USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 492 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 Single : A 14 SER OG : rot -43:sc= 0.137 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00952 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 32 THR OG1 : rot 142:sc= 0.179 USER MOD Single : A 36 ASN : amide:sc= -0.0997 X(o=-0.1,f=0) USER MOD Single : A 38 CYS SG : rot 32:sc= 0.0251 USER MOD Single : A 40 LYS NZ :NH3+ 171:sc=-0.00403 (180deg=-0.102) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 76:sc= -0.43 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 147:sc= 0 (180deg=-0.317) USER MOD Single : A 50 LYS NZ :NH3+ 165:sc= 0.792 (180deg=0.626) USER MOD Single : A 51 LYS NZ :NH3+ 146:sc= -0.701 (180deg=-2.45!) USER MOD Single : A 56 ASN : amide:sc= -3.01! K(o=-3!,f=-0.27) USER MOD Single : A 60 LYS NZ :NH3+ -162:sc= -0.098 (180deg=-0.426) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -2.618 7.640 7.943 1.00 33.03 N ATOM 209 CA CYS A 13 -2.384 6.186 7.857 1.00 4.30 C ATOM 210 C CYS A 13 -3.256 5.469 8.885 1.00 70.13 C ATOM 211 O CYS A 13 -3.849 6.104 9.757 1.00 10.33 O ATOM 212 CB CYS A 13 -0.885 5.855 8.095 1.00 43.31 C ATOM 213 SG CYS A 13 -0.441 4.089 7.951 1.00 35.14 S ATOM 0 HA CYS A 13 -2.650 5.844 6.857 1.00 4.30 H new ATOM 0 HB2 CYS A 13 -0.287 6.422 7.381 1.00 43.31 H new ATOM 0 HB3 CYS A 13 -0.607 6.202 9.090 1.00 43.31 H new ATOM 218 N SER A 14 -3.345 4.144 8.760 1.00 43.54 N ATOM 219 CA SER A 14 -4.047 3.274 9.718 1.00 1.34 C ATOM 220 C SER A 14 -3.024 2.415 10.497 1.00 54.20 C ATOM 221 O SER A 14 -3.395 1.502 11.241 1.00 32.13 O ATOM 222 CB SER A 14 -5.057 2.392 8.947 1.00 44.04 C ATOM 223 OG SER A 14 -5.974 1.771 9.824 1.00 4.33 O ATOM 0 H SER A 14 -2.928 3.634 7.982 1.00 43.54 H new ATOM 0 HA SER A 14 -4.593 3.876 10.444 1.00 1.34 H new ATOM 0 HB2 SER A 14 -5.599 3.003 8.225 1.00 44.04 H new ATOM 0 HB3 SER A 14 -4.520 1.631 8.381 1.00 44.04 H new ATOM 0 HG SER A 14 -5.496 1.430 10.609 1.00 4.33 H new ATOM 229 N GLY A 15 -1.731 2.754 10.331 1.00 34.10 N ATOM 230 CA GLY A 15 -0.617 1.982 10.863 1.00 15.42 C ATOM 231 C GLY A 15 -0.358 0.737 10.032 1.00 52.14 C ATOM 232 O GLY A 15 0.496 0.733 9.140 1.00 71.04 O ATOM 0 H GLY A 15 -1.439 3.584 9.815 1.00 34.10 H new ATOM 0 HA2 GLY A 15 0.280 2.601 10.883 1.00 15.42 H new ATOM 0 HA3 GLY A 15 -0.830 1.696 11.893 1.00 15.42 H new ATOM 236 N VAL A 16 -1.143 -0.311 10.319 1.00 62.43 N ATOM 237 CA VAL A 16 -1.069 -1.620 9.645 1.00 72.31 C ATOM 238 C VAL A 16 -2.481 -2.088 9.250 1.00 22.41 C ATOM 239 O VAL A 16 -3.491 -1.498 9.671 1.00 71.21 O ATOM 240 CB VAL A 16 -0.396 -2.716 10.572 1.00 1.03 C ATOM 241 CG1 VAL A 16 1.077 -2.374 10.884 1.00 61.31 C ATOM 242 CG2 VAL A 16 -1.205 -2.919 11.881 1.00 14.13 C ATOM 0 H VAL A 16 -1.863 -0.274 11.041 1.00 62.43 H new ATOM 0 HA VAL A 16 -0.453 -1.498 8.754 1.00 72.31 H new ATOM 0 HB VAL A 16 -0.406 -3.655 10.019 1.00 1.03 H new ATOM 0 HG11 VAL A 16 1.503 -3.149 11.522 1.00 61.31 H new ATOM 0 HG12 VAL A 16 1.642 -2.318 9.954 1.00 61.31 H new ATOM 0 HG13 VAL A 16 1.127 -1.414 11.397 1.00 61.31 H new ATOM 0 HG21 VAL A 16 -0.719 -3.676 12.496 1.00 14.13 H new ATOM 0 HG22 VAL A 16 -1.249 -1.979 12.431 1.00 14.13 H new ATOM 0 HG23 VAL A 16 -2.216 -3.244 11.637 1.00 14.13 H new ATOM 252 N ILE A 17 -2.538 -3.140 8.420 1.00 20.51 N ATOM 253 CA ILE A 17 -3.778 -3.887 8.135 1.00 75.34 C ATOM 254 C ILE A 17 -3.550 -5.374 8.469 1.00 53.33 C ATOM 255 O ILE A 17 -2.443 -5.905 8.280 1.00 71.11 O ATOM 256 CB ILE A 17 -4.260 -3.729 6.634 1.00 43.50 C ATOM 257 CG1 ILE A 17 -3.168 -4.224 5.630 1.00 14.24 C ATOM 258 CG2 ILE A 17 -4.663 -2.264 6.323 1.00 24.44 C ATOM 259 CD1 ILE A 17 -3.589 -4.250 4.165 1.00 43.11 C ATOM 0 H ILE A 17 -1.723 -3.500 7.924 1.00 20.51 H new ATOM 0 HA ILE A 17 -4.570 -3.471 8.757 1.00 75.34 H new ATOM 0 HB ILE A 17 -5.142 -4.357 6.509 1.00 43.50 H new ATOM 0 HG12 ILE A 17 -2.292 -3.583 5.727 1.00 14.24 H new ATOM 0 HG13 ILE A 17 -2.861 -5.229 5.920 1.00 14.24 H new ATOM 0 HG21 ILE A 17 -4.989 -2.189 5.286 1.00 24.44 H new ATOM 0 HG22 ILE A 17 -5.477 -1.963 6.982 1.00 24.44 H new ATOM 0 HG23 ILE A 17 -3.806 -1.609 6.483 1.00 24.44 H new ATOM 0 HD11 ILE A 17 -2.760 -4.608 3.554 1.00 43.11 H new ATOM 0 HD12 ILE A 17 -4.443 -4.916 4.044 1.00 43.11 H new ATOM 0 HD13 ILE A 17 -3.865 -3.244 3.848 1.00 43.11 H new ATOM 271 N SER A 18 -4.596 -6.025 8.985 1.00 54.22 N ATOM 272 CA SER A 18 -4.557 -7.441 9.381 1.00 23.24 C ATOM 273 C SER A 18 -4.643 -8.370 8.152 1.00 41.30 C ATOM 274 O SER A 18 -3.925 -9.372 8.066 1.00 34.44 O ATOM 275 CB SER A 18 -5.717 -7.729 10.362 1.00 3.52 C ATOM 276 OG SER A 18 -5.696 -6.820 11.452 1.00 1.10 O ATOM 0 H SER A 18 -5.502 -5.584 9.142 1.00 54.22 H new ATOM 0 HA SER A 18 -3.606 -7.640 9.874 1.00 23.24 H new ATOM 0 HB2 SER A 18 -6.670 -7.652 9.838 1.00 3.52 H new ATOM 0 HB3 SER A 18 -5.639 -8.751 10.734 1.00 3.52 H new ATOM 0 HG SER A 18 -6.439 -7.020 12.059 1.00 1.10 H new ATOM 282 N THR A 19 -5.515 -7.992 7.204 1.00 23.34 N ATOM 283 CA THR A 19 -5.881 -8.815 6.041 1.00 75.50 C ATOM 284 C THR A 19 -4.840 -8.700 4.915 1.00 25.45 C ATOM 285 O THR A 19 -4.242 -7.637 4.709 1.00 2.53 O ATOM 286 CB THR A 19 -7.294 -8.383 5.521 1.00 54.51 C ATOM 287 OG1 THR A 19 -7.323 -6.959 5.300 1.00 74.25 O ATOM 288 CG2 THR A 19 -8.392 -8.764 6.526 1.00 63.22 C ATOM 0 H THR A 19 -5.993 -7.091 7.225 1.00 23.34 H new ATOM 0 HA THR A 19 -5.908 -9.859 6.355 1.00 75.50 H new ATOM 0 HB THR A 19 -7.482 -8.906 4.583 1.00 54.51 H new ATOM 0 HG1 THR A 19 -8.209 -6.697 4.973 1.00 74.25 H new ATOM 0 HG21 THR A 19 -9.363 -8.453 6.140 1.00 63.22 H new ATOM 0 HG22 THR A 19 -8.390 -9.844 6.675 1.00 63.22 H new ATOM 0 HG23 THR A 19 -8.203 -8.266 7.477 1.00 63.22 H new ATOM 296 N VAL A 20 -4.626 -9.819 4.210 1.00 11.10 N ATOM 297 CA VAL A 20 -3.783 -9.878 3.013 1.00 30.12 C ATOM 298 C VAL A 20 -4.634 -9.483 1.798 1.00 2.23 C ATOM 299 O VAL A 20 -5.605 -10.176 1.463 1.00 73.52 O ATOM 300 CB VAL A 20 -3.164 -11.316 2.809 1.00 54.40 C ATOM 301 CG1 VAL A 20 -2.378 -11.414 1.479 1.00 50.32 C ATOM 302 CG2 VAL A 20 -2.266 -11.701 4.009 1.00 63.33 C ATOM 0 H VAL A 20 -5.039 -10.718 4.459 1.00 11.10 H new ATOM 0 HA VAL A 20 -2.950 -9.185 3.130 1.00 30.12 H new ATOM 0 HB VAL A 20 -3.989 -12.026 2.755 1.00 54.40 H new ATOM 0 HG11 VAL A 20 -1.966 -12.418 1.373 1.00 50.32 H new ATOM 0 HG12 VAL A 20 -3.048 -11.206 0.644 1.00 50.32 H new ATOM 0 HG13 VAL A 20 -1.566 -10.687 1.482 1.00 50.32 H new ATOM 0 HG21 VAL A 20 -1.850 -12.695 3.848 1.00 63.33 H new ATOM 0 HG22 VAL A 20 -1.455 -10.979 4.103 1.00 63.33 H new ATOM 0 HG23 VAL A 20 -2.860 -11.700 4.923 1.00 63.33 H new ATOM 312 N VAL A 21 -4.277 -8.361 1.168 1.00 1.35 N ATOM 313 CA VAL A 21 -4.996 -7.815 0.003 1.00 31.33 C ATOM 314 C VAL A 21 -4.321 -8.303 -1.294 1.00 61.03 C ATOM 315 O VAL A 21 -3.093 -8.271 -1.393 1.00 31.33 O ATOM 316 CB VAL A 21 -5.015 -6.245 0.068 1.00 65.14 C ATOM 317 CG1 VAL A 21 -5.732 -5.627 -1.151 1.00 41.11 C ATOM 318 CG2 VAL A 21 -5.661 -5.768 1.390 1.00 53.43 C ATOM 0 H VAL A 21 -3.475 -7.798 1.451 1.00 1.35 H new ATOM 0 HA VAL A 21 -6.027 -8.167 0.014 1.00 31.33 H new ATOM 0 HB VAL A 21 -3.981 -5.900 0.040 1.00 65.14 H new ATOM 0 HG11 VAL A 21 -5.723 -4.540 -1.066 1.00 41.11 H new ATOM 0 HG12 VAL A 21 -5.218 -5.924 -2.065 1.00 41.11 H new ATOM 0 HG13 VAL A 21 -6.763 -5.979 -1.184 1.00 41.11 H new ATOM 0 HG21 VAL A 21 -5.667 -4.678 1.420 1.00 53.43 H new ATOM 0 HG22 VAL A 21 -6.685 -6.138 1.449 1.00 53.43 H new ATOM 0 HG23 VAL A 21 -5.088 -6.151 2.234 1.00 53.43 H new ATOM 328 N GLY A 22 -5.140 -8.764 -2.263 1.00 21.53 N ATOM 329 CA GLY A 22 -4.652 -9.320 -3.532 1.00 45.44 C ATOM 330 C GLY A 22 -4.056 -8.284 -4.482 1.00 53.51 C ATOM 331 O GLY A 22 -4.601 -7.185 -4.634 1.00 54.34 O ATOM 0 H GLY A 22 -6.157 -8.759 -2.183 1.00 21.53 H new ATOM 0 HA2 GLY A 22 -3.897 -10.077 -3.318 1.00 45.44 H new ATOM 0 HA3 GLY A 22 -5.476 -9.826 -4.035 1.00 45.44 H new ATOM 335 N LEU A 23 -2.953 -8.669 -5.146 1.00 23.40 N ATOM 336 CA LEU A 23 -2.217 -7.808 -6.094 1.00 33.22 C ATOM 337 C LEU A 23 -3.146 -7.319 -7.232 1.00 1.14 C ATOM 338 O LEU A 23 -3.057 -6.160 -7.660 1.00 70.54 O ATOM 339 CB LEU A 23 -0.977 -8.601 -6.629 1.00 62.41 C ATOM 340 CG LEU A 23 0.093 -7.829 -7.502 1.00 34.02 C ATOM 341 CD1 LEU A 23 1.462 -8.547 -7.461 1.00 12.43 C ATOM 342 CD2 LEU A 23 -0.352 -7.651 -8.977 1.00 61.54 C ATOM 0 H LEU A 23 -2.541 -9.596 -5.040 1.00 23.40 H new ATOM 0 HA LEU A 23 -1.861 -6.910 -5.589 1.00 33.22 H new ATOM 0 HB2 LEU A 23 -0.459 -9.026 -5.769 1.00 62.41 H new ATOM 0 HB3 LEU A 23 -1.349 -9.436 -7.222 1.00 62.41 H new ATOM 0 HG LEU A 23 0.185 -6.837 -7.060 1.00 34.02 H new ATOM 0 HD11 LEU A 23 2.180 -7.996 -8.069 1.00 12.43 H new ATOM 0 HD12 LEU A 23 1.818 -8.593 -6.432 1.00 12.43 H new ATOM 0 HD13 LEU A 23 1.354 -9.558 -7.853 1.00 12.43 H new ATOM 0 HD21 LEU A 23 0.421 -7.115 -9.528 1.00 61.54 H new ATOM 0 HD22 LEU A 23 -0.508 -8.630 -9.431 1.00 61.54 H new ATOM 0 HD23 LEU A 23 -1.282 -7.083 -9.011 1.00 61.54 H new ATOM 354 N ASN A 24 -4.063 -8.203 -7.676 1.00 1.14 N ATOM 355 CA ASN A 24 -4.979 -7.929 -8.808 1.00 12.22 C ATOM 356 C ASN A 24 -6.095 -6.923 -8.425 1.00 40.01 C ATOM 357 O ASN A 24 -6.669 -6.268 -9.305 1.00 21.23 O ATOM 358 CB ASN A 24 -5.594 -9.265 -9.330 1.00 71.11 C ATOM 359 CG ASN A 24 -6.331 -9.141 -10.672 1.00 44.41 C ATOM 360 OD1 ASN A 24 -6.015 -8.286 -11.501 1.00 74.41 O ATOM 361 ND2 ASN A 24 -7.292 -10.016 -10.916 1.00 35.13 N ATOM 0 H ASN A 24 -4.191 -9.126 -7.262 1.00 1.14 H new ATOM 0 HA ASN A 24 -4.395 -7.467 -9.604 1.00 12.22 H new ATOM 0 HB2 ASN A 24 -4.797 -10.002 -9.433 1.00 71.11 H new ATOM 0 HB3 ASN A 24 -6.288 -9.648 -8.582 1.00 71.11 H new ATOM 0 HD21 ASN A 24 -7.789 -9.992 -11.806 1.00 35.13 H new ATOM 0 HD22 ASN A 24 -7.536 -10.715 -10.214 1.00 35.13 H new ATOM 368 N ILE A 25 -6.389 -6.778 -7.110 1.00 44.51 N ATOM 369 CA ILE A 25 -7.483 -5.885 -6.641 1.00 22.44 C ATOM 370 C ILE A 25 -6.927 -4.537 -6.133 1.00 31.23 C ATOM 371 O ILE A 25 -7.685 -3.686 -5.649 1.00 73.21 O ATOM 372 CB ILE A 25 -8.419 -6.579 -5.567 1.00 1.11 C ATOM 373 CG1 ILE A 25 -7.683 -6.844 -4.219 1.00 52.34 C ATOM 374 CG2 ILE A 25 -9.015 -7.892 -6.135 1.00 35.44 C ATOM 375 CD1 ILE A 25 -8.561 -7.384 -3.091 1.00 31.41 C ATOM 0 H ILE A 25 -5.892 -7.261 -6.361 1.00 44.51 H new ATOM 0 HA ILE A 25 -8.114 -5.679 -7.506 1.00 22.44 H new ATOM 0 HB ILE A 25 -9.232 -5.885 -5.352 1.00 1.11 H new ATOM 0 HG12 ILE A 25 -6.874 -7.552 -4.399 1.00 52.34 H new ATOM 0 HG13 ILE A 25 -7.223 -5.913 -3.886 1.00 52.34 H new ATOM 0 HG21 ILE A 25 -9.655 -8.356 -5.384 1.00 35.44 H new ATOM 0 HG22 ILE A 25 -9.603 -7.669 -7.026 1.00 35.44 H new ATOM 0 HG23 ILE A 25 -8.207 -8.576 -6.395 1.00 35.44 H new ATOM 0 HD11 ILE A 25 -7.954 -7.534 -2.198 1.00 31.41 H new ATOM 0 HD12 ILE A 25 -9.355 -6.670 -2.874 1.00 31.41 H new ATOM 0 HD13 ILE A 25 -9.001 -8.334 -3.395 1.00 31.41 H new ATOM 387 N ILE A 26 -5.596 -4.351 -6.276 1.00 53.52 N ATOM 388 CA ILE A 26 -4.921 -3.058 -6.067 1.00 74.12 C ATOM 389 C ILE A 26 -5.230 -2.133 -7.262 1.00 0.03 C ATOM 390 O ILE A 26 -4.957 -2.498 -8.417 1.00 35.33 O ATOM 391 CB ILE A 26 -3.359 -3.264 -5.940 1.00 11.21 C ATOM 392 CG1 ILE A 26 -2.980 -4.197 -4.737 1.00 14.43 C ATOM 393 CG2 ILE A 26 -2.596 -1.916 -5.864 1.00 50.02 C ATOM 394 CD1 ILE A 26 -3.351 -3.691 -3.355 1.00 32.03 C ATOM 0 H ILE A 26 -4.959 -5.102 -6.542 1.00 53.52 H new ATOM 0 HA ILE A 26 -5.285 -2.607 -5.144 1.00 74.12 H new ATOM 0 HB ILE A 26 -3.043 -3.767 -6.854 1.00 11.21 H new ATOM 0 HG12 ILE A 26 -3.460 -5.164 -4.888 1.00 14.43 H new ATOM 0 HG13 ILE A 26 -1.904 -4.368 -4.762 1.00 14.43 H new ATOM 0 HG21 ILE A 26 -1.526 -2.108 -5.778 1.00 50.02 H new ATOM 0 HG22 ILE A 26 -2.789 -1.337 -6.767 1.00 50.02 H new ATOM 0 HG23 ILE A 26 -2.935 -1.354 -4.994 1.00 50.02 H new ATOM 0 HD11 ILE A 26 -3.040 -4.419 -2.605 1.00 32.03 H new ATOM 0 HD12 ILE A 26 -2.850 -2.741 -3.169 1.00 32.03 H new ATOM 0 HD13 ILE A 26 -4.430 -3.549 -3.297 1.00 32.03 H new ATOM 406 N ASP A 27 -5.795 -0.949 -6.983 1.00 74.11 N ATOM 407 CA ASP A 27 -6.182 0.025 -8.027 1.00 23.00 C ATOM 408 C ASP A 27 -5.069 1.065 -8.236 1.00 55.34 C ATOM 409 O ASP A 27 -4.555 1.223 -9.349 1.00 71.42 O ATOM 410 CB ASP A 27 -7.524 0.706 -7.642 1.00 70.24 C ATOM 411 CG ASP A 27 -8.042 1.715 -8.685 1.00 50.24 C ATOM 412 OD1 ASP A 27 -8.267 2.896 -8.339 1.00 70.03 O ATOM 413 OD2 ASP A 27 -8.238 1.315 -9.858 1.00 41.34 O ATOM 0 H ASP A 27 -5.998 -0.636 -6.034 1.00 74.11 H new ATOM 0 HA ASP A 27 -6.322 -0.502 -8.971 1.00 23.00 H new ATOM 0 HB2 ASP A 27 -8.280 -0.065 -7.492 1.00 70.24 H new ATOM 0 HB3 ASP A 27 -7.398 1.219 -6.688 1.00 70.24 H new ATOM 418 N ARG A 28 -4.677 1.748 -7.150 1.00 44.25 N ATOM 419 CA ARG A 28 -3.681 2.835 -7.203 1.00 12.31 C ATOM 420 C ARG A 28 -2.895 2.899 -5.882 1.00 32.04 C ATOM 421 O ARG A 28 -3.487 2.829 -4.804 1.00 11.31 O ATOM 422 CB ARG A 28 -4.397 4.190 -7.496 1.00 53.21 C ATOM 423 CG ARG A 28 -3.496 5.453 -7.428 1.00 54.21 C ATOM 424 CD ARG A 28 -4.314 6.755 -7.490 1.00 12.04 C ATOM 425 NE ARG A 28 -5.302 6.842 -6.391 1.00 33.52 N ATOM 426 CZ ARG A 28 -6.365 7.670 -6.360 1.00 2.54 C ATOM 427 NH1 ARG A 28 -6.616 8.515 -7.363 1.00 34.35 N ATOM 428 NH2 ARG A 28 -7.180 7.653 -5.316 1.00 1.53 N ATOM 0 H ARG A 28 -5.038 1.566 -6.214 1.00 44.25 H new ATOM 0 HA ARG A 28 -2.972 2.638 -8.007 1.00 12.31 H new ATOM 0 HB2 ARG A 28 -4.844 4.137 -8.489 1.00 53.21 H new ATOM 0 HB3 ARG A 28 -5.214 4.310 -6.785 1.00 53.21 H new ATOM 0 HG2 ARG A 28 -2.916 5.434 -6.505 1.00 54.21 H new ATOM 0 HG3 ARG A 28 -2.784 5.434 -8.253 1.00 54.21 H new ATOM 0 HD2 ARG A 28 -3.639 7.610 -7.440 1.00 12.04 H new ATOM 0 HD3 ARG A 28 -4.831 6.813 -8.448 1.00 12.04 H new ATOM 0 HE ARG A 28 -5.167 6.224 -5.591 1.00 33.52 H new ATOM 0 HH11 ARG A 28 -5.997 8.543 -8.174 1.00 34.35 H new ATOM 0 HH12 ARG A 28 -7.426 9.133 -7.319 1.00 34.35 H new ATOM 0 HH21 ARG A 28 -7.002 7.015 -4.540 1.00 1.53 H new ATOM 0 HH22 ARG A 28 -7.986 8.278 -5.288 1.00 1.53 H new ATOM 442 N ILE A 29 -1.565 3.062 -5.990 1.00 74.03 N ATOM 443 CA ILE A 29 -0.641 3.181 -4.843 1.00 72.32 C ATOM 444 C ILE A 29 -0.164 4.647 -4.721 1.00 64.44 C ATOM 445 O ILE A 29 0.000 5.340 -5.731 1.00 41.42 O ATOM 446 CB ILE A 29 0.603 2.216 -5.038 1.00 2.15 C ATOM 447 CG1 ILE A 29 0.121 0.731 -5.142 1.00 34.32 C ATOM 448 CG2 ILE A 29 1.659 2.387 -3.911 1.00 52.05 C ATOM 449 CD1 ILE A 29 1.219 -0.297 -5.382 1.00 51.42 C ATOM 0 H ILE A 29 -1.091 3.116 -6.892 1.00 74.03 H new ATOM 0 HA ILE A 29 -1.161 2.892 -3.930 1.00 72.32 H new ATOM 0 HB ILE A 29 1.095 2.491 -5.971 1.00 2.15 H new ATOM 0 HG12 ILE A 29 -0.402 0.471 -4.221 1.00 34.32 H new ATOM 0 HG13 ILE A 29 -0.605 0.658 -5.952 1.00 34.32 H new ATOM 0 HG21 ILE A 29 2.492 1.706 -4.087 1.00 52.05 H new ATOM 0 HG22 ILE A 29 2.024 3.414 -3.907 1.00 52.05 H new ATOM 0 HG23 ILE A 29 1.203 2.161 -2.947 1.00 52.05 H new ATOM 0 HD11 ILE A 29 0.779 -1.293 -5.438 1.00 51.42 H new ATOM 0 HD12 ILE A 29 1.729 -0.072 -6.319 1.00 51.42 H new ATOM 0 HD13 ILE A 29 1.935 -0.262 -4.561 1.00 51.42 H new ATOM 461 N GLN A 30 0.033 5.108 -3.479 1.00 1.12 N ATOM 462 CA GLN A 30 0.569 6.442 -3.168 1.00 70.42 C ATOM 463 C GLN A 30 1.598 6.303 -2.047 1.00 30.04 C ATOM 464 O GLN A 30 1.306 5.722 -1.001 1.00 23.11 O ATOM 465 CB GLN A 30 -0.574 7.399 -2.738 1.00 11.42 C ATOM 466 CG GLN A 30 -0.108 8.795 -2.244 1.00 65.22 C ATOM 467 CD GLN A 30 -1.254 9.701 -1.792 1.00 50.24 C ATOM 468 OE1 GLN A 30 -2.367 9.620 -2.312 1.00 3.11 O ATOM 469 NE2 GLN A 30 -1.003 10.557 -0.809 1.00 33.14 N ATOM 0 H GLN A 30 -0.179 4.556 -2.648 1.00 1.12 H new ATOM 0 HA GLN A 30 1.043 6.864 -4.054 1.00 70.42 H new ATOM 0 HB2 GLN A 30 -1.250 7.536 -3.582 1.00 11.42 H new ATOM 0 HB3 GLN A 30 -1.148 6.922 -1.944 1.00 11.42 H new ATOM 0 HG2 GLN A 30 0.588 8.664 -1.416 1.00 65.22 H new ATOM 0 HG3 GLN A 30 0.440 9.290 -3.046 1.00 65.22 H new ATOM 0 HE21 GLN A 30 -0.071 10.602 -0.397 1.00 33.14 H new ATOM 0 HE22 GLN A 30 -1.742 11.170 -0.465 1.00 33.14 H new ATOM 478 N VAL A 31 2.805 6.815 -2.280 1.00 54.13 N ATOM 479 CA VAL A 31 3.888 6.820 -1.287 1.00 73.22 C ATOM 480 C VAL A 31 4.166 8.266 -0.846 1.00 4.25 C ATOM 481 O VAL A 31 4.614 9.087 -1.660 1.00 73.33 O ATOM 482 CB VAL A 31 5.188 6.156 -1.878 1.00 44.42 C ATOM 483 CG1 VAL A 31 6.363 6.221 -0.880 1.00 42.55 C ATOM 484 CG2 VAL A 31 4.915 4.690 -2.317 1.00 61.53 C ATOM 0 H VAL A 31 3.065 7.242 -3.169 1.00 54.13 H new ATOM 0 HA VAL A 31 3.582 6.235 -0.420 1.00 73.22 H new ATOM 0 HB VAL A 31 5.474 6.728 -2.761 1.00 44.42 H new ATOM 0 HG11 VAL A 31 7.242 5.753 -1.322 1.00 42.55 H new ATOM 0 HG12 VAL A 31 6.585 7.262 -0.646 1.00 42.55 H new ATOM 0 HG13 VAL A 31 6.093 5.693 0.035 1.00 42.55 H new ATOM 0 HG21 VAL A 31 5.829 4.255 -2.721 1.00 61.53 H new ATOM 0 HG22 VAL A 31 4.586 4.108 -1.456 1.00 61.53 H new ATOM 0 HG23 VAL A 31 4.138 4.678 -3.082 1.00 61.53 H new ATOM 494 N THR A 32 3.858 8.578 0.429 1.00 23.11 N ATOM 495 CA THR A 32 4.114 9.895 1.026 1.00 51.15 C ATOM 496 C THR A 32 5.552 9.927 1.614 1.00 35.11 C ATOM 497 O THR A 32 5.892 9.052 2.437 1.00 52.43 O ATOM 498 CB THR A 32 3.059 10.203 2.143 1.00 10.44 C ATOM 499 OG1 THR A 32 1.736 9.972 1.625 1.00 4.53 O ATOM 500 CG2 THR A 32 3.150 11.656 2.659 1.00 64.22 C ATOM 0 H THR A 32 3.423 7.917 1.073 1.00 23.11 H new ATOM 0 HA THR A 32 4.026 10.660 0.255 1.00 51.15 H new ATOM 0 HB THR A 32 3.271 9.540 2.982 1.00 10.44 H new ATOM 0 HG1 THR A 32 1.177 9.570 2.323 1.00 4.53 H new ATOM 0 HG21 THR A 32 2.397 11.816 3.431 1.00 64.22 H new ATOM 0 HG22 THR A 32 4.141 11.832 3.077 1.00 64.22 H new ATOM 0 HG23 THR A 32 2.976 12.347 1.834 1.00 64.22 H new ATOM 508 N PRO A 33 6.430 10.908 1.181 1.00 54.10 N ATOM 509 CA PRO A 33 7.844 11.004 1.646 1.00 31.34 C ATOM 510 C PRO A 33 7.986 11.307 3.168 1.00 12.13 C ATOM 511 O PRO A 33 7.221 12.125 3.707 1.00 14.44 O ATOM 512 CB PRO A 33 8.439 12.163 0.789 1.00 73.50 C ATOM 513 CG PRO A 33 7.493 12.309 -0.371 1.00 31.01 C ATOM 514 CD PRO A 33 6.127 11.984 0.193 1.00 64.40 C ATOM 0 HA PRO A 33 8.362 10.053 1.520 1.00 31.34 H new ATOM 0 HB2 PRO A 33 8.505 13.087 1.364 1.00 73.50 H new ATOM 0 HB3 PRO A 33 9.447 11.926 0.450 1.00 73.50 H new ATOM 0 HG2 PRO A 33 7.521 13.320 -0.778 1.00 31.01 H new ATOM 0 HG3 PRO A 33 7.756 11.631 -1.183 1.00 31.01 H new ATOM 0 HD2 PRO A 33 5.667 12.851 0.667 1.00 64.40 H new ATOM 0 HD3 PRO A 33 5.440 11.642 -0.581 1.00 64.40 H new ATOM 522 N PRO A 34 8.976 10.651 3.876 1.00 72.03 N ATOM 523 CA PRO A 34 9.264 10.914 5.310 1.00 71.10 C ATOM 524 C PRO A 34 9.712 12.371 5.567 1.00 15.30 C ATOM 525 O PRO A 34 10.869 12.741 5.304 1.00 1.32 O ATOM 526 CB PRO A 34 10.397 9.895 5.653 1.00 70.43 C ATOM 527 CG PRO A 34 10.998 9.508 4.335 1.00 3.12 C ATOM 528 CD PRO A 34 9.858 9.573 3.342 1.00 4.24 C ATOM 0 HA PRO A 34 8.379 10.792 5.934 1.00 71.10 H new ATOM 0 HB2 PRO A 34 11.143 10.344 6.308 1.00 70.43 H new ATOM 0 HB3 PRO A 34 9.998 9.024 6.173 1.00 70.43 H new ATOM 0 HG2 PRO A 34 11.803 10.188 4.055 1.00 3.12 H new ATOM 0 HG3 PRO A 34 11.427 8.507 4.377 1.00 3.12 H new ATOM 0 HD2 PRO A 34 10.215 9.809 2.339 1.00 4.24 H new ATOM 0 HD3 PRO A 34 9.331 8.621 3.277 1.00 4.24 H new ATOM 536 N GLY A 35 8.771 13.200 6.037 1.00 14.45 N ATOM 537 CA GLY A 35 9.046 14.597 6.349 1.00 34.54 C ATOM 538 C GLY A 35 7.772 15.403 6.548 1.00 41.32 C ATOM 539 O GLY A 35 7.654 16.166 7.517 1.00 33.23 O ATOM 0 H GLY A 35 7.806 12.918 6.209 1.00 14.45 H new ATOM 0 HA2 GLY A 35 9.654 14.653 7.252 1.00 34.54 H new ATOM 0 HA3 GLY A 35 9.631 15.039 5.543 1.00 34.54 H new ATOM 543 N ASN A 36 6.798 15.223 5.635 1.00 2.25 N ATOM 544 CA ASN A 36 5.553 16.016 5.602 1.00 62.33 C ATOM 545 C ASN A 36 4.514 15.440 6.596 1.00 42.54 C ATOM 546 O ASN A 36 3.572 14.750 6.213 1.00 31.34 O ATOM 547 CB ASN A 36 5.006 16.075 4.147 1.00 2.30 C ATOM 548 CG ASN A 36 3.741 16.940 3.992 1.00 62.52 C ATOM 549 OD1 ASN A 36 3.821 18.152 3.799 1.00 22.41 O ATOM 550 ND2 ASN A 36 2.567 16.328 4.082 1.00 22.25 N ATOM 0 H ASN A 36 6.852 14.521 4.897 1.00 2.25 H new ATOM 0 HA ASN A 36 5.763 17.037 5.920 1.00 62.33 H new ATOM 0 HB2 ASN A 36 5.784 16.466 3.492 1.00 2.30 H new ATOM 0 HB3 ASN A 36 4.785 15.062 3.811 1.00 2.30 H new ATOM 0 HD21 ASN A 36 1.704 16.864 3.991 1.00 22.25 H new ATOM 0 HD22 ASN A 36 2.528 15.321 4.242 1.00 22.25 H new ATOM 557 N GLY A 37 4.744 15.693 7.894 1.00 24.10 N ATOM 558 CA GLY A 37 3.831 15.272 8.965 1.00 41.05 C ATOM 559 C GLY A 37 4.047 13.843 9.464 1.00 4.13 C ATOM 560 O GLY A 37 3.583 13.505 10.557 1.00 14.11 O ATOM 0 H GLY A 37 5.567 16.194 8.229 1.00 24.10 H new ATOM 0 HA2 GLY A 37 3.940 15.956 9.806 1.00 41.05 H new ATOM 0 HA3 GLY A 37 2.806 15.366 8.608 1.00 41.05 H new ATOM 564 N CYS A 38 4.734 13.001 8.671 1.00 73.23 N ATOM 565 CA CYS A 38 5.085 11.623 9.051 1.00 24.41 C ATOM 566 C CYS A 38 6.615 11.458 8.978 1.00 1.40 C ATOM 567 O CYS A 38 7.214 11.838 7.971 1.00 24.14 O ATOM 568 CB CYS A 38 4.394 10.620 8.106 1.00 12.21 C ATOM 569 SG CYS A 38 4.622 10.977 6.336 1.00 45.34 S ATOM 0 H CYS A 38 5.063 13.261 7.741 1.00 73.23 H new ATOM 0 HA CYS A 38 4.746 11.425 10.068 1.00 24.41 H new ATOM 0 HB2 CYS A 38 4.775 9.620 8.315 1.00 12.21 H new ATOM 0 HB3 CYS A 38 3.327 10.607 8.327 1.00 12.21 H new ATOM 0 HG CYS A 38 5.786 11.525 6.150 1.00 45.34 H new ATOM 574 N PRO A 39 7.278 10.896 10.041 1.00 71.42 N ATOM 575 CA PRO A 39 8.751 10.719 10.065 1.00 12.40 C ATOM 576 C PRO A 39 9.233 9.473 9.279 1.00 34.42 C ATOM 577 O PRO A 39 10.437 9.260 9.138 1.00 73.55 O ATOM 578 CB PRO A 39 9.042 10.591 11.578 1.00 31.21 C ATOM 579 CG PRO A 39 7.824 9.904 12.129 1.00 2.11 C ATOM 580 CD PRO A 39 6.651 10.409 11.302 1.00 52.25 C ATOM 0 HA PRO A 39 9.279 11.539 9.578 1.00 12.40 H new ATOM 0 HB2 PRO A 39 9.945 10.009 11.762 1.00 31.21 H new ATOM 0 HB3 PRO A 39 9.192 11.567 12.039 1.00 31.21 H new ATOM 0 HG2 PRO A 39 7.918 8.821 12.053 1.00 2.11 H new ATOM 0 HG3 PRO A 39 7.687 10.138 13.185 1.00 2.11 H new ATOM 0 HD2 PRO A 39 5.929 9.616 11.108 1.00 52.25 H new ATOM 0 HD3 PRO A 39 6.116 11.208 11.815 1.00 52.25 H new ATOM 588 N LYS A 40 8.288 8.660 8.766 1.00 21.31 N ATOM 589 CA LYS A 40 8.587 7.410 8.028 1.00 13.32 C ATOM 590 C LYS A 40 7.955 7.451 6.626 1.00 60.04 C ATOM 591 O LYS A 40 7.052 8.260 6.366 1.00 13.14 O ATOM 592 CB LYS A 40 8.058 6.173 8.806 1.00 75.12 C ATOM 593 CG LYS A 40 8.699 5.973 10.194 1.00 52.55 C ATOM 594 CD LYS A 40 8.193 4.693 10.896 1.00 42.54 C ATOM 595 CE LYS A 40 8.753 4.541 12.322 1.00 43.11 C ATOM 596 NZ LYS A 40 8.298 5.635 13.228 1.00 31.01 N ATOM 0 H LYS A 40 7.290 8.851 8.851 1.00 21.31 H new ATOM 0 HA LYS A 40 9.669 7.326 7.929 1.00 13.32 H new ATOM 0 HB2 LYS A 40 6.979 6.269 8.928 1.00 75.12 H new ATOM 0 HB3 LYS A 40 8.232 5.280 8.206 1.00 75.12 H new ATOM 0 HG2 LYS A 40 9.783 5.922 10.087 1.00 52.55 H new ATOM 0 HG3 LYS A 40 8.481 6.838 10.820 1.00 52.55 H new ATOM 0 HD2 LYS A 40 7.104 4.712 10.937 1.00 42.54 H new ATOM 0 HD3 LYS A 40 8.475 3.822 10.304 1.00 42.54 H new ATOM 0 HE2 LYS A 40 8.442 3.580 12.732 1.00 43.11 H new ATOM 0 HE3 LYS A 40 9.842 4.534 12.283 1.00 43.11 H new ATOM 0 HZ1 LYS A 40 8.571 5.412 14.206 1.00 31.01 H new ATOM 0 HZ2 LYS A 40 8.741 6.531 12.941 1.00 31.01 H new ATOM 0 HZ3 LYS A 40 7.264 5.726 13.170 1.00 31.01 H new ATOM 610 N THR A 41 8.460 6.577 5.732 1.00 3.31 N ATOM 611 CA THR A 41 7.911 6.392 4.386 1.00 11.10 C ATOM 612 C THR A 41 6.529 5.718 4.497 1.00 12.14 C ATOM 613 O THR A 41 6.428 4.561 4.934 1.00 62.41 O ATOM 614 CB THR A 41 8.874 5.525 3.499 1.00 64.13 C ATOM 615 OG1 THR A 41 10.154 6.173 3.399 1.00 72.01 O ATOM 616 CG2 THR A 41 8.318 5.282 2.077 1.00 53.20 C ATOM 0 H THR A 41 9.263 5.980 5.930 1.00 3.31 H new ATOM 0 HA THR A 41 7.808 7.365 3.906 1.00 11.10 H new ATOM 0 HB THR A 41 8.969 4.555 3.986 1.00 64.13 H new ATOM 0 HG1 THR A 41 10.754 5.629 2.847 1.00 72.01 H new ATOM 0 HG21 THR A 41 9.025 4.677 1.508 1.00 53.20 H new ATOM 0 HG22 THR A 41 7.364 4.759 2.144 1.00 53.20 H new ATOM 0 HG23 THR A 41 8.173 6.238 1.575 1.00 53.20 H new ATOM 624 N GLU A 42 5.482 6.454 4.117 1.00 32.11 N ATOM 625 CA GLU A 42 4.092 5.987 4.205 1.00 4.41 C ATOM 626 C GLU A 42 3.655 5.423 2.850 1.00 21.33 C ATOM 627 O GLU A 42 3.879 6.054 1.820 1.00 73.51 O ATOM 628 CB GLU A 42 3.172 7.154 4.629 1.00 52.13 C ATOM 629 CG GLU A 42 1.682 6.779 4.732 1.00 12.14 C ATOM 630 CD GLU A 42 0.806 7.974 5.088 1.00 50.23 C ATOM 631 OE1 GLU A 42 0.521 8.176 6.289 1.00 63.14 O ATOM 632 OE2 GLU A 42 0.411 8.731 4.167 1.00 24.23 O ATOM 0 H GLU A 42 5.573 7.396 3.737 1.00 32.11 H new ATOM 0 HA GLU A 42 4.019 5.199 4.955 1.00 4.41 H new ATOM 0 HB2 GLU A 42 3.507 7.533 5.594 1.00 52.13 H new ATOM 0 HB3 GLU A 42 3.282 7.967 3.911 1.00 52.13 H new ATOM 0 HG2 GLU A 42 1.350 6.358 3.783 1.00 12.14 H new ATOM 0 HG3 GLU A 42 1.557 6.002 5.487 1.00 12.14 H new ATOM 639 N VAL A 43 3.072 4.211 2.847 1.00 21.42 N ATOM 640 CA VAL A 43 2.510 3.590 1.641 1.00 13.34 C ATOM 641 C VAL A 43 1.000 3.389 1.864 1.00 62.21 C ATOM 642 O VAL A 43 0.587 2.470 2.584 1.00 70.31 O ATOM 643 CB VAL A 43 3.225 2.214 1.311 1.00 12.41 C ATOM 644 CG1 VAL A 43 2.703 1.613 -0.015 1.00 63.20 C ATOM 645 CG2 VAL A 43 4.768 2.365 1.274 1.00 61.03 C ATOM 0 H VAL A 43 2.979 3.636 3.684 1.00 21.42 H new ATOM 0 HA VAL A 43 2.676 4.241 0.783 1.00 13.34 H new ATOM 0 HB VAL A 43 2.978 1.523 2.117 1.00 12.41 H new ATOM 0 HG11 VAL A 43 3.213 0.670 -0.213 1.00 63.20 H new ATOM 0 HG12 VAL A 43 1.630 1.436 0.063 1.00 63.20 H new ATOM 0 HG13 VAL A 43 2.897 2.309 -0.831 1.00 63.20 H new ATOM 0 HG21 VAL A 43 5.223 1.401 1.045 1.00 61.03 H new ATOM 0 HG22 VAL A 43 5.045 3.088 0.507 1.00 61.03 H new ATOM 0 HG23 VAL A 43 5.123 2.712 2.244 1.00 61.03 H new ATOM 655 N VAL A 44 0.190 4.285 1.281 1.00 20.25 N ATOM 656 CA VAL A 44 -1.288 4.213 1.329 1.00 21.35 C ATOM 657 C VAL A 44 -1.815 3.813 -0.056 1.00 32.41 C ATOM 658 O VAL A 44 -1.486 4.444 -1.065 1.00 52.02 O ATOM 659 CB VAL A 44 -1.971 5.562 1.828 1.00 33.31 C ATOM 660 CG1 VAL A 44 -1.719 5.795 3.333 1.00 43.34 C ATOM 661 CG2 VAL A 44 -1.515 6.803 1.018 1.00 64.23 C ATOM 0 H VAL A 44 0.539 5.088 0.758 1.00 20.25 H new ATOM 0 HA VAL A 44 -1.557 3.458 2.068 1.00 21.35 H new ATOM 0 HB VAL A 44 -3.041 5.436 1.660 1.00 33.31 H new ATOM 0 HG11 VAL A 44 -2.198 6.724 3.643 1.00 43.34 H new ATOM 0 HG12 VAL A 44 -2.134 4.965 3.904 1.00 43.34 H new ATOM 0 HG13 VAL A 44 -0.647 5.861 3.516 1.00 43.34 H new ATOM 0 HG21 VAL A 44 -2.014 7.692 1.403 1.00 64.23 H new ATOM 0 HG22 VAL A 44 -0.436 6.922 1.112 1.00 64.23 H new ATOM 0 HG23 VAL A 44 -1.775 6.668 -0.032 1.00 64.23 H new ATOM 671 N ILE A 45 -2.611 2.740 -0.103 1.00 52.22 N ATOM 672 CA ILE A 45 -3.115 2.163 -1.353 1.00 61.41 C ATOM 673 C ILE A 45 -4.651 2.223 -1.373 1.00 30.23 C ATOM 674 O ILE A 45 -5.303 1.817 -0.406 1.00 13.45 O ATOM 675 CB ILE A 45 -2.644 0.664 -1.512 1.00 11.13 C ATOM 676 CG1 ILE A 45 -1.089 0.545 -1.408 1.00 5.33 C ATOM 677 CG2 ILE A 45 -3.163 0.058 -2.834 1.00 44.21 C ATOM 678 CD1 ILE A 45 -0.546 -0.881 -1.422 1.00 3.42 C ATOM 0 H ILE A 45 -2.926 2.244 0.731 1.00 52.22 H new ATOM 0 HA ILE A 45 -2.714 2.744 -2.184 1.00 61.41 H new ATOM 0 HB ILE A 45 -3.074 0.091 -0.690 1.00 11.13 H new ATOM 0 HG12 ILE A 45 -0.642 1.095 -2.236 1.00 5.33 H new ATOM 0 HG13 ILE A 45 -0.764 1.032 -0.489 1.00 5.33 H new ATOM 0 HG21 ILE A 45 -2.824 -0.975 -2.919 1.00 44.21 H new ATOM 0 HG22 ILE A 45 -4.253 0.085 -2.843 1.00 44.21 H new ATOM 0 HG23 ILE A 45 -2.779 0.636 -3.675 1.00 44.21 H new ATOM 0 HD11 ILE A 45 0.541 -0.857 -1.345 1.00 3.42 H new ATOM 0 HD12 ILE A 45 -0.957 -1.435 -0.578 1.00 3.42 H new ATOM 0 HD13 ILE A 45 -0.834 -1.371 -2.352 1.00 3.42 H new ATOM 690 N TRP A 46 -5.215 2.746 -2.468 1.00 71.11 N ATOM 691 CA TRP A 46 -6.645 2.632 -2.772 1.00 44.03 C ATOM 692 C TRP A 46 -6.860 1.308 -3.530 1.00 22.54 C ATOM 693 O TRP A 46 -6.184 1.054 -4.543 1.00 50.31 O ATOM 694 CB TRP A 46 -7.118 3.825 -3.643 1.00 1.34 C ATOM 695 CG TRP A 46 -7.118 5.162 -2.943 1.00 41.33 C ATOM 696 CD1 TRP A 46 -6.040 5.972 -2.687 1.00 64.41 C ATOM 697 CD2 TRP A 46 -8.269 5.855 -2.428 1.00 53.04 C ATOM 698 NE1 TRP A 46 -6.456 7.116 -2.051 1.00 52.54 N ATOM 699 CE2 TRP A 46 -7.815 7.067 -1.879 1.00 73.34 C ATOM 700 CE3 TRP A 46 -9.637 5.562 -2.379 1.00 64.24 C ATOM 701 CZ2 TRP A 46 -8.680 7.990 -1.293 1.00 20.13 C ATOM 702 CZ3 TRP A 46 -10.498 6.475 -1.794 1.00 31.42 C ATOM 703 CH2 TRP A 46 -10.016 7.678 -1.258 1.00 61.41 C ATOM 0 H TRP A 46 -4.688 3.263 -3.172 1.00 71.11 H new ATOM 0 HA TRP A 46 -7.224 2.646 -1.849 1.00 44.03 H new ATOM 0 HB2 TRP A 46 -6.476 3.891 -4.522 1.00 1.34 H new ATOM 0 HB3 TRP A 46 -8.127 3.618 -4.000 1.00 1.34 H new ATOM 0 HD1 TRP A 46 -5.017 5.744 -2.947 1.00 64.41 H new ATOM 0 HE1 TRP A 46 -5.850 7.881 -1.754 1.00 52.54 H new ATOM 0 HE3 TRP A 46 -10.015 4.638 -2.791 1.00 64.24 H new ATOM 0 HZ2 TRP A 46 -8.312 8.918 -0.881 1.00 20.13 H new ATOM 0 HZ3 TRP A 46 -11.555 6.258 -1.750 1.00 31.42 H new ATOM 0 HH2 TRP A 46 -10.710 8.373 -0.809 1.00 61.41 H new ATOM 714 N THR A 47 -7.752 0.454 -3.021 1.00 34.21 N ATOM 715 CA THR A 47 -8.186 -0.771 -3.717 1.00 41.03 C ATOM 716 C THR A 47 -9.280 -0.420 -4.748 1.00 42.12 C ATOM 717 O THR A 47 -9.745 0.725 -4.796 1.00 44.31 O ATOM 718 CB THR A 47 -8.726 -1.810 -2.686 1.00 60.51 C ATOM 719 OG1 THR A 47 -9.772 -1.208 -1.911 1.00 62.22 O ATOM 720 CG2 THR A 47 -7.610 -2.292 -1.741 1.00 4.21 C ATOM 0 H THR A 47 -8.197 0.588 -2.113 1.00 34.21 H new ATOM 0 HA THR A 47 -7.335 -1.210 -4.238 1.00 41.03 H new ATOM 0 HB THR A 47 -9.107 -2.671 -3.236 1.00 60.51 H new ATOM 0 HG1 THR A 47 -10.590 -1.159 -2.448 1.00 62.22 H new ATOM 0 HG21 THR A 47 -8.018 -3.015 -1.035 1.00 4.21 H new ATOM 0 HG22 THR A 47 -6.817 -2.762 -2.324 1.00 4.21 H new ATOM 0 HG23 THR A 47 -7.203 -1.441 -1.195 1.00 4.21 H new ATOM 728 N LYS A 48 -9.696 -1.407 -5.570 1.00 72.10 N ATOM 729 CA LYS A 48 -10.802 -1.211 -6.541 1.00 54.42 C ATOM 730 C LYS A 48 -12.172 -1.141 -5.814 1.00 2.30 C ATOM 731 O LYS A 48 -13.184 -0.768 -6.406 1.00 24.53 O ATOM 732 CB LYS A 48 -10.788 -2.324 -7.626 1.00 2.45 C ATOM 733 CG LYS A 48 -11.176 -3.735 -7.135 1.00 65.24 C ATOM 734 CD LYS A 48 -11.086 -4.822 -8.240 1.00 34.21 C ATOM 735 CE LYS A 48 -11.996 -4.533 -9.450 1.00 4.12 C ATOM 736 NZ LYS A 48 -11.960 -5.641 -10.450 1.00 51.05 N ATOM 0 H LYS A 48 -9.288 -2.342 -5.584 1.00 72.10 H new ATOM 0 HA LYS A 48 -10.649 -0.257 -7.045 1.00 54.42 H new ATOM 0 HB2 LYS A 48 -11.470 -2.036 -8.426 1.00 2.45 H new ATOM 0 HB3 LYS A 48 -9.789 -2.371 -8.060 1.00 2.45 H new ATOM 0 HG2 LYS A 48 -10.524 -4.015 -6.307 1.00 65.24 H new ATOM 0 HG3 LYS A 48 -12.193 -3.708 -6.745 1.00 65.24 H new ATOM 0 HD2 LYS A 48 -10.053 -4.901 -8.580 1.00 34.21 H new ATOM 0 HD3 LYS A 48 -11.355 -5.788 -7.813 1.00 34.21 H new ATOM 0 HE2 LYS A 48 -13.020 -4.386 -9.107 1.00 4.12 H new ATOM 0 HE3 LYS A 48 -11.683 -3.604 -9.926 1.00 4.12 H new ATOM 0 HZ1 LYS A 48 -12.585 -5.409 -11.248 1.00 51.05 H new ATOM 0 HZ2 LYS A 48 -10.987 -5.765 -10.796 1.00 51.05 H new ATOM 0 HZ3 LYS A 48 -12.283 -6.523 -10.003 1.00 51.05 H new ATOM 750 N MET A 49 -12.174 -1.511 -4.517 1.00 74.42 N ATOM 751 CA MET A 49 -13.328 -1.336 -3.611 1.00 63.44 C ATOM 752 C MET A 49 -13.319 0.076 -2.977 1.00 11.35 C ATOM 753 O MET A 49 -14.180 0.388 -2.149 1.00 72.14 O ATOM 754 CB MET A 49 -13.306 -2.409 -2.487 1.00 30.43 C ATOM 755 CG MET A 49 -13.301 -3.862 -2.980 1.00 71.11 C ATOM 756 SD MET A 49 -11.723 -4.349 -3.718 1.00 1.34 S ATOM 757 CE MET A 49 -12.069 -6.036 -4.217 1.00 34.13 C ATOM 0 H MET A 49 -11.368 -1.943 -4.065 1.00 74.42 H new ATOM 0 HA MET A 49 -14.237 -1.453 -4.201 1.00 63.44 H new ATOM 0 HB2 MET A 49 -12.423 -2.248 -1.868 1.00 30.43 H new ATOM 0 HB3 MET A 49 -14.176 -2.261 -1.847 1.00 30.43 H new ATOM 0 HG2 MET A 49 -13.525 -4.525 -2.144 1.00 71.11 H new ATOM 0 HG3 MET A 49 -14.096 -3.994 -3.714 1.00 71.11 H new ATOM 0 HE1 MET A 49 -11.515 -6.267 -5.127 1.00 34.13 H new ATOM 0 HE2 MET A 49 -11.766 -6.719 -3.424 1.00 34.13 H new ATOM 0 HE3 MET A 49 -13.137 -6.148 -4.404 1.00 34.13 H new ATOM 767 N LYS A 50 -12.313 0.903 -3.376 1.00 24.21 N ATOM 768 CA LYS A 50 -12.081 2.284 -2.880 1.00 62.01 C ATOM 769 C LYS A 50 -11.650 2.291 -1.398 1.00 4.23 C ATOM 770 O LYS A 50 -11.590 3.355 -0.778 1.00 14.02 O ATOM 771 CB LYS A 50 -13.306 3.243 -3.119 1.00 22.44 C ATOM 772 CG LYS A 50 -13.529 3.724 -4.585 1.00 13.44 C ATOM 773 CD LYS A 50 -13.945 2.600 -5.571 1.00 12.02 C ATOM 774 CE LYS A 50 -15.313 1.975 -5.240 1.00 13.32 C ATOM 775 NZ LYS A 50 -15.638 0.847 -6.156 1.00 31.21 N ATOM 0 H LYS A 50 -11.624 0.617 -4.071 1.00 24.21 H new ATOM 0 HA LYS A 50 -11.259 2.680 -3.476 1.00 62.01 H new ATOM 0 HB2 LYS A 50 -14.210 2.734 -2.784 1.00 22.44 H new ATOM 0 HB3 LYS A 50 -13.182 4.121 -2.486 1.00 22.44 H new ATOM 0 HG2 LYS A 50 -14.298 4.497 -4.588 1.00 13.44 H new ATOM 0 HG3 LYS A 50 -12.611 4.187 -4.947 1.00 13.44 H new ATOM 0 HD2 LYS A 50 -13.974 3.006 -6.582 1.00 12.02 H new ATOM 0 HD3 LYS A 50 -13.185 1.819 -5.562 1.00 12.02 H new ATOM 0 HE2 LYS A 50 -15.311 1.619 -4.210 1.00 13.32 H new ATOM 0 HE3 LYS A 50 -16.089 2.737 -5.312 1.00 13.32 H new ATOM 0 HZ1 LYS A 50 -16.424 0.293 -5.760 1.00 31.21 H new ATOM 0 HZ2 LYS A 50 -15.913 1.223 -7.086 1.00 31.21 H new ATOM 0 HZ3 LYS A 50 -14.804 0.236 -6.263 1.00 31.21 H new ATOM 789 N LYS A 51 -11.311 1.104 -0.846 1.00 30.45 N ATOM 790 CA LYS A 51 -10.871 0.979 0.547 1.00 2.22 C ATOM 791 C LYS A 51 -9.452 1.533 0.672 1.00 30.02 C ATOM 792 O LYS A 51 -8.549 1.123 -0.078 1.00 1.13 O ATOM 793 CB LYS A 51 -10.912 -0.502 1.027 1.00 62.11 C ATOM 794 CG LYS A 51 -10.410 -0.735 2.485 1.00 43.14 C ATOM 795 CD LYS A 51 -10.319 -2.239 2.894 1.00 34.12 C ATOM 796 CE LYS A 51 -11.680 -2.903 3.200 1.00 30.30 C ATOM 797 NZ LYS A 51 -12.580 -2.979 2.014 1.00 52.42 N ATOM 0 H LYS A 51 -11.337 0.220 -1.354 1.00 30.45 H new ATOM 0 HA LYS A 51 -11.552 1.548 1.180 1.00 2.22 H new ATOM 0 HB2 LYS A 51 -11.937 -0.866 0.949 1.00 62.11 H new ATOM 0 HB3 LYS A 51 -10.307 -1.105 0.350 1.00 62.11 H new ATOM 0 HG2 LYS A 51 -9.426 -0.279 2.597 1.00 43.14 H new ATOM 0 HG3 LYS A 51 -11.080 -0.222 3.175 1.00 43.14 H new ATOM 0 HD2 LYS A 51 -9.832 -2.792 2.091 1.00 34.12 H new ATOM 0 HD3 LYS A 51 -9.681 -2.325 3.773 1.00 34.12 H new ATOM 0 HE2 LYS A 51 -11.508 -3.909 3.581 1.00 30.30 H new ATOM 0 HE3 LYS A 51 -12.179 -2.344 3.991 1.00 30.30 H new ATOM 0 HZ1 LYS A 51 -13.147 -3.849 2.064 1.00 52.42 H new ATOM 0 HZ2 LYS A 51 -13.212 -2.153 2.005 1.00 52.42 H new ATOM 0 HZ3 LYS A 51 -12.009 -2.988 1.145 1.00 52.42 H new ATOM 811 N VAL A 52 -9.282 2.473 1.605 1.00 1.34 N ATOM 812 CA VAL A 52 -7.988 3.080 1.893 1.00 14.01 C ATOM 813 C VAL A 52 -7.276 2.184 2.903 1.00 61.31 C ATOM 814 O VAL A 52 -7.621 2.169 4.089 1.00 51.24 O ATOM 815 CB VAL A 52 -8.135 4.549 2.457 1.00 54.02 C ATOM 816 CG1 VAL A 52 -6.751 5.196 2.730 1.00 53.21 C ATOM 817 CG2 VAL A 52 -8.958 5.414 1.484 1.00 54.44 C ATOM 0 H VAL A 52 -10.043 2.833 2.182 1.00 1.34 H new ATOM 0 HA VAL A 52 -7.411 3.163 0.972 1.00 14.01 H new ATOM 0 HB VAL A 52 -8.663 4.492 3.409 1.00 54.02 H new ATOM 0 HG11 VAL A 52 -6.891 6.205 3.117 1.00 53.21 H new ATOM 0 HG12 VAL A 52 -6.208 4.599 3.463 1.00 53.21 H new ATOM 0 HG13 VAL A 52 -6.180 5.239 1.802 1.00 53.21 H new ATOM 0 HG21 VAL A 52 -9.052 6.423 1.885 1.00 54.44 H new ATOM 0 HG22 VAL A 52 -8.456 5.452 0.517 1.00 54.44 H new ATOM 0 HG23 VAL A 52 -9.950 4.979 1.360 1.00 54.44 H new ATOM 827 N ILE A 53 -6.321 1.397 2.407 1.00 52.25 N ATOM 828 CA ILE A 53 -5.450 0.562 3.250 1.00 61.54 C ATOM 829 C ILE A 53 -4.118 1.293 3.440 1.00 3.32 C ATOM 830 O ILE A 53 -3.739 2.125 2.609 1.00 32.32 O ATOM 831 CB ILE A 53 -5.215 -0.890 2.651 1.00 74.32 C ATOM 832 CG1 ILE A 53 -4.356 -0.869 1.345 1.00 60.54 C ATOM 833 CG2 ILE A 53 -6.569 -1.603 2.402 1.00 32.24 C ATOM 834 CD1 ILE A 53 -4.052 -2.230 0.752 1.00 21.13 C ATOM 0 H ILE A 53 -6.125 1.317 1.409 1.00 52.25 H new ATOM 0 HA ILE A 53 -5.945 0.410 4.209 1.00 61.54 H new ATOM 0 HB ILE A 53 -4.649 -1.452 3.394 1.00 74.32 H new ATOM 0 HG12 ILE A 53 -4.877 -0.272 0.596 1.00 60.54 H new ATOM 0 HG13 ILE A 53 -3.414 -0.364 1.557 1.00 60.54 H new ATOM 0 HG21 ILE A 53 -6.387 -2.596 1.992 1.00 32.24 H new ATOM 0 HG22 ILE A 53 -7.111 -1.693 3.343 1.00 32.24 H new ATOM 0 HG23 ILE A 53 -7.162 -1.022 1.696 1.00 32.24 H new ATOM 0 HD11 ILE A 53 -3.452 -2.108 -0.150 1.00 21.13 H new ATOM 0 HD12 ILE A 53 -3.500 -2.828 1.477 1.00 21.13 H new ATOM 0 HD13 ILE A 53 -4.985 -2.734 0.502 1.00 21.13 H new ATOM 846 N CYS A 54 -3.427 1.006 4.539 1.00 52.14 N ATOM 847 CA CYS A 54 -2.103 1.563 4.811 1.00 63.21 C ATOM 848 C CYS A 54 -1.214 0.435 5.314 1.00 14.13 C ATOM 849 O CYS A 54 -1.606 -0.310 6.226 1.00 52.24 O ATOM 850 CB CYS A 54 -2.176 2.704 5.842 1.00 41.14 C ATOM 851 SG CYS A 54 -0.632 3.666 5.977 1.00 34.12 S ATOM 0 H CYS A 54 -3.769 0.380 5.268 1.00 52.14 H new ATOM 0 HA CYS A 54 -1.689 1.991 3.898 1.00 63.21 H new ATOM 0 HB2 CYS A 54 -2.990 3.376 5.571 1.00 41.14 H new ATOM 0 HB3 CYS A 54 -2.420 2.285 6.818 1.00 41.14 H new ATOM 856 N VAL A 55 -0.042 0.294 4.698 1.00 11.03 N ATOM 857 CA VAL A 55 0.937 -0.748 5.029 1.00 14.34 C ATOM 858 C VAL A 55 2.282 -0.098 5.364 1.00 74.21 C ATOM 859 O VAL A 55 2.538 1.063 5.009 1.00 61.44 O ATOM 860 CB VAL A 55 1.129 -1.791 3.854 1.00 34.25 C ATOM 861 CG1 VAL A 55 -0.157 -2.602 3.605 1.00 55.14 C ATOM 862 CG2 VAL A 55 1.596 -1.106 2.553 1.00 75.34 C ATOM 0 H VAL A 55 0.262 0.908 3.943 1.00 11.03 H new ATOM 0 HA VAL A 55 0.554 -1.295 5.891 1.00 14.34 H new ATOM 0 HB VAL A 55 1.911 -2.482 4.169 1.00 34.25 H new ATOM 0 HG11 VAL A 55 0.010 -3.308 2.792 1.00 55.14 H new ATOM 0 HG12 VAL A 55 -0.424 -3.147 4.510 1.00 55.14 H new ATOM 0 HG13 VAL A 55 -0.968 -1.925 3.336 1.00 55.14 H new ATOM 0 HG21 VAL A 55 1.716 -1.855 1.770 1.00 75.34 H new ATOM 0 HG22 VAL A 55 0.853 -0.372 2.241 1.00 75.34 H new ATOM 0 HG23 VAL A 55 2.549 -0.606 2.727 1.00 75.34 H new ATOM 872 N ASN A 56 3.125 -0.861 6.069 1.00 5.35 N ATOM 873 CA ASN A 56 4.501 -0.473 6.373 1.00 60.01 C ATOM 874 C ASN A 56 5.369 -0.773 5.133 1.00 24.02 C ATOM 875 O ASN A 56 5.055 -1.707 4.397 1.00 74.20 O ATOM 876 CB ASN A 56 5.011 -1.244 7.629 1.00 62.21 C ATOM 877 CG ASN A 56 4.287 -0.881 8.937 1.00 24.04 C ATOM 878 OD1 ASN A 56 4.890 -0.883 10.010 1.00 53.41 O ATOM 879 ND2 ASN A 56 2.988 -0.571 8.882 1.00 33.12 N ATOM 0 H ASN A 56 2.866 -1.773 6.446 1.00 5.35 H new ATOM 0 HA ASN A 56 4.559 0.591 6.603 1.00 60.01 H new ATOM 0 HB2 ASN A 56 4.901 -2.314 7.452 1.00 62.21 H new ATOM 0 HB3 ASN A 56 6.076 -1.049 7.752 1.00 62.21 H new ATOM 0 HD21 ASN A 56 2.484 -0.332 9.736 1.00 33.12 H new ATOM 0 HD22 ASN A 56 2.501 -0.573 7.986 1.00 33.12 H new ATOM 886 N PRO A 57 6.457 0.017 4.854 1.00 54.40 N ATOM 887 CA PRO A 57 7.301 -0.168 3.629 1.00 74.24 C ATOM 888 C PRO A 57 7.881 -1.600 3.472 1.00 50.01 C ATOM 889 O PRO A 57 8.100 -2.053 2.344 1.00 32.35 O ATOM 890 CB PRO A 57 8.432 0.896 3.797 1.00 60.14 C ATOM 891 CG PRO A 57 8.392 1.293 5.253 1.00 33.43 C ATOM 892 CD PRO A 57 6.939 1.171 5.664 1.00 52.51 C ATOM 0 HA PRO A 57 6.712 -0.039 2.721 1.00 74.24 H new ATOM 0 HB2 PRO A 57 9.404 0.482 3.529 1.00 60.14 H new ATOM 0 HB3 PRO A 57 8.262 1.756 3.150 1.00 60.14 H new ATOM 0 HG2 PRO A 57 9.026 0.643 5.855 1.00 33.43 H new ATOM 0 HG3 PRO A 57 8.756 2.311 5.393 1.00 33.43 H new ATOM 0 HD2 PRO A 57 6.836 0.985 6.733 1.00 52.51 H new ATOM 0 HD3 PRO A 57 6.380 2.080 5.444 1.00 52.51 H new ATOM 900 N ARG A 58 8.097 -2.311 4.605 1.00 20.53 N ATOM 901 CA ARG A 58 8.716 -3.661 4.607 1.00 31.42 C ATOM 902 C ARG A 58 7.663 -4.795 4.494 1.00 0.24 C ATOM 903 O ARG A 58 8.036 -5.975 4.504 1.00 14.13 O ATOM 904 CB ARG A 58 9.610 -3.833 5.884 1.00 15.34 C ATOM 905 CG ARG A 58 8.864 -4.176 7.220 1.00 11.14 C ATOM 906 CD ARG A 58 8.986 -5.671 7.646 1.00 72.51 C ATOM 907 NE ARG A 58 8.332 -5.967 8.936 1.00 44.42 N ATOM 908 CZ ARG A 58 8.475 -7.122 9.628 1.00 10.15 C ATOM 909 NH1 ARG A 58 9.239 -8.123 9.169 1.00 41.51 N ATOM 910 NH2 ARG A 58 7.861 -7.270 10.787 1.00 64.30 N ATOM 0 H ARG A 58 7.851 -1.971 5.534 1.00 20.53 H new ATOM 0 HA ARG A 58 9.345 -3.743 3.721 1.00 31.42 H new ATOM 0 HB2 ARG A 58 10.337 -4.621 5.688 1.00 15.34 H new ATOM 0 HB3 ARG A 58 10.172 -2.911 6.034 1.00 15.34 H new ATOM 0 HG2 ARG A 58 9.260 -3.548 8.018 1.00 11.14 H new ATOM 0 HG3 ARG A 58 7.809 -3.925 7.110 1.00 11.14 H new ATOM 0 HD2 ARG A 58 8.546 -6.299 6.871 1.00 72.51 H new ATOM 0 HD3 ARG A 58 10.041 -5.938 7.712 1.00 72.51 H new ATOM 0 HE ARG A 58 7.728 -5.249 9.335 1.00 44.42 H new ATOM 0 HH11 ARG A 58 9.729 -8.024 8.280 1.00 41.51 H new ATOM 0 HH12 ARG A 58 9.331 -8.983 9.709 1.00 41.51 H new ATOM 0 HH21 ARG A 58 7.282 -6.516 11.157 1.00 64.30 H new ATOM 0 HH22 ARG A 58 7.965 -8.138 11.312 1.00 64.30 H new ATOM 924 N ALA A 59 6.367 -4.434 4.357 1.00 61.30 N ATOM 925 CA ALA A 59 5.233 -5.395 4.389 1.00 54.34 C ATOM 926 C ALA A 59 5.390 -6.525 3.338 1.00 64.15 C ATOM 927 O ALA A 59 5.849 -6.294 2.212 1.00 33.20 O ATOM 928 CB ALA A 59 3.894 -4.650 4.222 1.00 10.33 C ATOM 0 H ALA A 59 6.074 -3.467 4.221 1.00 61.30 H new ATOM 0 HA ALA A 59 5.239 -5.880 5.365 1.00 54.34 H new ATOM 0 HB1 ALA A 59 3.073 -5.367 4.247 1.00 10.33 H new ATOM 0 HB2 ALA A 59 3.774 -3.932 5.033 1.00 10.33 H new ATOM 0 HB3 ALA A 59 3.887 -4.124 3.267 1.00 10.33 H new ATOM 934 N LYS A 60 4.956 -7.726 3.747 1.00 32.52 N ATOM 935 CA LYS A 60 5.312 -9.024 3.127 1.00 33.02 C ATOM 936 C LYS A 60 4.670 -9.205 1.737 1.00 13.00 C ATOM 937 O LYS A 60 5.360 -9.557 0.774 1.00 11.15 O ATOM 938 CB LYS A 60 4.915 -10.217 4.062 1.00 65.01 C ATOM 939 CG LYS A 60 5.679 -10.324 5.414 1.00 44.03 C ATOM 940 CD LYS A 60 5.358 -9.193 6.424 1.00 0.14 C ATOM 941 CE LYS A 60 6.000 -9.429 7.797 1.00 42.21 C ATOM 942 NZ LYS A 60 5.557 -10.721 8.394 1.00 41.01 N ATOM 0 H LYS A 60 4.327 -7.831 4.543 1.00 32.52 H new ATOM 0 HA LYS A 60 6.394 -9.021 2.992 1.00 33.02 H new ATOM 0 HB2 LYS A 60 3.849 -10.141 4.278 1.00 65.01 H new ATOM 0 HB3 LYS A 60 5.064 -11.146 3.512 1.00 65.01 H new ATOM 0 HG2 LYS A 60 5.444 -11.283 5.875 1.00 44.03 H new ATOM 0 HG3 LYS A 60 6.750 -10.321 5.213 1.00 44.03 H new ATOM 0 HD2 LYS A 60 5.708 -8.242 6.022 1.00 0.14 H new ATOM 0 HD3 LYS A 60 4.277 -9.112 6.541 1.00 0.14 H new ATOM 0 HE2 LYS A 60 7.085 -9.427 7.697 1.00 42.21 H new ATOM 0 HE3 LYS A 60 5.740 -8.610 8.467 1.00 42.21 H new ATOM 0 HZ1 LYS A 60 5.750 -10.716 9.416 1.00 41.01 H new ATOM 0 HZ2 LYS A 60 4.537 -10.845 8.235 1.00 41.01 H new ATOM 0 HZ3 LYS A 60 6.075 -11.505 7.948 1.00 41.01 H new ATOM 956 N TRP A 61 3.340 -8.984 1.642 1.00 23.14 N ATOM 957 CA TRP A 61 2.610 -9.115 0.357 1.00 24.11 C ATOM 958 C TRP A 61 2.872 -7.902 -0.559 1.00 42.23 C ATOM 959 O TRP A 61 2.659 -7.979 -1.774 1.00 60.42 O ATOM 960 CB TRP A 61 1.085 -9.360 0.587 1.00 72.43 C ATOM 961 CG TRP A 61 0.298 -8.215 1.209 1.00 22.04 C ATOM 962 CD1 TRP A 61 -0.051 -8.082 2.521 1.00 45.31 C ATOM 963 CD2 TRP A 61 -0.264 -7.065 0.536 1.00 44.54 C ATOM 964 NE1 TRP A 61 -0.773 -6.930 2.707 1.00 64.24 N ATOM 965 CE2 TRP A 61 -0.910 -6.288 1.507 1.00 40.32 C ATOM 966 CE3 TRP A 61 -0.264 -6.613 -0.792 1.00 31.22 C ATOM 967 CZ2 TRP A 61 -1.560 -5.099 1.193 1.00 73.13 C ATOM 968 CZ3 TRP A 61 -0.906 -5.434 -1.098 1.00 55.02 C ATOM 969 CH2 TRP A 61 -1.541 -4.686 -0.109 1.00 22.33 C ATOM 0 H TRP A 61 2.752 -8.716 2.432 1.00 23.14 H new ATOM 0 HA TRP A 61 2.996 -9.995 -0.157 1.00 24.11 H new ATOM 0 HB2 TRP A 61 0.630 -9.604 -0.373 1.00 72.43 H new ATOM 0 HB3 TRP A 61 0.973 -10.237 1.225 1.00 72.43 H new ATOM 0 HD1 TRP A 61 0.204 -8.783 3.302 1.00 45.31 H new ATOM 0 HE1 TRP A 61 -1.148 -6.604 3.598 1.00 64.24 H new ATOM 0 HE3 TRP A 61 0.233 -7.182 -1.564 1.00 31.22 H new ATOM 0 HZ2 TRP A 61 -2.063 -4.521 1.954 1.00 73.13 H new ATOM 0 HZ3 TRP A 61 -0.917 -5.084 -2.120 1.00 55.02 H new ATOM 0 HH2 TRP A 61 -2.028 -3.760 -0.377 1.00 22.33 H new ATOM 980 N LEU A 62 3.320 -6.776 0.041 1.00 2.20 N ATOM 981 CA LEU A 62 3.741 -5.568 -0.702 1.00 61.34 C ATOM 982 C LEU A 62 5.005 -5.869 -1.535 1.00 24.55 C ATOM 983 O LEU A 62 5.204 -5.272 -2.584 1.00 24.21 O ATOM 984 CB LEU A 62 4.013 -4.392 0.279 1.00 1.54 C ATOM 985 CG LEU A 62 4.453 -3.022 -0.363 1.00 42.11 C ATOM 986 CD1 LEU A 62 3.313 -2.371 -1.175 1.00 20.11 C ATOM 987 CD2 LEU A 62 5.006 -2.053 0.705 1.00 20.13 C ATOM 0 H LEU A 62 3.400 -6.680 1.053 1.00 2.20 H new ATOM 0 HA LEU A 62 2.935 -5.278 -1.376 1.00 61.34 H new ATOM 0 HB2 LEU A 62 3.109 -4.219 0.862 1.00 1.54 H new ATOM 0 HB3 LEU A 62 4.788 -4.705 0.978 1.00 1.54 H new ATOM 0 HG LEU A 62 5.259 -3.242 -1.063 1.00 42.11 H new ATOM 0 HD11 LEU A 62 3.661 -1.429 -1.599 1.00 20.11 H new ATOM 0 HD12 LEU A 62 3.010 -3.042 -1.979 1.00 20.11 H new ATOM 0 HD13 LEU A 62 2.462 -2.182 -0.521 1.00 20.11 H new ATOM 0 HD21 LEU A 62 5.301 -1.117 0.230 1.00 20.13 H new ATOM 0 HD22 LEU A 62 4.236 -1.855 1.450 1.00 20.13 H new ATOM 0 HD23 LEU A 62 5.873 -2.502 1.190 1.00 20.13 H new ATOM 999 N GLN A 63 5.836 -6.830 -1.057 1.00 51.32 N ATOM 1000 CA GLN A 63 7.064 -7.275 -1.762 1.00 4.33 C ATOM 1001 C GLN A 63 6.759 -7.889 -3.147 1.00 1.44 C ATOM 1002 O GLN A 63 7.648 -7.985 -3.980 1.00 12.24 O ATOM 1003 CB GLN A 63 7.862 -8.279 -0.901 1.00 1.31 C ATOM 1004 CG GLN A 63 8.346 -7.713 0.454 1.00 52.21 C ATOM 1005 CD GLN A 63 9.222 -8.686 1.241 1.00 20.35 C ATOM 1006 OE1 GLN A 63 9.076 -9.902 1.142 1.00 44.24 O ATOM 1007 NE2 GLN A 63 10.132 -8.169 2.049 1.00 54.31 N ATOM 0 H GLN A 63 5.674 -7.316 -0.175 1.00 51.32 H new ATOM 0 HA GLN A 63 7.670 -6.384 -1.924 1.00 4.33 H new ATOM 0 HB2 GLN A 63 7.240 -9.154 -0.714 1.00 1.31 H new ATOM 0 HB3 GLN A 63 8.728 -8.619 -1.469 1.00 1.31 H new ATOM 0 HG2 GLN A 63 8.905 -6.795 0.276 1.00 52.21 H new ATOM 0 HG3 GLN A 63 7.479 -7.446 1.058 1.00 52.21 H new ATOM 0 HE21 GLN A 63 10.238 -7.157 2.117 1.00 54.31 H new ATOM 0 HE22 GLN A 63 10.728 -8.782 2.604 1.00 54.31 H new ATOM 1016 N ARG A 64 5.496 -8.302 -3.362 1.00 74.22 N ATOM 1017 CA ARG A 64 5.020 -8.784 -4.674 1.00 61.54 C ATOM 1018 C ARG A 64 4.902 -7.601 -5.651 1.00 21.22 C ATOM 1019 O ARG A 64 5.210 -7.725 -6.826 1.00 25.31 O ATOM 1020 CB ARG A 64 3.640 -9.471 -4.543 1.00 22.30 C ATOM 1021 CG ARG A 64 3.603 -10.733 -3.655 1.00 11.43 C ATOM 1022 CD ARG A 64 2.175 -11.300 -3.558 1.00 53.51 C ATOM 1023 NE ARG A 64 1.202 -10.284 -3.101 1.00 20.21 N ATOM 1024 CZ ARG A 64 -0.060 -10.529 -2.709 1.00 24.52 C ATOM 1025 NH1 ARG A 64 -0.549 -11.771 -2.685 1.00 33.45 N ATOM 1026 NH2 ARG A 64 -0.835 -9.510 -2.348 1.00 3.01 N ATOM 0 H ARG A 64 4.780 -8.311 -2.636 1.00 74.22 H new ATOM 0 HA ARG A 64 5.740 -9.510 -5.051 1.00 61.54 H new ATOM 0 HB2 ARG A 64 2.930 -8.747 -4.143 1.00 22.30 H new ATOM 0 HB3 ARG A 64 3.292 -9.740 -5.540 1.00 22.30 H new ATOM 0 HG2 ARG A 64 4.271 -11.490 -4.065 1.00 11.43 H new ATOM 0 HG3 ARG A 64 3.970 -10.491 -2.658 1.00 11.43 H new ATOM 0 HD2 ARG A 64 1.870 -11.681 -4.533 1.00 53.51 H new ATOM 0 HD3 ARG A 64 2.167 -12.145 -2.869 1.00 53.51 H new ATOM 0 HE ARG A 64 1.516 -9.314 -3.082 1.00 20.21 H new ATOM 0 HH11 ARG A 64 0.038 -12.556 -2.968 1.00 33.45 H new ATOM 0 HH12 ARG A 64 -1.510 -11.935 -2.384 1.00 33.45 H new ATOM 0 HH21 ARG A 64 -0.469 -8.558 -2.371 1.00 3.01 H new ATOM 0 HH22 ARG A 64 -1.795 -9.681 -2.048 1.00 3.01 H new ATOM 1040 N LEU A 65 4.450 -6.444 -5.120 1.00 64.33 N ATOM 1041 CA LEU A 65 4.320 -5.181 -5.886 1.00 14.42 C ATOM 1042 C LEU A 65 5.725 -4.592 -6.132 1.00 65.15 C ATOM 1043 O LEU A 65 6.002 -4.041 -7.208 1.00 71.51 O ATOM 1044 CB LEU A 65 3.425 -4.145 -5.124 1.00 24.34 C ATOM 1045 CG LEU A 65 1.853 -4.339 -5.138 1.00 3.41 C ATOM 1046 CD1 LEU A 65 1.258 -4.227 -6.569 1.00 12.13 C ATOM 1047 CD2 LEU A 65 1.393 -5.648 -4.431 1.00 12.30 C ATOM 0 H LEU A 65 4.164 -6.358 -4.145 1.00 64.33 H new ATOM 0 HA LEU A 65 3.838 -5.397 -6.839 1.00 14.42 H new ATOM 0 HB2 LEU A 65 3.747 -4.134 -4.083 1.00 24.34 H new ATOM 0 HB3 LEU A 65 3.639 -3.158 -5.535 1.00 24.34 H new ATOM 0 HG LEU A 65 1.451 -3.512 -4.552 1.00 3.41 H new ATOM 0 HD11 LEU A 65 0.178 -4.367 -6.526 1.00 12.13 H new ATOM 0 HD12 LEU A 65 1.480 -3.242 -6.979 1.00 12.13 H new ATOM 0 HD13 LEU A 65 1.698 -4.993 -7.207 1.00 12.13 H new ATOM 0 HD21 LEU A 65 0.306 -5.722 -4.474 1.00 12.30 H new ATOM 0 HD22 LEU A 65 1.836 -6.508 -4.933 1.00 12.30 H new ATOM 0 HD23 LEU A 65 1.714 -5.631 -3.390 1.00 12.30 H new ATOM 1059 N LEU A 66 6.600 -4.745 -5.114 1.00 13.31 N ATOM 1060 CA LEU A 66 7.994 -4.273 -5.155 1.00 52.33 C ATOM 1061 C LEU A 66 8.838 -5.136 -6.113 1.00 52.32 C ATOM 1062 O LEU A 66 9.796 -4.647 -6.694 1.00 40.33 O ATOM 1063 CB LEU A 66 8.616 -4.260 -3.724 1.00 50.33 C ATOM 1064 CG LEU A 66 7.905 -3.353 -2.657 1.00 64.10 C ATOM 1065 CD1 LEU A 66 8.611 -3.424 -1.283 1.00 24.21 C ATOM 1066 CD2 LEU A 66 7.786 -1.887 -3.137 1.00 24.12 C ATOM 0 H LEU A 66 6.353 -5.203 -4.237 1.00 13.31 H new ATOM 0 HA LEU A 66 7.995 -3.251 -5.534 1.00 52.33 H new ATOM 0 HB2 LEU A 66 8.628 -5.283 -3.348 1.00 50.33 H new ATOM 0 HB3 LEU A 66 9.654 -3.939 -3.807 1.00 50.33 H new ATOM 0 HG LEU A 66 6.896 -3.746 -2.534 1.00 64.10 H new ATOM 0 HD11 LEU A 66 8.089 -2.783 -0.572 1.00 24.21 H new ATOM 0 HD12 LEU A 66 8.600 -4.452 -0.921 1.00 24.21 H new ATOM 0 HD13 LEU A 66 9.642 -3.087 -1.386 1.00 24.21 H new ATOM 0 HD21 LEU A 66 7.289 -1.292 -2.371 1.00 24.12 H new ATOM 0 HD22 LEU A 66 8.781 -1.482 -3.321 1.00 24.12 H new ATOM 0 HD23 LEU A 66 7.204 -1.852 -4.058 1.00 24.12 H new ATOM 1078 N ARG A 67 8.474 -6.421 -6.266 1.00 34.21 N ATOM 1079 CA ARG A 67 9.124 -7.335 -7.233 1.00 64.34 C ATOM 1080 C ARG A 67 8.552 -7.129 -8.651 1.00 64.23 C ATOM 1081 O ARG A 67 9.278 -7.252 -9.642 1.00 54.55 O ATOM 1082 CB ARG A 67 8.929 -8.809 -6.780 1.00 53.45 C ATOM 1083 CG ARG A 67 9.583 -9.871 -7.704 1.00 42.14 C ATOM 1084 CD ARG A 67 9.288 -11.311 -7.237 1.00 21.41 C ATOM 1085 NE ARG A 67 9.808 -12.333 -8.169 1.00 73.04 N ATOM 1086 CZ ARG A 67 9.059 -13.079 -8.997 1.00 2.10 C ATOM 1087 NH1 ARG A 67 7.735 -12.925 -9.054 1.00 11.12 N ATOM 1088 NH2 ARG A 67 9.644 -13.990 -9.761 1.00 31.43 N ATOM 0 H ARG A 67 7.725 -6.858 -5.728 1.00 34.21 H new ATOM 0 HA ARG A 67 10.190 -7.110 -7.262 1.00 64.34 H new ATOM 0 HB2 ARG A 67 9.338 -8.922 -5.776 1.00 53.45 H new ATOM 0 HB3 ARG A 67 7.861 -9.015 -6.714 1.00 53.45 H new ATOM 0 HG2 ARG A 67 9.217 -9.739 -8.722 1.00 42.14 H new ATOM 0 HG3 ARG A 67 10.661 -9.713 -7.730 1.00 42.14 H new ATOM 0 HD2 ARG A 67 9.729 -11.466 -6.252 1.00 21.41 H new ATOM 0 HD3 ARG A 67 8.211 -11.439 -7.128 1.00 21.41 H new ATOM 0 HE ARG A 67 10.817 -12.484 -8.185 1.00 73.04 H new ATOM 0 HH11 ARG A 67 7.276 -12.232 -8.463 1.00 11.12 H new ATOM 0 HH12 ARG A 67 7.182 -13.500 -9.689 1.00 11.12 H new ATOM 0 HH21 ARG A 67 10.655 -14.120 -9.717 1.00 31.43 H new ATOM 0 HH22 ARG A 67 9.084 -14.562 -10.393 1.00 31.43 H new ATOM 1102 N HIS A 68 7.244 -6.815 -8.725 1.00 41.52 N ATOM 1103 CA HIS A 68 6.528 -6.611 -10.011 1.00 72.01 C ATOM 1104 C HIS A 68 7.031 -5.339 -10.729 1.00 14.24 C ATOM 1105 O HIS A 68 7.050 -5.279 -11.963 1.00 63.13 O ATOM 1106 CB HIS A 68 4.992 -6.540 -9.763 1.00 2.52 C ATOM 1107 CG HIS A 68 4.156 -6.464 -11.016 1.00 53.02 C ATOM 1108 ND1 HIS A 68 3.801 -7.573 -11.759 1.00 72.32 N ATOM 1109 CD2 HIS A 68 3.630 -5.400 -11.675 1.00 75.13 C ATOM 1110 CE1 HIS A 68 3.107 -7.192 -12.810 1.00 53.20 C ATOM 1111 NE2 HIS A 68 2.992 -5.881 -12.781 1.00 43.14 N ATOM 0 H HIS A 68 6.652 -6.695 -7.903 1.00 41.52 H new ATOM 0 HA HIS A 68 6.736 -7.461 -10.661 1.00 72.01 H new ATOM 0 HB2 HIS A 68 4.689 -7.418 -9.192 1.00 2.52 H new ATOM 0 HB3 HIS A 68 4.777 -5.668 -9.145 1.00 2.52 H new ATOM 0 HD2 HIS A 68 3.703 -4.364 -11.379 1.00 75.13 H new ATOM 0 HE1 HIS A 68 2.700 -7.845 -13.568 1.00 53.20 H new ATOM 0 HE2 HIS A 68 2.504 -5.315 -13.475 1.00 43.14 H new ATOM 1120 N VAL A 69 7.437 -4.329 -9.947 1.00 14.11 N ATOM 1121 CA VAL A 69 8.021 -3.082 -10.497 1.00 40.31 C ATOM 1122 C VAL A 69 9.520 -3.287 -10.866 1.00 73.44 C ATOM 1123 O VAL A 69 10.158 -2.408 -11.445 1.00 62.14 O ATOM 1124 CB VAL A 69 7.826 -1.877 -9.490 1.00 61.50 C ATOM 1125 CG1 VAL A 69 8.748 -1.997 -8.261 1.00 43.31 C ATOM 1126 CG2 VAL A 69 7.986 -0.496 -10.180 1.00 34.13 C ATOM 0 H VAL A 69 7.375 -4.344 -8.929 1.00 14.11 H new ATOM 0 HA VAL A 69 7.490 -2.830 -11.415 1.00 40.31 H new ATOM 0 HB VAL A 69 6.797 -1.940 -9.136 1.00 61.50 H new ATOM 0 HG11 VAL A 69 8.581 -1.149 -7.597 1.00 43.31 H new ATOM 0 HG12 VAL A 69 8.528 -2.923 -7.730 1.00 43.31 H new ATOM 0 HG13 VAL A 69 9.788 -2.004 -8.586 1.00 43.31 H new ATOM 0 HG21 VAL A 69 7.843 0.297 -9.445 1.00 34.13 H new ATOM 0 HG22 VAL A 69 8.985 -0.417 -10.609 1.00 34.13 H new ATOM 0 HG23 VAL A 69 7.243 -0.396 -10.971 1.00 34.13 H new ATOM 1136 N GLN A 70 10.072 -4.469 -10.520 1.00 5.41 N ATOM 1137 CA GLN A 70 11.450 -4.867 -10.861 1.00 1.11 C ATOM 1138 C GLN A 70 11.455 -5.921 -11.981 1.00 32.11 C ATOM 1139 O GLN A 70 12.452 -6.619 -12.171 1.00 4.44 O ATOM 1140 CB GLN A 70 12.170 -5.394 -9.585 1.00 40.20 C ATOM 1141 CG GLN A 70 12.370 -4.338 -8.479 1.00 41.21 C ATOM 1142 CD GLN A 70 13.226 -3.144 -8.917 1.00 42.03 C ATOM 1143 OE1 GLN A 70 14.450 -3.152 -8.780 1.00 63.10 O ATOM 1144 NE2 GLN A 70 12.589 -2.112 -9.447 1.00 22.04 N ATOM 0 H GLN A 70 9.567 -5.180 -9.991 1.00 5.41 H new ATOM 0 HA GLN A 70 11.991 -3.997 -11.233 1.00 1.11 H new ATOM 0 HB2 GLN A 70 11.595 -6.225 -9.176 1.00 40.20 H new ATOM 0 HB3 GLN A 70 13.144 -5.791 -9.871 1.00 40.20 H new ATOM 0 HG2 GLN A 70 11.395 -3.975 -8.154 1.00 41.21 H new ATOM 0 HG3 GLN A 70 12.837 -4.812 -7.616 1.00 41.21 H new ATOM 0 HE21 GLN A 70 11.574 -2.136 -9.547 1.00 22.04 H new ATOM 0 HE22 GLN A 70 13.113 -1.293 -9.755 1.00 22.04 H new