18.074 1.00 2.32 H new ATOM 0 HG21 THR A 35 -3.995 -2.514 16.876 1.00 53.21 H new ATOM 0 HG22 THR A 35 -4.015 -1.324 15.553 1.00 53.21 H new ATOM 0 HG23 THR A 35 -3.042 -2.807 15.401 1.00 53.21 H new ATOM 525 N GLU A 36 -1.952 -1.209 13.481 1.00 53.20 N ATOM 526 CA GLU A 36 -1.955 -1.949 12.223 1.00 44.24 C ATOM 527 C GLU A 36 -0.861 -1.415 11.287 1.00 62.24 C ATOM 528 O GLU A 36 -0.189 -2.168 10.576 1.00 44.44 O ATOM 529 CB GLU A 36 -3.379 -1.877 11.628 1.00 11.24 C ATOM 530 CG GLU A 36 -4.403 -2.373 12.673 1.00 31.23 C ATOM 531 CD GLU A 36 -5.609 -3.120 12.102 1.00 41.52 C ATOM 532 OE1 GLU A 36 -6.618 -2.464 11.771 1.00 33.23 O ATOM 533 OE2 GLU A 36 -5.564 -4.370 12.069 1.00 23.33 O ATOM 0 H GLU A 36 -2.777 -0.621 13.600 1.00 53.20 H new ATOM 0 HA GLU A 36 -1.713 -3.001 12.378 1.00 44.24 H new ATOM 0 HB2 GLU A 36 -3.610 -0.853 11.335 1.00 11.24 H new ATOM 0 HB3 GLU A 36 -3.439 -2.488 10.727 1.00 11.24 H new ATOM 0 HG2 GLU A 36 -3.890 -3.028 13.377 1.00 31.23 H new ATOM 0 HG3 GLU A 36 -4.763 -1.515 13.240 1.00 31.23 H new ATOM 538 N ARG A 37 -0.602 -0.104 11.336 1.00 71.00 N ATOM 539 CA ARG A 37 0.488 0.508 10.592 1.00 73.10 C ATOM 540 C ARG A 37 1.869 0.066 11.114 1.00 24.31 C ATOM 541 O ARG A 37 2.823 0.149 10.341 1.00 54.54 O ATOM 542 CB ARG A 37 0.286 2.030 10.522 1.00 44.51 C ATOM 543 CG ARG A 37 1.389 2.707 9.692 1.00 44.32 C ATOM 544 CD ARG A 37 1.064 4.160 9.344 1.00 4.25 C ATOM 545 NE ARG A 37 1.133 5.027 10.528 1.00 13.13 N ATOM 546 CZ ARG A 37 0.338 6.032 10.914 1.00 44.33 C ATOM 547 NH1 ARG A 37 -0.767 6.386 10.262 1.00 64.21 N ATOM 548 NH2 ARG A 37 0.696 6.684 12.003 1.00 20.14 N ATOM 0 H ARG A 37 -1.145 0.556 11.893 1.00 71.00 H new ATOM 0 HA ARG A 37 0.468 0.147 9.564 1.00 73.10 H new ATOM 0 HB2 ARG A 37 -0.687 2.249 10.083 1.00 44.51 H new ATOM 0 HB3 ARG A 37 0.282 2.444 11.530 1.00 44.51 H new ATOM 0 HG2 ARG A 37 2.327 2.672 10.246 1.00 44.32 H new ATOM 0 HG3 ARG A 37 1.542 2.144 8.772 1.00 44.32 H new ATOM 0 HD2 ARG A 37 1.762 4.519 8.588 1.00 4.25 H new ATOM 0 HD3 ARG A 37 0.066 4.216 8.908 1.00 4.25 H new ATOM 0 HE ARG A 37 1.912 4.832 11.157 1.00 13.13 H new ATOM 0 HH11 ARG A 37 -1.046 5.882 9.421 1.00 64.21 H new ATOM 0 HH12 ARG A 37 -1.335 7.162 10.604 1.00 64.21 H new ATOM 0 HH21 ARG A 37 1.542 6.413 12.505 1.00 20.14 H new ATOM 0 HH22 ARG A 37 0.127 7.459 12.343 1.00 20.14 H new ATOM 559 N SER A 38 1.999 -0.493 12.318 1.00 74.02 N ATOM 560 CA SER A 38 3.190 -1.250 12.699 1.00 33.13 C ATOM 561 C SER A 38 3.119 -2.666 12.110 1.00 52.51 C ATOM 562 O SER A 38 4.045 -3.105 11.426 1.00 72.01 O ATOM 563 CB SER A 38 3.341 -1.263 14.229 1.00 54.34 C ATOM 564 OG SER A 38 4.431 -2.078 14.607 1.00 12.45 O ATOM 0 H SER A 38 1.290 -0.435 13.049 1.00 74.02 H new ATOM 0 HA SER A 38 4.079 -0.769 12.290 1.00 33.13 H new ATOM 0 HB2 SER A 38 3.493 -0.248 14.595 1.00 54.34 H new ATOM 0 HB3 SER A 38 2.425 -1.633 14.689 1.00 54.34 H new ATOM 0 HG SER A 38 4.517 -2.077 15.583 1.00 12.45 H new ATOM 569 N GLN A 39 2.035 -3.388 12.396 1.00 3.35 N ATOM 570 CA GLN A 39 1.942 -4.842 12.266 1.00 34.21 C ATOM 571 C GLN A 39 2.188 -5.311 10.834 1.00 71.00 C ATOM 572 O GLN A 39 2.994 -6.218 10.618 1.00 60.23 O ATOM 573 CB GLN A 39 0.555 -5.290 12.746 1.00 22.23 C ATOM 574 CG GLN A 39 0.327 -4.985 14.233 1.00 2.42 C ATOM 575 CD GLN A 39 0.737 -6.132 15.145 1.00 73.21 C ATOM 576 OE1 GLN A 39 1.909 -6.273 15.490 1.00 74.31 O ATOM 577 NE2 GLN A 39 -0.211 -6.940 15.576 1.00 32.15 N ATOM 0 H GLN A 39 1.171 -2.964 12.735 1.00 3.35 H new ATOM 0 HA GLN A 39 2.720 -5.295 12.881 1.00 34.21 H new ATOM 0 HB2 GLN A 39 -0.211 -4.790 12.153 1.00 22.23 H new ATOM 0 HB3 GLN A 39 0.442 -6.361 12.575 1.00 22.23 H new ATOM 0 HG2 GLN A 39 0.890 -4.092 14.506 1.00 2.42 H new ATOM 0 HG3 GLN A 39 -0.727 -4.759 14.394 1.00 2.42 H new ATOM 0 HE21 GLN A 39 -1.175 -6.801 15.275 1.00 32.15 H new ATOM 0 HE22 GLN A 39 0.020 -7.704 16.211 1.00 32.15 H new ATOM 584 N ILE A 40 1.503 -4.688 9.876 1.00 23.04 N ATOM 585 CA ILE A 40 1.612 -5.006 8.458 1.00 31.35 C ATOM 586 C ILE A 40 3.062 -4.744 8.016 1.00 3.33 C ATOM 587 O ILE A 40 3.701 -5.616 7.439 1.00 12.14 O ATOM 588 CB ILE A 40 0.525 -4.204 7.702 1.00 73.02 C ATOM 589 CG1 ILE A 40 -0.897 -4.702 8.055 1.00 51.23 C ATOM 590 CG2 ILE A 40 0.723 -4.199 6.177 1.00 14.51 C ATOM 591 CD1 ILE A 40 -1.961 -3.606 7.923 1.00 52.24 C ATOM 0 H ILE A 40 0.845 -3.934 10.071 1.00 23.04 H new ATOM 0 HA ILE A 40 1.421 -6.054 8.230 1.00 31.35 H new ATOM 0 HB ILE A 40 0.633 -3.174 8.041 1.00 73.02 H new ATOM 0 HG12 ILE A 40 -1.158 -5.535 7.402 1.00 51.23 H new ATOM 0 HG13 ILE A 40 -0.900 -5.084 9.076 1.00 51.23 H new ATOM 0 HG21 ILE A 40 -0.073 -3.620 5.709 1.00 14.51 H new ATOM 0 HG22 ILE A 40 1.687 -3.751 5.937 1.00 14.51 H new ATOM 0 HG23 ILE A 40 0.695 -5.222 5.803 1.00 14.51 H new ATOM 0 HD11 ILE A 40 -2.938 -4.014 8.183 1.00 52.24 H new ATOM 0 HD12 ILE A 40 -1.721 -2.783 8.596 1.00 52.24 H new ATOM 0 HD13 ILE A 40 -1.982 -3.241 6.896 1.00 52.24 H new ATOM 602 N ALA A 41 3.632 -3.581 8.346 1.00 22.01 N ATOM 603 CA ALA A 41 5.000 -3.210 7.996 1.00 32.12 C ATOM 604 C ALA A 41 6.013 -4.275 8.440 1.00 75.04 C ATOM 605 O ALA A 41 6.932 -4.577 7.675 1.00 15.41 O ATOM 606 CB ALA A 41 5.333 -1.840 8.602 1.00 1.43 C ATOM 0 H ALA A 41 3.143 -2.859 8.875 1.00 22.01 H new ATOM 0 HA ALA A 41 5.071 -3.145 6.910 1.00 32.12 H new ATOM 0 HB1 ALA A 41 6.355 -1.565 8.340 1.00 1.43 H new ATOM 0 HB2 ALA A 41 4.644 -1.092 8.211 1.00 1.43 H new ATOM 0 HB3 ALA A 41 5.238 -1.889 9.687 1.00 1.43 H new ATOM 612 N HIS A 42 5.852 -4.849 9.638 1.00 61.21 N ATOM 613 CA HIS A 42 6.720 -5.921 10.124 1.00 15.52 C ATOM 614 C HIS A 42 6.707 -7.139 9.195 1.00 31.23 C ATOM 615 O HIS A 42 7.770 -7.740 9.009 1.00 12.42 O ATOM 616 CB HIS A 42 6.337 -6.343 11.552 1.00 21.24 C ATOM 617 CG HIS A 42 7.016 -5.565 12.650 1.00 62.43 C ATOM 618 ND1 HIS A 42 8.234 -5.878 13.209 1.00 61.43 N ATOM 619 CD2 HIS A 42 6.501 -4.507 13.348 1.00 73.02 C ATOM 620 CE1 HIS A 42 8.459 -5.013 14.210 1.00 4.30 C ATOM 621 NE2 HIS A 42 7.422 -4.171 14.350 1.00 34.03 N ATOM 0 H HIS A 42 5.118 -4.582 10.294 1.00 61.21 H new ATOM 0 HA HIS A 42 7.734 -5.520 10.136 1.00 15.52 H new ATOM 0 HB2 HIS A 42 5.258 -6.240 11.668 1.00 21.24 H new ATOM 0 HB3 HIS A 42 6.572 -7.400 11.678 1.00 21.24 H new ATOM 0 HD2 HIS A 42 5.556 -4.019 13.161 1.00 73.02 H new ATOM 0 HE1 HIS A 42 9.351 -4.996 14.819 1.00 4.30 H new ATOM 0 HE2 HIS A 42 7.324 -3.433 15.047 1.00 34.03 H new ATOM 628 N ALA A 43 5.552 -7.503 8.618 1.00 40.43 N ATOM 629 CA ALA A 43 5.415 -8.660 7.738 1.00 74.02 C ATOM 630 C ALA A 43 6.312 -8.457 6.527 1.00 32.03 C ATOM 631 O ALA A 43 7.302 -9.167 6.343 1.00 60.12 O ATOM 632 CB ALA A 43 3.958 -8.869 7.293 1.00 75.11 C ATOM 0 H ALA A 43 4.680 -6.992 8.755 1.00 40.43 H new ATOM 0 HA ALA A 43 5.714 -9.554 8.285 1.00 74.02 H new ATOM 0 HB1 ALA A 43 3.898 -9.739 6.640 1.00 75.11 H new ATOM 0 HB2 ALA A 43 3.329 -9.029 8.169 1.00 75.11 H new ATOM 0 HB3 ALA A 43 3.612 -7.987 6.754 1.00 75.11 H new ATOM 638 N LEU A 44 5.984 -7.463 5.697 1.00 3.53 N ATOM 639 CA LEU A 44 6.626 -7.273 4.416 1.00 52.32 C ATOM 640 C LEU A 44 8.032 -6.683 4.533 1.00 14.30 C ATOM 641 O LEU A 44 8.706 -6.551 3.511 1.00 61.14 O ATOM 642 CB LEU A 44 5.729 -6.385 3.556 1.00 13.33 C ATOM 643 CG LEU A 44 4.257 -6.831 3.432 1.00 53.41 C ATOM 644 CD1 LEU A 44 4.031 -8.346 3.367 1.00 22.43 C ATOM 645 CD2 LEU A 44 3.275 -6.093 4.339 1.00 51.34 C ATOM 0 H LEU A 44 5.263 -6.772 5.905 1.00 3.53 H new ATOM 0 HA LEU A 44 6.757 -8.249 3.949 1.00 52.32 H new ATOM 0 HB2 LEU A 44 5.749 -5.376 3.967 1.00 13.33 H new ATOM 0 HB3 LEU A 44 6.157 -6.330 2.555 1.00 13.33 H new ATOM 0 HG LEU A 44 3.998 -6.489 2.430 1.00 53.41 H new ATOM 0 HD11 LEU A 44 2.964 -8.551 3.281 1.00 22.43 H new ATOM 0 HD12 LEU A 44 4.550 -8.754 2.500 1.00 22.43 H new ATOM 0 HD13 LEU A 44 4.418 -8.811 4.274 1.00 22.43 H new ATOM 0 HD21 LEU A 44 2.269 -6.479 4.176 1.00 51.34 H new ATOM 0 HD22 LEU A 44 3.558 -6.244 5.381 1.00 51.34 H new ATOM 0 HD23 LEU A 44 3.296 -5.028 4.108 1.00 51.34 H new ATOM 656 N LYS A 45 8.479 -6.336 5.743 1.00 0.23 N ATOM 657 CA LYS A 45 9.750 -5.685 6.062 1.00 11.22 C ATOM 658 C LYS A 45 9.793 -4.236 5.586 1.00 4.40 C ATOM 659 O LYS A 45 10.834 -3.724 5.164 1.00 52.23 O ATOM 660 CB LYS A 45 10.955 -6.506 5.572 1.00 34.43 C ATOM 661 CG LYS A 45 12.157 -6.237 6.482 1.00 4.50 C ATOM 662 CD LYS A 45 12.065 -7.086 7.756 1.00 53.51 C ATOM 663 CE LYS A 45 12.910 -6.449 8.857 1.00 75.21 C ATOM 664 NZ LYS A 45 13.056 -7.341 10.021 1.00 73.23 N ATOM 0 H LYS A 45 7.925 -6.515 6.580 1.00 0.23 H new ATOM 0 HA LYS A 45 9.823 -5.648 7.149 1.00 11.22 H new ATOM 0 HB2 LYS A 45 10.712 -7.568 5.577 1.00 34.43 H new ATOM 0 HB3 LYS A 45 11.197 -6.239 4.543 1.00 34.43 H new ATOM 0 HG2 LYS A 45 13.081 -6.466 5.951 1.00 4.50 H new ATOM 0 HG3 LYS A 45 12.193 -5.180 6.744 1.00 4.50 H new ATOM 0 HD2 LYS A 45 11.027 -7.164 8.079 1.00 53.51 H new ATOM 0 HD3 LYS A 45 12.414 -8.099 7.556 1.00 53.51 H new ATOM 0 HE2 LYS A 45 13.896 -6.203 8.462 1.00 75.21 H new ATOM 0 HE3 LYS A 45 12.450 -5.513 9.172 1.00 75.21 H new ATOM 0 HZ1 LYS A 45 13.636 -6.873 10.746 1.00 73.23 H new ATOM 0 HZ2 LYS A 45 12.117 -7.556 10.414 1.00 73.23 H new ATOM 0 HZ3 LYS A 45 13.518 -8.225 9.725 1.00 73.23 H new ATOM 674 N LEU A 46 8.654 -3.568 5.644 1.00 55.34 N ATOM 675 CA LEU A 46 8.559 -2.133 5.483 1.00 13.24 C ATOM 676 C LEU A 46 8.597 -1.495 6.862 1.00 11.11 C ATOM 677 O LEU A 46 8.761 -2.167 7.879 1.00 64.14 O ATOM 678 CB LEU A 46 7.254 -1.826 4.727 1.00 24.43 C ATOM 679 CG LEU A 46 7.365 -2.210 3.246 1.00 20.35 C ATOM 680 CD1 LEU A 46 5.981 -2.155 2.606 1.00 0.35 C ATOM 681 CD2 LEU A 46 8.334 -1.341 2.436 1.00 53.31 C ATOM 0 H LEU A 46 7.754 -4.019 5.808 1.00 55.34 H new ATOM 0 HA LEU A 46 9.388 -1.725 4.905 1.00 13.24 H new ATOM 0 HB2 LEU A 46 6.429 -2.371 5.185 1.00 24.43 H new ATOM 0 HB3 LEU A 46 7.022 -0.764 4.813 1.00 24.43 H new ATOM 0 HG LEU A 46 7.776 -3.219 3.225 1.00 20.35 H new ATOM 0 HD11 LEU A 46 6.056 -2.427 1.553 1.00 0.35 H new ATOM 0 HD12 LEU A 46 5.317 -2.853 3.115 1.00 0.35 H new ATOM 0 HD13 LEU A 46 5.580 -1.145 2.692 1.00 0.35 H new ATOM 0 HD21 LEU A 46 8.350 -1.682 1.401 1.00 53.31 H new ATOM 0 HD22 LEU A 46 8.007 -0.302 2.470 1.00 53.31 H new ATOM 0 HD23 LEU A 46 9.335 -1.420 2.860 1.00 53.31 H new ATOM 692 N SER A 47 8.416 -0.184 6.881 1.00 3.15 N ATOM 693 CA SER A 47 8.295 0.610 8.092 1.00 0.55 C ATOM 694 C SER A 47 7.073 1.519 7.984 1.00 52.43 C ATOM 695 O SER A 47 6.500 1.683 6.903 1.00 71.41 O ATOM 696 CB SER A 47 9.596 1.384 8.329 1.00 2.35 C ATOM 697 OG SER A 47 10.623 0.503 8.749 1.00 74.11 O ATOM 0 H SER A 47 8.347 0.373 6.029 1.00 3.15 H new ATOM 0 HA SER A 47 8.142 -0.032 8.960 1.00 0.55 H new ATOM 0 HB2 SER A 47 9.896 1.893 7.413 1.00 2.35 H new ATOM 0 HB3 SER A 47 9.437 2.154 9.084 1.00 2.35 H new ATOM 0 HG SER A 47 11.449 1.010 8.895 1.00 74.11 H new ATOM 702 N GLU A 48 6.667 2.120 9.103 1.00 64.32 N ATOM 703 CA GLU A 48 5.405 2.851 9.248 1.00 20.13 C ATOM 704 C GLU A 48 5.268 3.994 8.238 1.00 31.23 C ATOM 705 O GLU A 48 4.158 4.347 7.846 1.00 14.22 O ATOM 706 CB GLU A 48 5.307 3.446 10.658 1.00 2.51 C ATOM 707 CG GLU A 48 5.228 2.391 11.769 1.00 22.24 C ATOM 708 CD GLU A 48 5.031 3.013 13.150 1.00 63.02 C ATOM 709 OE1 GLU A 48 5.391 4.190 13.371 1.00 71.03 O ATOM 710 OE2 GLU A 48 4.445 2.358 14.035 1.00 34.11 O ATOM 0 H GLU A 48 7.222 2.112 9.959 1.00 64.32 H new ATOM 0 HA GLU A 48 4.605 2.133 9.066 1.00 20.13 H new ATOM 0 HB2 GLU A 48 6.174 4.083 10.835 1.00 2.51 H new ATOM 0 HB3 GLU A 48 4.426 4.085 10.713 1.00 2.51 H new ATOM 0 HG2 GLU A 48 4.404 1.708 11.560 1.00 22.24 H new ATOM 0 HG3 GLU A 48 6.142 1.797 11.768 1.00 22.24 H new ATOM 715 N VAL A 49 6.387 4.587 7.831 1.00 20.24 N ATOM 716 CA VAL A 49 6.516 5.603 6.801 1.00 43.31 C ATOM 717 C VAL A 49 6.122 5.023 5.461 1.00 61.10 C ATOM 718 O VAL A 49 5.223 5.556 4.815 1.00 3.22 O ATOM 719 CB VAL A 49 7.956 6.152 6.816 1.00 55.12 C ATOM 720 CG1 VAL A 49 8.309 6.910 5.533 1.00 0.41 C ATOM 721 CG2 VAL A 49 8.092 7.131 7.992 1.00 12.11 C ATOM 0 H VAL A 49 7.289 4.350 8.244 1.00 20.24 H new ATOM 0 HA VAL A 49 5.843 6.439 6.993 1.00 43.31 H new ATOM 0 HB VAL A 49 8.631 5.301 6.906 1.00 55.12 H new ATOM 0 HG11 VAL A 49 9.334 7.275 5.597 1.00 0.41 H new ATOM 0 HG12 VAL A 49 8.214 6.241 4.678 1.00 0.41 H new ATOM 0 HG13 VAL A 49 7.630 7.754 5.411 1.00 0.41 H new ATOM 0 HG21 VAL A 49 9.106 7.530 8.018 1.00 12.11 H new ATOM 0 HG22 VAL A 49 7.383 7.950 7.868 1.00 12.11 H new ATOM 0 HG23 VAL A 49 7.883 6.609 8.926 1.00 12.11 H new ATOM 731 N GLN A 50 6.764 3.937 5.036 1.00 52.42 N ATOM 732 CA GLN A 50 6.478 3.336 3.752 1.00 71.23 C ATOM 733 C GLN A 50 4.999 2.983 3.632 1.00 20.31 C ATOM 734 O GLN A 50 4.385 3.244 2.594 1.00 1.25 O ATOM 735 CB GLN A 50 7.358 2.129 3.555 1.00 41.14 C ATOM 736 CG GLN A 50 8.841 2.489 3.464 1.00 32.04 C ATOM 737 CD GLN A 50 9.215 3.825 2.856 1.00 72.23 C ATOM 738 OE1 GLN A 50 9.753 4.698 3.520 1.00 23.44 O ATOM 739 NE2 GLN A 50 8.945 3.998 1.576 1.00 41.53 N ATOM 0 H GLN A 50 7.489 3.459 5.572 1.00 52.42 H new ATOM 0 HA GLN A 50 6.697 4.054 2.962 1.00 71.23 H new ATOM 0 HB2 GLN A 50 7.207 1.435 4.382 1.00 41.14 H new ATOM 0 HB3 GLN A 50 7.058 1.610 2.645 1.00 41.14 H new ATOM 0 HG2 GLN A 50 9.255 2.454 4.472 1.00 32.04 H new ATOM 0 HG3 GLN A 50 9.339 1.709 2.887 1.00 32.04 H new ATOM 0 HE21 GLN A 50 8.495 3.253 1.044 1.00 41.53 H new ATOM 0 HE22 GLN A 50 9.186 4.877 1.118 1.00 41.53 H new ATOM 746 N VAL A 51 4.416 2.440 4.706 1.00 23.33 N ATOM 747 CA VAL A 51 3.015 2.022 4.678 1.00 14.24 C ATOM 748 C VAL A 51 2.083 3.230 4.896 1.00 55.44 C ATOM 749 O VAL A 51 0.894 3.174 4.576 1.00 60.22 O ATOM 750 CB VAL A 51 2.763 0.834 5.639 1.00 61.04 C ATOM 751 CG1 VAL A 51 1.454 0.128 5.259 1.00 41.41 C ATOM 752 CG2 VAL A 51 3.866 -0.237 5.529 1.00 1.42 C ATOM 0 H VAL A 51 4.889 2.282 5.596 1.00 23.33 H new ATOM 0 HA VAL A 51 2.773 1.638 3.687 1.00 14.24 H new ATOM 0 HB VAL A 51 2.736 1.250 6.646 1.00 61.04 H new ATOM 0 HG11 VAL A 51 1.281 -0.707 5.938 1.00 41.41 H new ATOM 0 HG12 VAL A 51 0.626 0.833 5.332 1.00 41.41 H new ATOM 0 HG13 VAL A 51 1.525 -0.244 4.237 1.00 41.41 H new ATOM 0 HG21 VAL A 51 3.651 -1.053 6.219 1.00 1.42 H new ATOM 0 HG22 VAL A 51 3.898 -0.623 4.510 1.00 1.42 H new ATOM 0 HG23 VAL A 51 4.830 0.206 5.780 1.00 1.42 H new ATOM 762 N LYS A 52 2.586 4.377 5.362 1.00 75.30 N ATOM 763 CA LYS A 52 1.864 5.640 5.268 1.00 1.33 C ATOM 764 C LYS A 52 1.891 6.123 3.816 1.00 35.24 C ATOM 765 O LYS A 52 0.839 6.158 3.187 1.00 52.10 O ATOM 766 CB LYS A 52 2.405 6.641 6.305 1.00 24.22 C ATOM 767 CG LYS A 52 1.638 7.975 6.260 1.00 55.24 C ATOM 768 CD LYS A 52 1.753 8.784 7.565 1.00 11.23 C ATOM 769 CE LYS A 52 2.405 10.151 7.334 1.00 64.22 C ATOM 770 NZ LYS A 52 2.600 10.878 8.604 1.00 54.10 N ATOM 0 H LYS A 52 3.499 4.452 5.811 1.00 75.30 H new ATOM 0 HA LYS A 52 0.812 5.519 5.525 1.00 1.33 H new ATOM 0 HB2 LYS A 52 2.327 6.210 7.303 1.00 24.22 H new ATOM 0 HB3 LYS A 52 3.463 6.823 6.118 1.00 24.22 H new ATOM 0 HG2 LYS A 52 2.015 8.576 5.433 1.00 55.24 H new ATOM 0 HG3 LYS A 52 0.586 7.775 6.055 1.00 55.24 H new ATOM 0 HD2 LYS A 52 0.761 8.923 7.995 1.00 11.23 H new ATOM 0 HD3 LYS A 52 2.339 8.220 8.291 1.00 11.23 H new ATOM 0 HE2 LYS A 52 3.367 10.018 6.838 1.00 64.22 H new ATOM 0 HE3 LYS A 52 1.781 10.745 6.666 1.00 64.22 H new ATOM 0 HZ1 LYS A 52 3.043 11.799 8.412 1.00 54.10 H new ATOM 0 HZ2 LYS A 52 1.679 11.026 9.064 1.00 54.10 H new ATOM 0 HZ3 LYS A 52 3.215 10.322 9.232 1.00 54.10 H new ATOM 780 N ILE A 53 3.057 6.468 3.271 1.00 11.22 N ATOM 781 CA ILE A 53 3.255 7.149 1.986 1.00 3.43 C ATOM 782 C ILE A 53 2.574 6.402 0.833 1.00 43.22 C ATOM 783 O ILE A 53 1.887 7.026 0.020 1.00 61.43 O ATOM 784 CB ILE A 53 4.784 7.308 1.741 1.00 13.21 C ATOM 785 CG1 ILE A 53 5.392 8.268 2.793 1.00 55.10 C ATOM 786 CG2 ILE A 53 5.101 7.789 0.307 1.00 72.24 C ATOM 787 CD1 ILE A 53 6.901 8.483 2.688 1.00 11.34 C ATOM 0 H ILE A 53 3.941 6.270 3.739 1.00 11.22 H new ATOM 0 HA ILE A 53 2.788 8.133 2.025 1.00 3.43 H new ATOM 0 HB ILE A 53 5.240 6.324 1.849 1.00 13.21 H new ATOM 0 HG12 ILE A 53 4.897 9.235 2.706 1.00 55.10 H new ATOM 0 HG13 ILE A 53 5.165 7.882 3.787 1.00 55.10 H new ATOM 0 HG21 ILE A 53 6.180 7.885 0.185 1.00 72.24 H new ATOM 0 HG22 ILE A 53 4.717 7.066 -0.413 1.00 72.24 H new ATOM 0 HG23 ILE A 53 4.629 8.757 0.135 1.00 72.24 H new ATOM 0 HD11 ILE A 53 7.226 9.171 3.469 1.00 11.34 H new ATOM 0 HD12 ILE A 53 7.414 7.529 2.809 1.00 11.34 H new ATOM 0 HD13 ILE A 53 7.142 8.903 1.711 1.00 11.34 H new ATOM 798 N TRP A 54 2.774 5.087 0.711 1.00 43.40 N ATOM 799 CA TRP A 54 2.193 4.349 -0.404 1.00 24.02 C ATOM 800 C TRP A 54 0.665 4.372 -0.321 1.00 24.23 C ATOM 801 O TRP A 54 -0.010 4.661 -1.317 1.00 2.51 O ATOM 802 CB TRP A 54 2.727 2.922 -0.424 1.00 44.30 C ATOM 803 CG TRP A 54 2.158 2.096 -1.529 1.00 42.43 C ATOM 804 CD1 TRP A 54 2.564 2.088 -2.813 1.00 21.22 C ATOM 805 CD2 TRP A 54 0.976 1.255 -1.496 1.00 52.34 C ATOM 806 NE1 TRP A 54 1.888 1.100 -3.496 1.00 65.33 N ATOM 807 CE2 TRP A 54 0.832 0.618 -2.758 1.00 2.45 C ATOM 808 CE3 TRP A 54 -0.008 1.008 -0.527 1.00 25.45 C ATOM 809 CZ2 TRP A 54 -0.231 -0.249 -3.034 1.00 12.21 C ATOM 810 CZ3 TRP A 54 -1.122 0.206 -0.808 1.00 25.35 C ATOM 811 CH2 TRP A 54 -1.235 -0.412 -2.064 1.00 61.20 C ATOM 0 H TRP A 54 3.324 4.524 1.359 1.00 43.40 H new ATOM 0 HA TRP A 54 2.482 4.830 -1.338 1.00 24.02 H new ATOM 0 HB2 TRP A 54 3.812 2.949 -0.521 1.00 44.30 H new ATOM 0 HB3 TRP A 54 2.504 2.444 0.530 1.00 44.30 H new ATOM 0 HD1 TRP A 54 3.302 2.751 -3.240 1.00 21.22 H new ATOM 0 HE1 TRP A 54 2.138 0.769 -4.428 1.00 65.33 H new ATOM 0 HE3 TRP A 54 0.095 1.445 0.455 1.00 25.45 H new ATOM 0 HZ2 TRP A 54 -0.279 -0.782 -3.972 1.00 12.21 H new ATOM 0 HZ3 TRP A 54 -1.890 0.064 -0.062 1.00 25.35 H new ATOM 0 HH2 TRP A 54 -2.101 -1.018 -2.287 1.00 61.20 H new ATOM 821 N PHE A 55 0.110 4.102 0.865 1.00 13.34 N ATOM 822 CA PHE A 55 -1.332 4.134 1.049 1.00 62.31 C ATOM 823 C PHE A 55 -1.851 5.553 0.816 1.00 34.55 C ATOM 824 O PHE A 55 -2.897 5.706 0.197 1.00 62.13 O ATOM 825 CB PHE A 55 -1.749 3.665 2.441 1.00 14.52 C ATOM 826 CG PHE A 55 -1.943 2.173 2.643 1.00 32.34 C ATOM 827 CD1 PHE A 55 -0.840 1.307 2.756 1.00 52.53 C ATOM 828 CD2 PHE A 55 -3.247 1.645 2.746 1.00 73.10 C ATOM 829 CE1 PHE A 55 -1.039 -0.076 2.895 1.00 40.20 C ATOM 830 CE2 PHE A 55 -3.443 0.268 2.944 1.00 32.32 C ATOM 831 CZ PHE A 55 -2.337 -0.593 2.990 1.00 33.44 C ATOM 0 H PHE A 55 0.639 3.861 1.703 1.00 13.34 H new ATOM 0 HA PHE A 55 -1.767 3.447 0.323 1.00 62.31 H new ATOM 0 HB2 PHE A 55 -0.997 4.007 3.152 1.00 14.52 H new ATOM 0 HB3 PHE A 55 -2.682 4.165 2.700 1.00 14.52 H new ATOM 0 HD1 PHE A 55 0.163 1.707 2.736 1.00 52.53 H new ATOM 0 HD2 PHE A 55 -4.100 2.303 2.672 1.00 73.10 H new ATOM 0 HE1 PHE A 55 -0.190 -0.742 2.929 1.00 40.20 H new ATOM 0 HE2 PHE A 55 -4.442 -0.126 3.060 1.00 32.32 H new ATOM 0 HZ PHE A 55 -2.487 -1.657 3.099 1.00 33.44 H new ATOM 840 N GLN A 56 -1.141 6.592 1.265 1.00 32.14 N ATOM 841 CA GLN A 56 -1.471 7.989 1.022 1.00 72.30 C ATOM 842 C GLN A 56 -1.630 8.239 -0.487 1.00 52.10 C ATOM 843 O GLN A 56 -2.597 8.885 -0.896 1.00 3.11 O ATOM 844 CB GLN A 56 -0.394 8.885 1.672 1.00 73.52 C ATOM 845 CG GLN A 56 -0.543 9.052 3.199 1.00 51.20 C ATOM 846 CD GLN A 56 -0.810 10.495 3.631 1.00 12.02 C ATOM 847 OE1 GLN A 56 -1.886 10.818 4.135 1.00 43.10 O ATOM 848 NE2 GLN A 56 0.161 11.379 3.482 1.00 62.14 N ATOM 0 H GLN A 56 -0.296 6.475 1.824 1.00 32.14 H new ATOM 0 HA GLN A 56 -2.427 8.242 1.480 1.00 72.30 H new ATOM 0 HB2 GLN A 56 0.589 8.465 1.459 1.00 73.52 H new ATOM 0 HB3 GLN A 56 -0.428 9.870 1.206 1.00 73.52 H new ATOM 0 HG2 GLN A 56 -1.359 8.420 3.548 1.00 51.20 H new ATOM 0 HG3 GLN A 56 0.365 8.697 3.686 1.00 51.20 H new ATOM 0 HE21 GLN A 56 1.047 11.097 3.063 1.00 62.14 H new ATOM 0 HE22 GLN A 56 0.024 12.343 3.786 1.00 62.14 H new ATOM 855 N ASN A 57 -0.761 7.684 -1.339 1.00 11.05 N ATOM 856 CA ASN A 57 -0.858 7.851 -2.780 1.00 55.04 C ATOM 857 C ASN A 57 -2.080 7.108 -3.326 1.00 62.31 C ATOM 858 O ASN A 57 -2.879 7.681 -4.069 1.00 74.34 O ATOM 859 CB ASN A 57 0.434 7.354 -3.443 1.00 63.34 C ATOM 860 CG ASN A 57 1.475 8.444 -3.620 1.00 13.22 C ATOM 861 OD1 ASN A 57 1.167 9.533 -4.095 1.00 52.34 O ATOM 862 ND2 ASN A 57 2.707 8.189 -3.227 1.00 43.54 N ATOM 0 H ASN A 57 0.027 7.108 -1.042 1.00 11.05 H new ATOM 0 HA ASN A 57 -0.984 8.909 -3.012 1.00 55.04 H new ATOM 0 HB2 ASN A 57 0.858 6.551 -2.840 1.00 63.34 H new ATOM 0 HB3 ASN A 57 0.194 6.929 -4.417 1.00 63.34 H new ATOM 0 HD21 ASN A 57 3.429 8.905 -3.315 1.00 43.54 H new ATOM 0 HD22 ASN A 57 2.939 7.276 -2.835 1.00 43.54 H new ATOM 868 N ARG A 58 -2.253 5.832 -2.966 1.00 5.33 N ATOM 869 CA ARG A 58 -3.408 5.005 -3.349 1.00 72.34 C ATOM 870 C ARG A 58 -4.723 5.689 -2.977 1.00 25.34 C ATOM 871 O ARG A 58 -5.632 5.790 -3.809 1.00 53.21 O ATOM 872 CB ARG A 58 -3.285 3.647 -2.639 1.00 4.41 C ATOM 873 CG ARG A 58 -2.353 2.660 -3.357 1.00 14.24 C ATOM 874 CD ARG A 58 -3.097 1.871 -4.442 1.00 44.23 C ATOM 875 NE ARG A 58 -2.233 0.936 -5.187 1.00 12.13 N ATOM 876 CZ ARG A 58 -2.607 -0.260 -5.676 1.00 21.41 C ATOM 877 NH1 ARG A 58 -3.873 -0.665 -5.604 1.00 1.11 N ATOM 878 NH2 ARG A 58 -1.700 -1.058 -6.223 1.00 62.22 N ATOM 0 H ARG A 58 -1.579 5.331 -2.386 1.00 5.33 H new ATOM 0 HA ARG A 58 -3.413 4.864 -4.430 1.00 72.34 H new ATOM 0 HB2 ARG A 58 -2.918 3.808 -1.625 1.00 4.41 H new ATOM 0 HB3 ARG A 58 -4.276 3.201 -2.552 1.00 4.41 H new ATOM 0 HG2 ARG A 58 -1.522 3.204 -3.807 1.00 14.24 H new ATOM 0 HG3 ARG A 58 -1.926 1.968 -2.631 1.00 14.24 H new ATOM 0 HD2 ARG A 58 -3.910 1.312 -3.980 1.00 44.23 H new ATOM 0 HD3 ARG A 58 -3.550 2.572 -5.143 1.00 44.23 H new ATOM 0 HE ARG A 58 -1.267 1.222 -5.345 1.00 12.13 H new ATOM 0 HH11 ARG A 58 -4.577 -0.065 -5.173 1.00 1.11 H new ATOM 0 HH12 ARG A 58 -4.139 -1.575 -5.980 1.00 1.11 H new ATOM 0 HH21 ARG A 58 -0.725 -0.764 -6.271 1.00 62.22 H new ATOM 0 HH22 ARG A 58 -1.978 -1.966 -6.595 1.00 62.22 H new ATOM 889 N ARG A 59 -4.824 6.167 -1.738 1.00 41.24 N ATOM 890 CA ARG A 59 -5.963 6.900 -1.212 1.00 44.01 C ATOM 891 C ARG A 59 -6.195 8.172 -2.002 1.00 14.12 C ATOM 892 O ARG A 59 -7.351 8.446 -2.308 1.00 50.00 O ATOM 893 CB ARG A 59 -5.738 7.247 0.261 1.00 4.31 C ATOM 894 CG ARG A 59 -5.946 6.045 1.196 1.00 13.42 C ATOM 895 CD ARG A 59 -5.610 6.478 2.622 1.00 52.40 C ATOM 896 NE ARG A 59 -5.222 5.355 3.480 1.00 71.34 N ATOM 897 CZ ARG A 59 -4.177 5.301 4.312 1.00 63.10 C ATOM 898 NH1 ARG A 59 -3.435 6.378 4.562 1.00 52.20 N ATOM 899 NH2 ARG A 59 -3.854 4.130 4.850 1.00 21.35 N ATOM 0 H ARG A 59 -4.082 6.047 -1.049 1.00 41.24 H new ATOM 0 HA ARG A 59 -6.844 6.264 -1.302 1.00 44.01 H new ATOM 0 HB2 ARG A 59 -4.725 7.629 0.389 1.00 4.31 H new ATOM 0 HB3 ARG A 59 -6.420 8.047 0.549 1.00 4.31 H new ATOM 0 HG2 ARG A 59 -6.977 5.695 1.139 1.00 13.42 H new ATOM 0 HG3 ARG A 59 -5.309 5.214 0.892 1.00 13.42 H new ATOM 0 HD2 ARG A 59 -4.799 7.205 2.594 1.00 52.40 H new ATOM 0 HD3 ARG A 59 -6.474 6.980 3.057 1.00 52.40 H new ATOM 0 HE ARG A 59 -5.813 4.525 3.438 1.00 71.34 H new ATOM 0 HH11 ARG A 59 -3.660 7.267 4.115 1.00 52.20 H new ATOM 0 HH12 ARG A 59 -2.642 6.314 5.200 1.00 52.20 H new ATOM 0 HH21 ARG A 59 -4.399 3.298 4.625 1.00 21.35 H new ATOM 0 HH22 ARG A 59 -3.061 4.063 5.488 1.00 21.35 H new ATOM 910 N ALA A 60 -5.156 8.938 -2.349 1.00 35.21 N ATOM 911 CA ALA A 60 -5.337 10.172 -3.105 1.00 55.30 C ATOM 912 C ALA A 60 -6.098 9.889 -4.396 1.00 74.22 C ATOM 913 O ALA A 60 -7.113 10.532 -4.656 1.00 34.55 O ATOM 914 CB ALA A 60 -3.998 10.861 -3.386 1.00 22.54 C ATOM 0 H ALA A 60 -4.186 8.723 -2.118 1.00 35.21 H new ATOM 0 HA ALA A 60 -5.927 10.860 -2.500 1.00 55.30 H new ATOM 0 HB1 ALA A 60 -4.172 11.777 -3.951 1.00 22.54 H new ATOM 0 HB2 ALA A 60 -3.509 11.104 -2.443 1.00 22.54 H new ATOM 0 HB3 ALA A 60 -3.360 10.193 -3.965 1.00 22.54 H new ATOM 920 N LYS A 61 -5.678 8.874 -5.156 1.00 32.35 N ATOM 921 CA LYS A 61 -6.383 8.504 -6.378 1.00 65.43 C ATOM 922 C LYS A 61 -7.827 8.104 -6.068 1.00 63.53 C ATOM 923 O LYS A 61 -8.753 8.603 -6.699 1.00 65.52 O ATOM 924 CB LYS A 61 -5.598 7.417 -7.129 1.00 12.31 C ATOM 925 CG LYS A 61 -5.866 7.535 -8.634 1.00 63.40 C ATOM 926 CD LYS A 61 -4.947 6.649 -9.480 1.00 34.42 C ATOM 927 CE LYS A 61 -5.459 5.212 -9.632 1.00 61.50 C ATOM 928 NZ LYS A 61 -4.642 4.430 -10.587 1.00 74.14 N ATOM 0 H LYS A 61 -4.861 8.301 -4.946 1.00 32.35 H new ATOM 0 HA LYS A 61 -6.444 9.366 -7.043 1.00 65.43 H new ATOM 0 HB2 LYS A 61 -4.531 7.522 -6.930 1.00 12.31 H new ATOM 0 HB3 LYS A 61 -5.893 6.430 -6.773 1.00 12.31 H new ATOM 0 HG2 LYS A 61 -6.904 7.267 -8.834 1.00 63.40 H new ATOM 0 HG3 LYS A 61 -5.740 8.574 -8.939 1.00 63.40 H new ATOM 0 HD2 LYS A 61 -4.835 7.094 -10.469 1.00 34.42 H new ATOM 0 HD3 LYS A 61 -3.956 6.628 -9.026 1.00 34.42 H new ATOM 0 HE2 LYS A 61 -5.451 4.719 -8.660 1.00 61.50 H new ATOM 0 HE3 LYS A 61 -6.495 5.230 -9.971 1.00 61.50 H new ATOM 0 HZ1 LYS A 61 -5.022 3.465 -10.660 1.00 74.14 H new ATOM 0 HZ2 LYS A 61 -4.670 4.885 -11.522 1.00 74.14 H new ATOM 0 HZ3 LYS A 61 -3.659 4.390 -10.251 1.00 74.14 H new ATOM 938 N TRP A 62 -8.038 7.265 -5.047 1.00 50.41 N ATOM 939 CA TRP A 62 -9.386 6.880 -4.594 1.00 21.21 C ATOM 940 C TRP A 62 -10.268 8.097 -4.294 1.00 44.01 C ATOM 941 O TRP A 62 -11.460 8.071 -4.600 1.00 25.22 O ATOM 942 CB TRP A 62 -9.335 5.949 -3.373 1.00 71.52 C ATOM 943 CG TRP A 62 -10.653 5.653 -2.713 1.00 62.40 C ATOM 944 CD1 TRP A 62 -11.627 4.840 -3.181 1.00 12.44 C ATOM 945 CD2 TRP A 62 -11.191 6.225 -1.485 1.00 23.32 C ATOM 946 NE1 TRP A 62 -12.674 4.788 -2.281 1.00 24.32 N ATOM 947 CE2 TRP A 62 -12.451 5.619 -1.208 1.00 12.32 C ATOM 948 CE3 TRP A 62 -10.738 7.217 -0.592 1.00 14.33 C ATOM 949 CZ2 TRP A 62 -13.185 5.914 -0.051 1.00 5.34 C ATOM 950 CZ3 TRP A 62 -11.495 7.549 0.556 1.00 3.21 C ATOM 951 CH2 TRP A 62 -12.693 6.872 0.847 1.00 52.34 C ATOM 0 H TRP A 62 -7.285 6.834 -4.511 1.00 50.41 H new ATOM 0 HA TRP A 62 -9.838 6.335 -5.423 1.00 21.21 H new ATOM 0 HB2 TRP A 62 -8.885 5.005 -3.680 1.00 71.52 H new ATOM 0 HB3 TRP A 62 -8.671 6.392 -2.631 1.00 71.52 H new ATOM 0 HD1 TRP A 62 -11.592 4.309 -4.121 1.00 12.44 H new ATOM 0 HE1 TRP A 62 -13.505 4.208 -2.397 1.00 24.32 H new ATOM 0 HE3 TRP A 62 -9.806 7.727 -0.786 1.00 14.33 H new ATOM 0 HZ2 TRP A 62 -14.119 5.409 0.147 1.00 5.34 H new ATOM 0 HZ3 TRP A 62 -11.149 8.331 1.216 1.00 3.21 H new ATOM 0 HH2 TRP A 62 -13.231 7.089 1.758 1.00 52.34 H new ATOM 961 N LYS A 63 -9.717 9.176 -3.727 1.00 70.11 N ATOM 962 CA LYS A 63 -10.498 10.373 -3.428 1.00 50.33 C ATOM 963 C LYS A 63 -11.148 10.946 -4.688 1.00 34.35 C ATOM 964 O LYS A 63 -12.276 11.414 -4.585 1.00 11.02 O ATOM 965 CB LYS A 63 -9.656 11.434 -2.699 1.00 50.44 C ATOM 966 CG LYS A 63 -9.251 11.036 -1.267 1.00 40.24 C ATOM 967 CD LYS A 63 -10.414 11.127 -0.273 1.00 43.43 C ATOM 968 CE LYS A 63 -10.008 11.407 1.181 1.00 74.40 C ATOM 969 NZ LYS A 63 -8.823 10.674 1.672 1.00 13.23 N ATOM 0 H LYS A 63 -8.733 9.241 -3.467 1.00 70.11 H new ATOM 0 HA LYS A 63 -11.299 10.075 -2.752 1.00 50.33 H new ATOM 0 HB2 LYS A 63 -8.754 11.630 -3.280 1.00 50.44 H new ATOM 0 HB3 LYS A 63 -10.219 12.367 -2.661 1.00 50.44 H new ATOM 0 HG2 LYS A 63 -8.864 10.017 -1.274 1.00 40.24 H new ATOM 0 HG3 LYS A 63 -8.440 11.683 -0.931 1.00 40.24 H new ATOM 0 HD2 LYS A 63 -11.092 11.914 -0.602 1.00 43.43 H new ATOM 0 HD3 LYS A 63 -10.972 10.191 -0.304 1.00 43.43 H new ATOM 0 HE2 LYS A 63 -9.820 12.475 1.286 1.00 74.40 H new ATOM 0 HE3 LYS A 63 -10.853 11.167 1.827 1.00 74.40 H new ATOM 0 HZ1 LYS A 63 -8.638 10.936 2.661 1.00 13.23 H new ATOM 0 HZ2 LYS A 63 -8.998 9.651 1.612 1.00 13.23 H new ATOM 0 HZ3 LYS A 63 -7.997 10.918 1.089 1.00 13.23 H new