USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=13 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 Set 1.1: A 47 THR OG1 : rot -76:sc= 0.491 USER MOD Set 1.2: A 49 MET CE :methyl -161:sc= -0.0853 (180deg=-0.542) USER MOD Single : A 14 SER OG : rot -139:sc= 0.0402 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 33:sc= 0.173 USER MOD Single : A 24 ASN : amide:sc=-0.00807 X(o=-0.0081,f=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.199 F(o=-1.3,f=-0.2) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc=9.51e-05 X(o=9.5e-05,f=0) USER MOD Single : A 38 CYS SG : rot 3:sc= 0.0113 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0162 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -123:sc= 0.45 (180deg=-0.766) USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0189) USER MOD Single : A 56 ASN :FLIP amide:sc= -2.05 F(o=-3.9!,f=-2.1) USER MOD Single : A 60 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0241) USER MOD Single : A 63 GLN : amide:sc= -0.16 K(o=-0.16,f=-0.71) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 70 GLN : amide:sc= -0.471 X(o=-0.47,f=0) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -4.029 8.699 7.364 1.00 44.13 N ATOM 209 CA CYS A 13 -3.997 7.251 7.156 1.00 33.24 C ATOM 210 C CYS A 13 -5.310 6.613 7.628 1.00 52.41 C ATOM 211 O CYS A 13 -5.955 7.104 8.563 1.00 11.01 O ATOM 212 CB CYS A 13 -2.790 6.647 7.921 1.00 63.43 C ATOM 213 SG CYS A 13 -2.680 4.830 7.887 1.00 3.31 S ATOM 0 HA CYS A 13 -3.885 7.043 6.092 1.00 33.24 H new ATOM 0 HB2 CYS A 13 -1.872 7.058 7.501 1.00 63.43 H new ATOM 0 HB3 CYS A 13 -2.839 6.972 8.960 1.00 63.43 H new ATOM 218 N SER A 14 -5.699 5.522 6.950 1.00 2.52 N ATOM 219 CA SER A 14 -6.886 4.722 7.290 1.00 24.04 C ATOM 220 C SER A 14 -6.554 3.702 8.396 1.00 55.40 C ATOM 221 O SER A 14 -7.418 3.325 9.202 1.00 65.23 O ATOM 222 CB SER A 14 -7.392 4.004 6.022 1.00 53.43 C ATOM 223 OG SER A 14 -8.549 3.219 6.277 1.00 14.12 O ATOM 0 H SER A 14 -5.192 5.166 6.140 1.00 2.52 H new ATOM 0 HA SER A 14 -7.669 5.380 7.668 1.00 24.04 H new ATOM 0 HB2 SER A 14 -7.618 4.743 5.253 1.00 53.43 H new ATOM 0 HB3 SER A 14 -6.601 3.366 5.628 1.00 53.43 H new ATOM 0 HG SER A 14 -8.480 2.369 5.794 1.00 14.12 H new ATOM 229 N GLY A 15 -5.276 3.297 8.428 1.00 71.13 N ATOM 230 CA GLY A 15 -4.782 2.236 9.300 1.00 43.34 C ATOM 231 C GLY A 15 -4.201 1.109 8.463 1.00 61.21 C ATOM 232 O GLY A 15 -4.348 1.116 7.236 1.00 50.41 O ATOM 0 H GLY A 15 -4.551 3.707 7.839 1.00 71.13 H new ATOM 0 HA2 GLY A 15 -4.021 2.631 9.973 1.00 43.34 H new ATOM 0 HA3 GLY A 15 -5.593 1.858 9.923 1.00 43.34 H new ATOM 236 N VAL A 16 -3.609 0.103 9.116 1.00 41.22 N ATOM 237 CA VAL A 16 -2.878 -0.984 8.427 1.00 2.32 C ATOM 238 C VAL A 16 -3.742 -2.253 8.358 1.00 71.12 C ATOM 239 O VAL A 16 -4.574 -2.500 9.238 1.00 15.12 O ATOM 240 CB VAL A 16 -1.488 -1.304 9.125 1.00 52.12 C ATOM 241 CG1 VAL A 16 -0.584 -0.043 9.156 1.00 3.12 C ATOM 242 CG2 VAL A 16 -1.665 -1.915 10.546 1.00 50.22 C ATOM 0 H VAL A 16 -3.619 0.013 10.132 1.00 41.22 H new ATOM 0 HA VAL A 16 -2.665 -0.639 7.415 1.00 2.32 H new ATOM 0 HB VAL A 16 -0.991 -2.064 8.522 1.00 52.12 H new ATOM 0 HG11 VAL A 16 0.363 -0.286 9.639 1.00 3.12 H new ATOM 0 HG12 VAL A 16 -0.396 0.295 8.137 1.00 3.12 H new ATOM 0 HG13 VAL A 16 -1.083 0.749 9.714 1.00 3.12 H new ATOM 0 HG21 VAL A 16 -0.686 -2.116 10.980 1.00 50.22 H new ATOM 0 HG22 VAL A 16 -2.206 -1.212 11.180 1.00 50.22 H new ATOM 0 HG23 VAL A 16 -2.228 -2.846 10.474 1.00 50.22 H new ATOM 252 N ILE A 17 -3.556 -3.031 7.277 1.00 14.42 N ATOM 253 CA ILE A 17 -4.280 -4.303 7.066 1.00 42.41 C ATOM 254 C ILE A 17 -3.584 -5.432 7.861 1.00 52.53 C ATOM 255 O ILE A 17 -2.350 -5.538 7.864 1.00 74.22 O ATOM 256 CB ILE A 17 -4.441 -4.672 5.514 1.00 55.23 C ATOM 257 CG1 ILE A 17 -3.062 -4.852 4.738 1.00 44.42 C ATOM 258 CG2 ILE A 17 -5.334 -3.615 4.808 1.00 72.44 C ATOM 259 CD1 ILE A 17 -2.485 -6.262 4.722 1.00 22.10 C ATOM 0 H ILE A 17 -2.904 -2.800 6.527 1.00 14.42 H new ATOM 0 HA ILE A 17 -5.296 -4.182 7.443 1.00 42.41 H new ATOM 0 HB ILE A 17 -4.921 -5.650 5.482 1.00 55.23 H new ATOM 0 HG12 ILE A 17 -3.202 -4.526 3.707 1.00 44.42 H new ATOM 0 HG13 ILE A 17 -2.326 -4.184 5.186 1.00 44.42 H new ATOM 0 HG21 ILE A 17 -5.439 -3.873 3.754 1.00 72.44 H new ATOM 0 HG22 ILE A 17 -6.318 -3.598 5.277 1.00 72.44 H new ATOM 0 HG23 ILE A 17 -4.873 -2.631 4.897 1.00 72.44 H new ATOM 0 HD11 ILE A 17 -1.547 -6.265 4.167 1.00 22.10 H new ATOM 0 HD12 ILE A 17 -2.302 -6.592 5.745 1.00 22.10 H new ATOM 0 HD13 ILE A 17 -3.192 -6.939 4.243 1.00 22.10 H new ATOM 271 N SER A 18 -4.388 -6.207 8.600 1.00 54.23 N ATOM 272 CA SER A 18 -3.933 -7.426 9.291 1.00 14.15 C ATOM 273 C SER A 18 -3.991 -8.629 8.331 1.00 63.21 C ATOM 274 O SER A 18 -3.028 -9.402 8.222 1.00 31.01 O ATOM 275 CB SER A 18 -4.806 -7.679 10.543 1.00 42.12 C ATOM 276 OG SER A 18 -4.759 -6.568 11.419 1.00 72.43 O ATOM 0 H SER A 18 -5.379 -6.007 8.738 1.00 54.23 H new ATOM 0 HA SER A 18 -2.900 -7.293 9.612 1.00 14.15 H new ATOM 0 HB2 SER A 18 -5.836 -7.867 10.242 1.00 42.12 H new ATOM 0 HB3 SER A 18 -4.457 -8.572 11.061 1.00 42.12 H new ATOM 0 HG SER A 18 -5.318 -6.746 12.204 1.00 72.43 H new ATOM 282 N THR A 19 -5.134 -8.770 7.638 1.00 62.44 N ATOM 283 CA THR A 19 -5.360 -9.815 6.627 1.00 2.41 C ATOM 284 C THR A 19 -4.768 -9.348 5.292 1.00 15.50 C ATOM 285 O THR A 19 -5.120 -8.255 4.821 1.00 54.44 O ATOM 286 CB THR A 19 -6.893 -10.117 6.484 1.00 21.33 C ATOM 287 OG1 THR A 19 -7.618 -8.900 6.217 1.00 11.21 O ATOM 288 CG2 THR A 19 -7.463 -10.763 7.760 1.00 74.23 C ATOM 0 H THR A 19 -5.936 -8.153 7.767 1.00 62.44 H new ATOM 0 HA THR A 19 -4.869 -10.738 6.935 1.00 2.41 H new ATOM 0 HB THR A 19 -7.010 -10.814 5.654 1.00 21.33 H new ATOM 0 HG1 THR A 19 -7.058 -8.296 5.686 1.00 11.21 H new ATOM 0 HG21 THR A 19 -8.527 -10.958 7.625 1.00 74.23 H new ATOM 0 HG22 THR A 19 -6.944 -11.701 7.956 1.00 74.23 H new ATOM 0 HG23 THR A 19 -7.322 -10.088 8.604 1.00 74.23 H new ATOM 296 N VAL A 20 -3.830 -10.142 4.730 1.00 54.03 N ATOM 297 CA VAL A 20 -3.147 -9.829 3.462 1.00 43.12 C ATOM 298 C VAL A 20 -4.166 -9.569 2.314 1.00 1.22 C ATOM 299 O VAL A 20 -4.931 -10.460 1.921 1.00 32.04 O ATOM 300 CB VAL A 20 -2.070 -10.922 3.047 1.00 43.41 C ATOM 301 CG1 VAL A 20 -2.691 -12.332 2.797 1.00 41.20 C ATOM 302 CG2 VAL A 20 -1.238 -10.439 1.823 1.00 21.40 C ATOM 0 H VAL A 20 -3.526 -11.022 5.148 1.00 54.03 H new ATOM 0 HA VAL A 20 -2.593 -8.907 3.636 1.00 43.12 H new ATOM 0 HB VAL A 20 -1.399 -11.039 3.898 1.00 43.41 H new ATOM 0 HG11 VAL A 20 -1.904 -13.032 2.517 1.00 41.20 H new ATOM 0 HG12 VAL A 20 -3.180 -12.681 3.707 1.00 41.20 H new ATOM 0 HG13 VAL A 20 -3.423 -12.269 1.992 1.00 41.20 H new ATOM 0 HG21 VAL A 20 -0.507 -11.202 1.556 1.00 21.40 H new ATOM 0 HG22 VAL A 20 -1.903 -10.262 0.978 1.00 21.40 H new ATOM 0 HG23 VAL A 20 -0.720 -9.514 2.077 1.00 21.40 H new ATOM 312 N VAL A 21 -4.201 -8.313 1.840 1.00 75.22 N ATOM 313 CA VAL A 21 -5.085 -7.887 0.740 1.00 54.40 C ATOM 314 C VAL A 21 -4.567 -8.455 -0.606 1.00 51.44 C ATOM 315 O VAL A 21 -3.342 -8.542 -0.810 1.00 43.23 O ATOM 316 CB VAL A 21 -5.209 -6.315 0.696 1.00 64.25 C ATOM 317 CG1 VAL A 21 -3.833 -5.641 0.488 1.00 73.43 C ATOM 318 CG2 VAL A 21 -6.240 -5.851 -0.368 1.00 4.55 C ATOM 0 H VAL A 21 -3.617 -7.562 2.208 1.00 75.22 H new ATOM 0 HA VAL A 21 -6.084 -8.286 0.915 1.00 54.40 H new ATOM 0 HB VAL A 21 -5.583 -5.994 1.668 1.00 64.25 H new ATOM 0 HG11 VAL A 21 -3.958 -4.558 0.463 1.00 73.43 H new ATOM 0 HG12 VAL A 21 -3.168 -5.911 1.309 1.00 73.43 H new ATOM 0 HG13 VAL A 21 -3.401 -5.978 -0.454 1.00 73.43 H new ATOM 0 HG21 VAL A 21 -6.298 -4.763 -0.368 1.00 4.55 H new ATOM 0 HG22 VAL A 21 -5.928 -6.198 -1.353 1.00 4.55 H new ATOM 0 HG23 VAL A 21 -7.220 -6.266 -0.131 1.00 4.55 H new ATOM 328 N GLY A 22 -5.505 -8.874 -1.485 1.00 25.03 N ATOM 329 CA GLY A 22 -5.173 -9.499 -2.761 1.00 52.13 C ATOM 330 C GLY A 22 -4.476 -8.541 -3.717 1.00 70.15 C ATOM 331 O GLY A 22 -4.957 -7.425 -3.936 1.00 62.22 O ATOM 0 H GLY A 22 -6.507 -8.783 -1.320 1.00 25.03 H new ATOM 0 HA2 GLY A 22 -4.530 -10.361 -2.583 1.00 52.13 H new ATOM 0 HA3 GLY A 22 -6.085 -9.872 -3.227 1.00 52.13 H new ATOM 335 N LEU A 23 -3.354 -9.000 -4.301 1.00 1.55 N ATOM 336 CA LEU A 23 -2.549 -8.228 -5.288 1.00 40.23 C ATOM 337 C LEU A 23 -3.438 -7.843 -6.503 1.00 5.04 C ATOM 338 O LEU A 23 -3.292 -6.762 -7.083 1.00 12.20 O ATOM 339 CB LEU A 23 -1.298 -9.083 -5.712 1.00 2.32 C ATOM 340 CG LEU A 23 -0.030 -8.327 -6.284 1.00 31.32 C ATOM 341 CD1 LEU A 23 1.218 -9.250 -6.315 1.00 2.44 C ATOM 342 CD2 LEU A 23 -0.268 -7.700 -7.679 1.00 34.43 C ATOM 0 H LEU A 23 -2.970 -9.925 -4.105 1.00 1.55 H new ATOM 0 HA LEU A 23 -2.187 -7.300 -4.845 1.00 40.23 H new ATOM 0 HB2 LEU A 23 -0.978 -9.658 -4.843 1.00 2.32 H new ATOM 0 HB3 LEU A 23 -1.625 -9.800 -6.465 1.00 2.32 H new ATOM 0 HG LEU A 23 0.156 -7.504 -5.593 1.00 31.32 H new ATOM 0 HD11 LEU A 23 2.069 -8.698 -6.713 1.00 2.44 H new ATOM 0 HD12 LEU A 23 1.446 -9.588 -5.304 1.00 2.44 H new ATOM 0 HD13 LEU A 23 1.017 -10.113 -6.949 1.00 2.44 H new ATOM 0 HD21 LEU A 23 0.640 -7.198 -8.012 1.00 34.43 H new ATOM 0 HD22 LEU A 23 -0.531 -8.483 -8.390 1.00 34.43 H new ATOM 0 HD23 LEU A 23 -1.081 -6.977 -7.619 1.00 34.43 H new ATOM 354 N ASN A 24 -4.387 -8.735 -6.823 1.00 71.40 N ATOM 355 CA ASN A 24 -5.342 -8.563 -7.919 1.00 73.13 C ATOM 356 C ASN A 24 -6.331 -7.398 -7.645 1.00 11.43 C ATOM 357 O ASN A 24 -6.715 -6.676 -8.573 1.00 34.23 O ATOM 358 CB ASN A 24 -6.100 -9.897 -8.130 1.00 24.13 C ATOM 359 CG ASN A 24 -7.120 -9.842 -9.264 1.00 4.33 C ATOM 360 OD1 ASN A 24 -6.791 -10.101 -10.424 1.00 61.34 O ATOM 361 ND2 ASN A 24 -8.363 -9.516 -8.942 1.00 3.04 N ATOM 0 H ASN A 24 -4.512 -9.611 -6.316 1.00 71.40 H new ATOM 0 HA ASN A 24 -4.797 -8.300 -8.826 1.00 73.13 H new ATOM 0 HB2 ASN A 24 -5.379 -10.687 -8.338 1.00 24.13 H new ATOM 0 HB3 ASN A 24 -6.610 -10.167 -7.205 1.00 24.13 H new ATOM 0 HD21 ASN A 24 -9.082 -9.473 -9.664 1.00 3.04 H new ATOM 0 HD22 ASN A 24 -8.601 -9.308 -7.972 1.00 3.04 H new ATOM 368 N ILE A 25 -6.713 -7.190 -6.363 1.00 21.41 N ATOM 369 CA ILE A 25 -7.716 -6.154 -5.997 1.00 62.52 C ATOM 370 C ILE A 25 -7.034 -4.835 -5.571 1.00 52.24 C ATOM 371 O ILE A 25 -7.674 -3.964 -4.978 1.00 64.12 O ATOM 372 CB ILE A 25 -8.762 -6.648 -4.909 1.00 71.50 C ATOM 373 CG1 ILE A 25 -8.101 -6.933 -3.522 1.00 43.41 C ATOM 374 CG2 ILE A 25 -9.531 -7.894 -5.417 1.00 22.33 C ATOM 375 CD1 ILE A 25 -9.087 -7.250 -2.399 1.00 70.44 C ATOM 0 H ILE A 25 -6.348 -7.718 -5.570 1.00 21.41 H new ATOM 0 HA ILE A 25 -8.294 -5.960 -6.901 1.00 62.52 H new ATOM 0 HB ILE A 25 -9.469 -5.832 -4.758 1.00 71.50 H new ATOM 0 HG12 ILE A 25 -7.411 -7.770 -3.629 1.00 43.41 H new ATOM 0 HG13 ILE A 25 -7.508 -6.066 -3.232 1.00 43.41 H new ATOM 0 HG21 ILE A 25 -10.243 -8.217 -4.657 1.00 22.33 H new ATOM 0 HG22 ILE A 25 -10.067 -7.643 -6.333 1.00 22.33 H new ATOM 0 HG23 ILE A 25 -8.825 -8.700 -5.619 1.00 22.33 H new ATOM 0 HD11 ILE A 25 -8.539 -7.434 -1.475 1.00 70.44 H new ATOM 0 HD12 ILE A 25 -9.762 -6.406 -2.259 1.00 70.44 H new ATOM 0 HD13 ILE A 25 -9.664 -8.137 -2.661 1.00 70.44 H new ATOM 387 N ILE A 26 -5.739 -4.685 -5.902 1.00 21.14 N ATOM 388 CA ILE A 26 -5.022 -3.402 -5.787 1.00 60.41 C ATOM 389 C ILE A 26 -5.373 -2.517 -7.008 1.00 71.01 C ATOM 390 O ILE A 26 -5.297 -2.977 -8.153 1.00 11.10 O ATOM 391 CB ILE A 26 -3.461 -3.622 -5.714 1.00 13.40 C ATOM 392 CG1 ILE A 26 -3.066 -4.548 -4.507 1.00 22.42 C ATOM 393 CG2 ILE A 26 -2.697 -2.269 -5.663 1.00 21.01 C ATOM 394 CD1 ILE A 26 -3.409 -4.029 -3.121 1.00 55.52 C ATOM 0 H ILE A 26 -5.161 -5.447 -6.256 1.00 21.14 H new ATOM 0 HA ILE A 26 -5.332 -2.910 -4.865 1.00 60.41 H new ATOM 0 HB ILE A 26 -3.162 -4.132 -6.630 1.00 13.40 H new ATOM 0 HG12 ILE A 26 -3.555 -5.513 -4.642 1.00 22.42 H new ATOM 0 HG13 ILE A 26 -1.991 -4.726 -4.550 1.00 22.42 H new ATOM 0 HG21 ILE A 26 -1.625 -2.458 -5.613 1.00 21.01 H new ATOM 0 HG22 ILE A 26 -2.922 -1.690 -6.559 1.00 21.01 H new ATOM 0 HG23 ILE A 26 -3.008 -1.709 -4.781 1.00 21.01 H new ATOM 0 HD11 ILE A 26 -3.089 -4.753 -2.372 1.00 55.52 H new ATOM 0 HD12 ILE A 26 -2.899 -3.081 -2.951 1.00 55.52 H new ATOM 0 HD13 ILE A 26 -4.486 -3.880 -3.044 1.00 55.52 H new ATOM 406 N ASP A 27 -5.779 -1.263 -6.745 1.00 22.42 N ATOM 407 CA ASP A 27 -6.145 -0.276 -7.791 1.00 22.53 C ATOM 408 C ASP A 27 -4.947 0.613 -8.133 1.00 10.33 C ATOM 409 O ASP A 27 -4.525 0.692 -9.298 1.00 14.15 O ATOM 410 CB ASP A 27 -7.330 0.591 -7.293 1.00 63.11 C ATOM 411 CG ASP A 27 -7.774 1.700 -8.260 1.00 64.24 C ATOM 412 OD1 ASP A 27 -7.506 2.892 -7.993 1.00 10.31 O ATOM 413 OD2 ASP A 27 -8.426 1.386 -9.279 1.00 1.20 O ATOM 0 H ASP A 27 -5.865 -0.898 -5.797 1.00 22.42 H new ATOM 0 HA ASP A 27 -6.443 -0.810 -8.693 1.00 22.53 H new ATOM 0 HB2 ASP A 27 -8.181 -0.061 -7.097 1.00 63.11 H new ATOM 0 HB3 ASP A 27 -7.053 1.048 -6.343 1.00 63.11 H new ATOM 418 N ARG A 28 -4.397 1.268 -7.104 1.00 70.11 N ATOM 419 CA ARG A 28 -3.338 2.287 -7.266 1.00 33.33 C ATOM 420 C ARG A 28 -2.533 2.397 -5.965 1.00 53.44 C ATOM 421 O ARG A 28 -3.090 2.296 -4.870 1.00 51.22 O ATOM 422 CB ARG A 28 -3.980 3.660 -7.694 1.00 41.10 C ATOM 423 CG ARG A 28 -3.186 4.947 -7.320 1.00 71.01 C ATOM 424 CD ARG A 28 -3.947 6.230 -7.712 1.00 34.54 C ATOM 425 NE ARG A 28 -3.402 7.437 -7.071 1.00 1.03 N ATOM 426 CZ ARG A 28 -4.128 8.371 -6.427 1.00 25.33 C ATOM 427 NH1 ARG A 28 -5.456 8.256 -6.315 1.00 30.11 N ATOM 428 NH2 ARG A 28 -3.515 9.416 -5.896 1.00 12.44 N ATOM 0 H ARG A 28 -4.669 1.111 -6.134 1.00 70.11 H new ATOM 0 HA ARG A 28 -2.647 1.994 -8.057 1.00 33.33 H new ATOM 0 HB2 ARG A 28 -4.121 3.648 -8.775 1.00 41.10 H new ATOM 0 HB3 ARG A 28 -4.971 3.728 -7.244 1.00 41.10 H new ATOM 0 HG2 ARG A 28 -2.992 4.954 -6.247 1.00 71.01 H new ATOM 0 HG3 ARG A 28 -2.217 4.933 -7.819 1.00 71.01 H new ATOM 0 HD2 ARG A 28 -3.911 6.352 -8.795 1.00 34.54 H new ATOM 0 HD3 ARG A 28 -4.997 6.122 -7.439 1.00 34.54 H new ATOM 0 HE ARG A 28 -2.393 7.578 -7.118 1.00 1.03 H new ATOM 0 HH11 ARG A 28 -5.934 7.452 -6.721 1.00 30.11 H new ATOM 0 HH12 ARG A 28 -5.990 8.973 -5.824 1.00 30.11 H new ATOM 0 HH21 ARG A 28 -2.502 9.508 -5.976 1.00 12.44 H new ATOM 0 HH22 ARG A 28 -4.055 10.129 -5.406 1.00 12.44 H new ATOM 442 N ILE A 29 -1.213 2.596 -6.104 1.00 21.33 N ATOM 443 CA ILE A 29 -0.269 2.737 -4.980 1.00 41.32 C ATOM 444 C ILE A 29 0.199 4.206 -4.904 1.00 21.40 C ATOM 445 O ILE A 29 0.456 4.828 -5.939 1.00 62.35 O ATOM 446 CB ILE A 29 0.986 1.801 -5.184 1.00 10.34 C ATOM 447 CG1 ILE A 29 0.538 0.329 -5.464 1.00 75.14 C ATOM 448 CG2 ILE A 29 1.962 1.867 -3.977 1.00 63.15 C ATOM 449 CD1 ILE A 29 1.667 -0.611 -5.877 1.00 2.44 C ATOM 0 H ILE A 29 -0.762 2.665 -7.016 1.00 21.33 H new ATOM 0 HA ILE A 29 -0.771 2.448 -4.057 1.00 41.32 H new ATOM 0 HB ILE A 29 1.529 2.168 -6.055 1.00 10.34 H new ATOM 0 HG12 ILE A 29 0.061 -0.069 -4.568 1.00 75.14 H new ATOM 0 HG13 ILE A 29 -0.217 0.336 -6.250 1.00 75.14 H new ATOM 0 HG21 ILE A 29 2.811 1.208 -4.159 1.00 63.15 H new ATOM 0 HG22 ILE A 29 2.317 2.890 -3.852 1.00 63.15 H new ATOM 0 HG23 ILE A 29 1.444 1.549 -3.072 1.00 63.15 H new ATOM 0 HD11 ILE A 29 1.264 -1.609 -6.050 1.00 2.44 H new ATOM 0 HD12 ILE A 29 2.131 -0.243 -6.792 1.00 2.44 H new ATOM 0 HD13 ILE A 29 2.413 -0.654 -5.084 1.00 2.44 H new ATOM 461 N GLN A 30 0.283 4.746 -3.679 1.00 61.55 N ATOM 462 CA GLN A 30 0.879 6.066 -3.406 1.00 71.02 C ATOM 463 C GLN A 30 1.773 5.956 -2.144 1.00 0.13 C ATOM 464 O GLN A 30 1.291 5.719 -1.027 1.00 60.43 O ATOM 465 CB GLN A 30 -0.221 7.175 -3.271 1.00 4.14 C ATOM 466 CG GLN A 30 -1.299 6.907 -2.199 1.00 32.21 C ATOM 467 CD GLN A 30 -2.343 8.010 -2.054 1.00 23.41 C ATOM 468 OE1 GLN A 30 -3.528 7.659 -1.572 1.00 14.21 O flip ATOM 469 NE2 GLN A 30 -2.083 9.181 -2.327 1.00 72.44 N flip ATOM 0 H GLN A 30 -0.063 4.277 -2.842 1.00 61.55 H new ATOM 0 HA GLN A 30 1.502 6.371 -4.247 1.00 71.02 H new ATOM 0 HB2 GLN A 30 0.267 8.122 -3.043 1.00 4.14 H new ATOM 0 HB3 GLN A 30 -0.713 7.295 -4.236 1.00 4.14 H new ATOM 0 HG2 GLN A 30 -1.808 5.974 -2.440 1.00 32.21 H new ATOM 0 HG3 GLN A 30 -0.807 6.762 -1.237 1.00 32.21 H new ATOM 0 HE21 GLN A 30 -1.165 9.427 -2.697 1.00 72.44 H new ATOM 0 HE22 GLN A 30 -2.786 9.906 -2.184 1.00 72.44 H new ATOM 478 N VAL A 31 3.094 6.080 -2.342 1.00 4.14 N ATOM 479 CA VAL A 31 4.072 5.947 -1.251 1.00 60.02 C ATOM 480 C VAL A 31 4.329 7.335 -0.632 1.00 11.55 C ATOM 481 O VAL A 31 4.709 8.273 -1.343 1.00 55.22 O ATOM 482 CB VAL A 31 5.431 5.311 -1.738 1.00 24.15 C ATOM 483 CG1 VAL A 31 6.479 5.272 -0.585 1.00 12.23 C ATOM 484 CG2 VAL A 31 5.209 3.891 -2.333 1.00 74.03 C ATOM 0 H VAL A 31 3.511 6.273 -3.252 1.00 4.14 H new ATOM 0 HA VAL A 31 3.654 5.271 -0.505 1.00 60.02 H new ATOM 0 HB VAL A 31 5.826 5.947 -2.530 1.00 24.15 H new ATOM 0 HG11 VAL A 31 7.405 4.829 -0.950 1.00 12.23 H new ATOM 0 HG12 VAL A 31 6.675 6.286 -0.237 1.00 12.23 H new ATOM 0 HG13 VAL A 31 6.091 4.674 0.239 1.00 12.23 H new ATOM 0 HG21 VAL A 31 6.164 3.480 -2.659 1.00 74.03 H new ATOM 0 HG22 VAL A 31 4.775 3.242 -1.573 1.00 74.03 H new ATOM 0 HG23 VAL A 31 4.532 3.955 -3.185 1.00 74.03 H new ATOM 494 N THR A 32 4.101 7.445 0.687 1.00 54.20 N ATOM 495 CA THR A 32 4.398 8.646 1.474 1.00 52.53 C ATOM 496 C THR A 32 5.874 8.584 1.968 1.00 33.10 C ATOM 497 O THR A 32 6.202 7.717 2.806 1.00 32.21 O ATOM 498 CB THR A 32 3.425 8.752 2.700 1.00 71.44 C ATOM 499 OG1 THR A 32 2.062 8.595 2.259 1.00 24.25 O ATOM 500 CG2 THR A 32 3.573 10.096 3.439 1.00 44.42 C ATOM 0 H THR A 32 3.699 6.689 1.242 1.00 54.20 H new ATOM 0 HA THR A 32 4.259 9.527 0.848 1.00 52.53 H new ATOM 0 HB THR A 32 3.688 7.955 3.396 1.00 71.44 H new ATOM 0 HG1 THR A 32 1.459 8.660 3.029 1.00 24.25 H new ATOM 0 HG21 THR A 32 2.881 10.127 4.281 1.00 44.42 H new ATOM 0 HG22 THR A 32 4.594 10.199 3.805 1.00 44.42 H new ATOM 0 HG23 THR A 32 3.348 10.914 2.755 1.00 44.42 H new ATOM 508 N PRO A 33 6.786 9.473 1.433 1.00 54.14 N ATOM 509 CA PRO A 33 8.231 9.455 1.781 1.00 74.35 C ATOM 510 C PRO A 33 8.513 9.976 3.218 1.00 64.30 C ATOM 511 O PRO A 33 7.724 10.774 3.750 1.00 1.12 O ATOM 512 CB PRO A 33 8.880 10.376 0.695 1.00 11.12 C ATOM 513 CG PRO A 33 7.792 10.640 -0.315 1.00 52.33 C ATOM 514 CD PRO A 33 6.497 10.556 0.457 1.00 13.23 C ATOM 0 HA PRO A 33 8.637 8.444 1.785 1.00 74.35 H new ATOM 0 HB2 PRO A 33 9.241 11.306 1.134 1.00 11.12 H new ATOM 0 HB3 PRO A 33 9.737 9.889 0.230 1.00 11.12 H new ATOM 0 HG2 PRO A 33 7.912 11.621 -0.774 1.00 52.33 H new ATOM 0 HG3 PRO A 33 7.817 9.906 -1.120 1.00 52.33 H new ATOM 0 HD2 PRO A 33 6.256 11.497 0.952 1.00 13.23 H new ATOM 0 HD3 PRO A 33 5.653 10.309 -0.188 1.00 13.23 H new ATOM 522 N PRO A 34 9.646 9.539 3.868 1.00 21.32 N ATOM 523 CA PRO A 34 10.011 10.006 5.227 1.00 44.02 C ATOM 524 C PRO A 34 10.554 11.454 5.222 1.00 2.44 C ATOM 525 O PRO A 34 10.916 11.995 4.167 1.00 43.30 O ATOM 526 CB PRO A 34 11.089 8.984 5.666 1.00 22.32 C ATOM 527 CG PRO A 34 11.754 8.565 4.381 1.00 62.21 C ATOM 528 CD PRO A 34 10.649 8.561 3.334 1.00 63.43 C ATOM 0 HA PRO A 34 9.158 10.047 5.905 1.00 44.02 H new ATOM 0 HB2 PRO A 34 11.804 9.432 6.356 1.00 22.32 H new ATOM 0 HB3 PRO A 34 10.643 8.132 6.179 1.00 22.32 H new ATOM 0 HG2 PRO A 34 12.551 9.257 4.108 1.00 62.21 H new ATOM 0 HG3 PRO A 34 12.207 7.578 4.477 1.00 62.21 H new ATOM 0 HD2 PRO A 34 11.023 8.865 2.357 1.00 63.43 H new ATOM 0 HD3 PRO A 34 10.215 7.568 3.214 1.00 63.43 H new ATOM 536 N GLY A 35 10.611 12.070 6.417 1.00 30.41 N ATOM 537 CA GLY A 35 11.019 13.468 6.575 1.00 73.43 C ATOM 538 C GLY A 35 9.875 14.452 6.308 1.00 73.00 C ATOM 539 O GLY A 35 9.578 15.311 7.151 1.00 1.22 O ATOM 0 H GLY A 35 10.375 11.609 7.296 1.00 30.41 H new ATOM 0 HA2 GLY A 35 11.395 13.620 7.587 1.00 73.43 H new ATOM 0 HA3 GLY A 35 11.843 13.681 5.893 1.00 73.43 H new ATOM 543 N ASN A 36 9.240 14.316 5.132 1.00 41.31 N ATOM 544 CA ASN A 36 8.156 15.203 4.665 1.00 51.44 C ATOM 545 C ASN A 36 6.879 15.004 5.532 1.00 52.05 C ATOM 546 O ASN A 36 6.062 14.115 5.267 1.00 55.32 O ATOM 547 CB ASN A 36 7.879 14.930 3.155 1.00 12.23 C ATOM 548 CG ASN A 36 6.756 15.802 2.573 1.00 41.34 C ATOM 549 OD1 ASN A 36 6.993 16.908 2.085 1.00 51.21 O ATOM 550 ND2 ASN A 36 5.524 15.317 2.624 1.00 2.54 N ATOM 0 H ASN A 36 9.467 13.576 4.467 1.00 41.31 H new ATOM 0 HA ASN A 36 8.460 16.244 4.774 1.00 51.44 H new ATOM 0 HB2 ASN A 36 8.794 15.103 2.588 1.00 12.23 H new ATOM 0 HB3 ASN A 36 7.618 13.880 3.025 1.00 12.23 H new ATOM 0 HD21 ASN A 36 4.745 15.862 2.254 1.00 2.54 H new ATOM 0 HD22 ASN A 36 5.354 14.398 3.033 1.00 2.54 H new ATOM 557 N GLY A 37 6.791 15.782 6.633 1.00 32.52 N ATOM 558 CA GLY A 37 5.632 15.790 7.551 1.00 32.51 C ATOM 559 C GLY A 37 5.567 14.589 8.513 1.00 12.12 C ATOM 560 O GLY A 37 4.863 14.655 9.529 1.00 25.33 O ATOM 0 H GLY A 37 7.530 16.428 6.912 1.00 32.52 H new ATOM 0 HA2 GLY A 37 5.657 16.708 8.138 1.00 32.51 H new ATOM 0 HA3 GLY A 37 4.717 15.815 6.959 1.00 32.51 H new ATOM 564 N CYS A 38 6.295 13.501 8.190 1.00 54.23 N ATOM 565 CA CYS A 38 6.339 12.251 8.978 1.00 23.42 C ATOM 566 C CYS A 38 7.784 11.725 9.023 1.00 14.44 C ATOM 567 O CYS A 38 8.424 11.660 7.973 1.00 50.22 O ATOM 568 CB CYS A 38 5.406 11.182 8.347 1.00 11.43 C ATOM 569 SG CYS A 38 3.652 11.663 8.341 1.00 63.30 S ATOM 0 H CYS A 38 6.882 13.465 7.356 1.00 54.23 H new ATOM 0 HA CYS A 38 5.995 12.457 9.992 1.00 23.42 H new ATOM 0 HB2 CYS A 38 5.726 10.991 7.323 1.00 11.43 H new ATOM 0 HB3 CYS A 38 5.516 10.246 8.895 1.00 11.43 H new ATOM 0 HG CYS A 38 3.529 12.863 8.827 1.00 63.30 H new ATOM 574 N PRO A 39 8.329 11.330 10.223 1.00 4.14 N ATOM 575 CA PRO A 39 9.691 10.740 10.333 1.00 31.15 C ATOM 576 C PRO A 39 9.730 9.273 9.847 1.00 52.51 C ATOM 577 O PRO A 39 10.799 8.694 9.699 1.00 14.25 O ATOM 578 CB PRO A 39 9.984 10.846 11.850 1.00 34.02 C ATOM 579 CG PRO A 39 8.629 10.707 12.491 1.00 53.54 C ATOM 580 CD PRO A 39 7.665 11.428 11.557 1.00 51.45 C ATOM 0 HA PRO A 39 10.428 11.249 9.711 1.00 31.15 H new ATOM 0 HB2 PRO A 39 10.665 10.062 12.181 1.00 34.02 H new ATOM 0 HB3 PRO A 39 10.449 11.799 12.101 1.00 34.02 H new ATOM 0 HG2 PRO A 39 8.354 9.658 12.606 1.00 53.54 H new ATOM 0 HG3 PRO A 39 8.618 11.151 13.487 1.00 53.54 H new ATOM 0 HD2 PRO A 39 6.683 10.955 11.552 1.00 51.45 H new ATOM 0 HD3 PRO A 39 7.518 12.466 11.856 1.00 51.45 H new ATOM 588 N LYS A 40 8.543 8.684 9.604 1.00 44.30 N ATOM 589 CA LYS A 40 8.386 7.278 9.186 1.00 54.15 C ATOM 590 C LYS A 40 7.776 7.207 7.780 1.00 4.21 C ATOM 591 O LYS A 40 6.858 7.971 7.459 1.00 54.20 O ATOM 592 CB LYS A 40 7.495 6.510 10.215 1.00 1.44 C ATOM 593 CG LYS A 40 8.084 6.374 11.659 1.00 34.52 C ATOM 594 CD LYS A 40 9.203 5.290 11.805 1.00 71.13 C ATOM 595 CE LYS A 40 10.585 5.707 11.243 1.00 64.23 C ATOM 596 NZ LYS A 40 11.614 4.644 11.403 1.00 1.54 N ATOM 0 H LYS A 40 7.655 9.178 9.694 1.00 44.30 H new ATOM 0 HA LYS A 40 9.367 6.805 9.157 1.00 54.15 H new ATOM 0 HB2 LYS A 40 6.532 7.016 10.282 1.00 1.44 H new ATOM 0 HB3 LYS A 40 7.303 5.510 9.826 1.00 1.44 H new ATOM 0 HG2 LYS A 40 8.489 7.339 11.965 1.00 34.52 H new ATOM 0 HG3 LYS A 40 7.273 6.136 12.347 1.00 34.52 H new ATOM 0 HD2 LYS A 40 9.315 5.043 12.861 1.00 71.13 H new ATOM 0 HD3 LYS A 40 8.879 4.382 11.297 1.00 71.13 H new ATOM 0 HE2 LYS A 40 10.484 5.953 10.186 1.00 64.23 H new ATOM 0 HE3 LYS A 40 10.921 6.612 11.750 1.00 64.23 H new ATOM 0 HZ1 LYS A 40 12.519 4.975 11.011 1.00 1.54 H new ATOM 0 HZ2 LYS A 40 11.734 4.426 12.413 1.00 1.54 H new ATOM 0 HZ3 LYS A 40 11.310 3.788 10.897 1.00 1.54 H new ATOM 610 N THR A 41 8.319 6.302 6.952 1.00 43.24 N ATOM 611 CA THR A 41 7.777 5.981 5.631 1.00 70.23 C ATOM 612 C THR A 41 6.432 5.240 5.794 1.00 14.42 C ATOM 613 O THR A 41 6.297 4.378 6.669 1.00 14.15 O ATOM 614 CB THR A 41 8.779 5.082 4.822 1.00 31.00 C ATOM 615 OG1 THR A 41 10.089 5.663 4.874 1.00 43.34 O ATOM 616 CG2 THR A 41 8.355 4.902 3.346 1.00 55.43 C ATOM 0 H THR A 41 9.156 5.769 7.187 1.00 43.24 H new ATOM 0 HA THR A 41 7.624 6.910 5.081 1.00 70.23 H new ATOM 0 HB THR A 41 8.777 4.095 5.284 1.00 31.00 H new ATOM 0 HG1 THR A 41 10.716 5.102 4.371 1.00 43.34 H new ATOM 0 HG21 THR A 41 9.082 4.273 2.833 1.00 55.43 H new ATOM 0 HG22 THR A 41 7.373 4.430 3.304 1.00 55.43 H new ATOM 0 HG23 THR A 41 8.311 5.876 2.859 1.00 55.43 H new ATOM 624 N GLU A 42 5.456 5.589 4.959 1.00 24.52 N ATOM 625 CA GLU A 42 4.138 4.928 4.925 1.00 62.21 C ATOM 626 C GLU A 42 3.777 4.654 3.466 1.00 14.04 C ATOM 627 O GLU A 42 4.171 5.412 2.588 1.00 3.50 O ATOM 628 CB GLU A 42 3.068 5.811 5.626 1.00 64.23 C ATOM 629 CG GLU A 42 1.660 5.162 5.744 1.00 45.41 C ATOM 630 CD GLU A 42 1.682 3.780 6.432 1.00 54.33 C ATOM 631 OE1 GLU A 42 1.510 2.748 5.746 1.00 33.41 O ATOM 632 OE2 GLU A 42 1.899 3.728 7.661 1.00 0.42 O ATOM 0 H GLU A 42 5.551 6.343 4.279 1.00 24.52 H new ATOM 0 HA GLU A 42 4.173 3.983 5.468 1.00 62.21 H new ATOM 0 HB2 GLU A 42 3.422 6.060 6.626 1.00 64.23 H new ATOM 0 HB3 GLU A 42 2.975 6.748 5.078 1.00 64.23 H new ATOM 0 HG2 GLU A 42 1.006 5.829 6.305 1.00 45.41 H new ATOM 0 HG3 GLU A 42 1.231 5.058 4.748 1.00 45.41 H new ATOM 639 N VAL A 43 3.077 3.541 3.206 1.00 63.32 N ATOM 640 CA VAL A 43 2.641 3.166 1.848 1.00 73.35 C ATOM 641 C VAL A 43 1.112 3.052 1.854 1.00 74.55 C ATOM 642 O VAL A 43 0.547 2.087 2.373 1.00 33.12 O ATOM 643 CB VAL A 43 3.303 1.815 1.378 1.00 43.42 C ATOM 644 CG1 VAL A 43 2.857 1.427 -0.059 1.00 32.33 C ATOM 645 CG2 VAL A 43 4.850 1.885 1.492 1.00 24.45 C ATOM 0 H VAL A 43 2.796 2.876 3.926 1.00 63.32 H new ATOM 0 HA VAL A 43 2.959 3.931 1.140 1.00 73.35 H new ATOM 0 HB VAL A 43 2.954 1.027 2.046 1.00 43.42 H new ATOM 0 HG11 VAL A 43 3.334 0.490 -0.348 1.00 32.33 H new ATOM 0 HG12 VAL A 43 1.774 1.305 -0.083 1.00 32.33 H new ATOM 0 HG13 VAL A 43 3.149 2.213 -0.755 1.00 32.33 H new ATOM 0 HG21 VAL A 43 5.282 0.940 1.162 1.00 24.45 H new ATOM 0 HG22 VAL A 43 5.225 2.694 0.865 1.00 24.45 H new ATOM 0 HG23 VAL A 43 5.130 2.069 2.529 1.00 24.45 H new ATOM 655 N VAL A 44 0.452 4.074 1.302 1.00 23.35 N ATOM 656 CA VAL A 44 -1.010 4.150 1.246 1.00 40.53 C ATOM 657 C VAL A 44 -1.470 3.580 -0.106 1.00 73.23 C ATOM 658 O VAL A 44 -1.011 4.020 -1.151 1.00 34.43 O ATOM 659 CB VAL A 44 -1.507 5.635 1.416 1.00 72.12 C ATOM 660 CG1 VAL A 44 -3.054 5.730 1.361 1.00 55.41 C ATOM 661 CG2 VAL A 44 -0.949 6.274 2.717 1.00 32.21 C ATOM 0 H VAL A 44 0.920 4.876 0.879 1.00 23.35 H new ATOM 0 HA VAL A 44 -1.437 3.570 2.064 1.00 40.53 H new ATOM 0 HB VAL A 44 -1.115 6.205 0.574 1.00 72.12 H new ATOM 0 HG11 VAL A 44 -3.359 6.769 1.482 1.00 55.41 H new ATOM 0 HG12 VAL A 44 -3.407 5.357 0.400 1.00 55.41 H new ATOM 0 HG13 VAL A 44 -3.484 5.130 2.163 1.00 55.41 H new ATOM 0 HG21 VAL A 44 -1.311 7.298 2.804 1.00 32.21 H new ATOM 0 HG22 VAL A 44 -1.284 5.697 3.579 1.00 32.21 H new ATOM 0 HG23 VAL A 44 0.140 6.276 2.683 1.00 32.21 H new ATOM 671 N ILE A 45 -2.345 2.577 -0.082 1.00 2.42 N ATOM 672 CA ILE A 45 -2.855 1.922 -1.296 1.00 2.44 C ATOM 673 C ILE A 45 -4.398 2.084 -1.379 1.00 35.55 C ATOM 674 O ILE A 45 -5.093 1.976 -0.376 1.00 13.21 O ATOM 675 CB ILE A 45 -2.468 0.389 -1.304 1.00 51.32 C ATOM 676 CG1 ILE A 45 -0.909 0.190 -1.226 1.00 55.43 C ATOM 677 CG2 ILE A 45 -3.065 -0.333 -2.533 1.00 33.41 C ATOM 678 CD1 ILE A 45 -0.444 -1.266 -1.179 1.00 24.00 C ATOM 0 H ILE A 45 -2.725 2.190 0.782 1.00 2.42 H new ATOM 0 HA ILE A 45 -2.400 2.398 -2.165 1.00 2.44 H new ATOM 0 HB ILE A 45 -2.901 -0.064 -0.412 1.00 51.32 H new ATOM 0 HG12 ILE A 45 -0.453 0.674 -2.090 1.00 55.43 H new ATOM 0 HG13 ILE A 45 -0.536 0.703 -0.340 1.00 55.43 H new ATOM 0 HG21 ILE A 45 -2.781 -1.385 -2.510 1.00 33.41 H new ATOM 0 HG22 ILE A 45 -4.152 -0.250 -2.512 1.00 33.41 H new ATOM 0 HG23 ILE A 45 -2.684 0.126 -3.445 1.00 33.41 H new ATOM 0 HD11 ILE A 45 0.644 -1.299 -1.126 1.00 24.00 H new ATOM 0 HD12 ILE A 45 -0.865 -1.754 -0.300 1.00 24.00 H new ATOM 0 HD13 ILE A 45 -0.780 -1.784 -2.077 1.00 24.00 H new ATOM 690 N TRP A 46 -4.896 2.390 -2.584 1.00 51.24 N ATOM 691 CA TRP A 46 -6.325 2.315 -2.930 1.00 44.44 C ATOM 692 C TRP A 46 -6.599 0.920 -3.503 1.00 53.01 C ATOM 693 O TRP A 46 -5.837 0.447 -4.364 1.00 75.01 O ATOM 694 CB TRP A 46 -6.686 3.383 -4.000 1.00 53.12 C ATOM 695 CG TRP A 46 -6.681 4.808 -3.512 1.00 3.11 C ATOM 696 CD1 TRP A 46 -5.595 5.621 -3.330 1.00 14.25 C ATOM 697 CD2 TRP A 46 -7.835 5.593 -3.179 1.00 13.11 C ATOM 698 NE1 TRP A 46 -6.007 6.855 -2.892 1.00 14.32 N ATOM 699 CE2 TRP A 46 -7.376 6.861 -2.790 1.00 50.13 C ATOM 700 CE3 TRP A 46 -9.215 5.339 -3.169 1.00 21.12 C ATOM 701 CZ2 TRP A 46 -8.245 7.877 -2.398 1.00 20.51 C ATOM 702 CZ3 TRP A 46 -10.079 6.346 -2.779 1.00 2.32 C ATOM 703 CH2 TRP A 46 -9.589 7.603 -2.395 1.00 33.04 C ATOM 0 H TRP A 46 -4.310 2.701 -3.359 1.00 51.24 H new ATOM 0 HA TRP A 46 -6.927 2.500 -2.040 1.00 44.44 H new ATOM 0 HB2 TRP A 46 -5.982 3.297 -4.828 1.00 53.12 H new ATOM 0 HB3 TRP A 46 -7.675 3.156 -4.398 1.00 53.12 H new ATOM 0 HD1 TRP A 46 -4.568 5.335 -3.505 1.00 14.25 H new ATOM 0 HE1 TRP A 46 -5.394 7.641 -2.677 1.00 14.32 H new ATOM 0 HE3 TRP A 46 -9.597 4.372 -3.461 1.00 21.12 H new ATOM 0 HZ2 TRP A 46 -7.873 8.848 -2.106 1.00 20.51 H new ATOM 0 HZ3 TRP A 46 -11.143 6.162 -2.770 1.00 2.32 H new ATOM 0 HH2 TRP A 46 -10.285 8.371 -2.091 1.00 33.04 H new ATOM 714 N THR A 47 -7.658 0.265 -3.011 1.00 51.23 N ATOM 715 CA THR A 47 -8.150 -1.012 -3.562 1.00 31.31 C ATOM 716 C THR A 47 -9.129 -0.740 -4.726 1.00 74.31 C ATOM 717 O THR A 47 -9.494 0.418 -4.973 1.00 15.42 O ATOM 718 CB THR A 47 -8.866 -1.840 -2.450 1.00 62.54 C ATOM 719 OG1 THR A 47 -9.927 -1.056 -1.878 1.00 31.30 O ATOM 720 CG2 THR A 47 -7.900 -2.267 -1.332 1.00 5.02 C ATOM 0 H THR A 47 -8.202 0.604 -2.217 1.00 51.23 H new ATOM 0 HA THR A 47 -7.300 -1.584 -3.935 1.00 31.31 H new ATOM 0 HB THR A 47 -9.261 -2.743 -2.916 1.00 62.54 H new ATOM 0 HG1 THR A 47 -9.548 -0.389 -1.268 1.00 31.30 H new ATOM 0 HG21 THR A 47 -8.443 -2.841 -0.581 1.00 5.02 H new ATOM 0 HG22 THR A 47 -7.105 -2.882 -1.753 1.00 5.02 H new ATOM 0 HG23 THR A 47 -7.466 -1.381 -0.868 1.00 5.02 H new ATOM 728 N LYS A 48 -9.542 -1.803 -5.445 1.00 2.10 N ATOM 729 CA LYS A 48 -10.546 -1.711 -6.538 1.00 51.00 C ATOM 730 C LYS A 48 -11.977 -1.549 -5.975 1.00 61.35 C ATOM 731 O LYS A 48 -12.925 -1.322 -6.728 1.00 72.23 O ATOM 732 CB LYS A 48 -10.456 -2.947 -7.468 1.00 42.31 C ATOM 733 CG LYS A 48 -9.101 -3.098 -8.202 1.00 72.51 C ATOM 734 CD LYS A 48 -9.095 -4.252 -9.233 1.00 12.22 C ATOM 735 CE LYS A 48 -10.097 -4.035 -10.379 1.00 45.45 C ATOM 736 NZ LYS A 48 -10.040 -5.124 -11.385 1.00 50.34 N ATOM 0 H LYS A 48 -9.194 -2.749 -5.289 1.00 2.10 H new ATOM 0 HA LYS A 48 -10.320 -0.822 -7.126 1.00 51.00 H new ATOM 0 HB2 LYS A 48 -10.637 -3.845 -6.877 1.00 42.31 H new ATOM 0 HB3 LYS A 48 -11.252 -2.887 -8.210 1.00 42.31 H new ATOM 0 HG2 LYS A 48 -8.864 -2.163 -8.710 1.00 72.51 H new ATOM 0 HG3 LYS A 48 -8.314 -3.270 -7.468 1.00 72.51 H new ATOM 0 HD2 LYS A 48 -8.093 -4.356 -9.648 1.00 12.22 H new ATOM 0 HD3 LYS A 48 -9.329 -5.188 -8.725 1.00 12.22 H new ATOM 0 HE2 LYS A 48 -11.106 -3.972 -9.971 1.00 45.45 H new ATOM 0 HE3 LYS A 48 -9.890 -3.082 -10.865 1.00 45.45 H new ATOM 0 HZ1 LYS A 48 -10.732 -4.937 -12.139 1.00 50.34 H new ATOM 0 HZ2 LYS A 48 -9.085 -5.169 -11.795 1.00 50.34 H new ATOM 0 HZ3 LYS A 48 -10.263 -6.031 -10.928 1.00 50.34 H new ATOM 750 N MET A 49 -12.101 -1.677 -4.646 1.00 2.34 N ATOM 751 CA MET A 49 -13.315 -1.304 -3.891 1.00 34.34 C ATOM 752 C MET A 49 -13.287 0.219 -3.587 1.00 53.55 C ATOM 753 O MET A 49 -14.252 0.767 -3.048 1.00 13.14 O ATOM 754 CB MET A 49 -13.367 -2.121 -2.562 1.00 11.14 C ATOM 755 CG MET A 49 -13.327 -3.651 -2.751 1.00 75.53 C ATOM 756 SD MET A 49 -13.238 -4.568 -1.192 1.00 2.30 S ATOM 757 CE MET A 49 -11.682 -4.002 -0.503 1.00 52.50 C ATOM 0 H MET A 49 -11.356 -2.046 -4.055 1.00 2.34 H new ATOM 0 HA MET A 49 -14.203 -1.529 -4.481 1.00 34.34 H new ATOM 0 HB2 MET A 49 -12.528 -1.823 -1.934 1.00 11.14 H new ATOM 0 HB3 MET A 49 -14.277 -1.858 -2.024 1.00 11.14 H new ATOM 0 HG2 MET A 49 -14.216 -3.965 -3.298 1.00 75.53 H new ATOM 0 HG3 MET A 49 -12.466 -3.911 -3.366 1.00 75.53 H new ATOM 0 HE1 MET A 49 -11.342 -4.707 0.255 1.00 52.50 H new ATOM 0 HE2 MET A 49 -10.937 -3.934 -1.295 1.00 52.50 H new ATOM 0 HE3 MET A 49 -11.820 -3.020 -0.050 1.00 52.50 H new ATOM 767 N LYS A 50 -12.129 0.859 -3.921 1.00 51.41 N ATOM 768 CA LYS A 50 -11.814 2.289 -3.673 1.00 73.54 C ATOM 769 C LYS A 50 -11.733 2.569 -2.166 1.00 21.52 C ATOM 770 O LYS A 50 -11.866 3.708 -1.719 1.00 3.33 O ATOM 771 CB LYS A 50 -12.778 3.261 -4.445 1.00 41.52 C ATOM 772 CG LYS A 50 -12.437 3.479 -5.949 1.00 55.12 C ATOM 773 CD LYS A 50 -12.497 2.182 -6.795 1.00 74.33 C ATOM 774 CE LYS A 50 -12.166 2.413 -8.281 1.00 54.33 C ATOM 775 NZ LYS A 50 -10.782 2.924 -8.496 1.00 20.22 N ATOM 0 H LYS A 50 -11.364 0.371 -4.387 1.00 51.41 H new ATOM 0 HA LYS A 50 -10.827 2.496 -4.086 1.00 73.54 H new ATOM 0 HB2 LYS A 50 -13.794 2.873 -4.372 1.00 41.52 H new ATOM 0 HB3 LYS A 50 -12.770 4.229 -3.943 1.00 41.52 H new ATOM 0 HG2 LYS A 50 -13.131 4.208 -6.368 1.00 55.12 H new ATOM 0 HG3 LYS A 50 -11.438 3.908 -6.028 1.00 55.12 H new ATOM 0 HD2 LYS A 50 -11.799 1.454 -6.383 1.00 74.33 H new ATOM 0 HD3 LYS A 50 -13.494 1.749 -6.714 1.00 74.33 H new ATOM 0 HE2 LYS A 50 -12.291 1.477 -8.825 1.00 54.33 H new ATOM 0 HE3 LYS A 50 -12.879 3.123 -8.700 1.00 54.33 H new ATOM 0 HZ1 LYS A 50 -10.821 3.825 -9.014 1.00 20.22 H new ATOM 0 HZ2 LYS A 50 -10.320 3.074 -7.576 1.00 20.22 H new ATOM 0 HZ3 LYS A 50 -10.238 2.230 -9.048 1.00 20.22 H new ATOM 789 N LYS A 51 -11.435 1.492 -1.410 1.00 13.25 N ATOM 790 CA LYS A 51 -11.227 1.551 0.029 1.00 62.50 C ATOM 791 C LYS A 51 -9.753 1.954 0.249 1.00 60.32 C ATOM 792 O LYS A 51 -8.836 1.327 -0.319 1.00 73.14 O ATOM 793 CB LYS A 51 -11.606 0.163 0.677 1.00 70.21 C ATOM 794 CG LYS A 51 -11.812 0.149 2.222 1.00 12.02 C ATOM 795 CD LYS A 51 -10.493 0.263 3.020 1.00 51.42 C ATOM 796 CE LYS A 51 -10.696 0.263 4.544 1.00 11.54 C ATOM 797 NZ LYS A 51 -11.238 -1.039 5.026 1.00 31.12 N ATOM 0 H LYS A 51 -11.334 0.554 -1.797 1.00 13.25 H new ATOM 0 HA LYS A 51 -11.866 2.288 0.516 1.00 62.50 H new ATOM 0 HB2 LYS A 51 -12.523 -0.194 0.207 1.00 70.21 H new ATOM 0 HB3 LYS A 51 -10.822 -0.554 0.431 1.00 70.21 H new ATOM 0 HG2 LYS A 51 -12.469 0.973 2.501 1.00 12.02 H new ATOM 0 HG3 LYS A 51 -12.320 -0.773 2.505 1.00 12.02 H new ATOM 0 HD2 LYS A 51 -9.840 -0.567 2.748 1.00 51.42 H new ATOM 0 HD3 LYS A 51 -9.980 1.180 2.730 1.00 51.42 H new ATOM 0 HE2 LYS A 51 -9.746 0.467 5.038 1.00 11.54 H new ATOM 0 HE3 LYS A 51 -11.379 1.067 4.821 1.00 11.54 H new ATOM 0 HZ1 LYS A 51 -11.298 -1.027 6.064 1.00 31.12 H new ATOM 0 HZ2 LYS A 51 -12.186 -1.190 4.626 1.00 31.12 H new ATOM 0 HZ3 LYS A 51 -10.608 -1.810 4.725 1.00 31.12 H new ATOM 811 N VAL A 52 -9.553 3.021 1.031 1.00 75.32 N ATOM 812 CA VAL A 52 -8.233 3.559 1.376 1.00 73.13 C ATOM 813 C VAL A 52 -7.634 2.680 2.473 1.00 14.33 C ATOM 814 O VAL A 52 -8.262 2.486 3.511 1.00 40.23 O ATOM 815 CB VAL A 52 -8.312 5.057 1.882 1.00 3.13 C ATOM 816 CG1 VAL A 52 -6.918 5.587 2.329 1.00 73.20 C ATOM 817 CG2 VAL A 52 -8.916 5.972 0.792 1.00 55.41 C ATOM 0 H VAL A 52 -10.321 3.545 1.450 1.00 75.32 H new ATOM 0 HA VAL A 52 -7.611 3.554 0.481 1.00 73.13 H new ATOM 0 HB VAL A 52 -8.967 5.073 2.753 1.00 3.13 H new ATOM 0 HG11 VAL A 52 -7.013 6.618 2.670 1.00 73.20 H new ATOM 0 HG12 VAL A 52 -6.538 4.970 3.143 1.00 73.20 H new ATOM 0 HG13 VAL A 52 -6.226 5.545 1.488 1.00 73.20 H new ATOM 0 HG21 VAL A 52 -8.961 6.997 1.161 1.00 55.41 H new ATOM 0 HG22 VAL A 52 -8.292 5.935 -0.101 1.00 55.41 H new ATOM 0 HG23 VAL A 52 -9.922 5.630 0.546 1.00 55.41 H new ATOM 827 N ILE A 53 -6.452 2.117 2.229 1.00 51.44 N ATOM 828 CA ILE A 53 -5.701 1.337 3.232 1.00 54.14 C ATOM 829 C ILE A 53 -4.279 1.905 3.331 1.00 32.12 C ATOM 830 O ILE A 53 -3.804 2.578 2.416 1.00 35.30 O ATOM 831 CB ILE A 53 -5.633 -0.217 2.896 1.00 24.05 C ATOM 832 CG1 ILE A 53 -4.888 -0.487 1.550 1.00 42.15 C ATOM 833 CG2 ILE A 53 -7.045 -0.849 2.886 1.00 72.13 C ATOM 834 CD1 ILE A 53 -4.672 -1.950 1.201 1.00 63.13 C ATOM 0 H ILE A 53 -5.979 2.185 1.328 1.00 51.44 H new ATOM 0 HA ILE A 53 -6.230 1.426 4.181 1.00 54.14 H new ATOM 0 HB ILE A 53 -5.056 -0.694 3.688 1.00 24.05 H new ATOM 0 HG12 ILE A 53 -5.452 -0.019 0.743 1.00 42.15 H new ATOM 0 HG13 ILE A 53 -3.917 0.006 1.588 1.00 42.15 H new ATOM 0 HG21 ILE A 53 -6.967 -1.911 2.654 1.00 72.13 H new ATOM 0 HG22 ILE A 53 -7.506 -0.725 3.866 1.00 72.13 H new ATOM 0 HG23 ILE A 53 -7.659 -0.357 2.131 1.00 72.13 H new ATOM 0 HD11 ILE A 53 -4.147 -2.023 0.249 1.00 63.13 H new ATOM 0 HD12 ILE A 53 -4.078 -2.426 1.981 1.00 63.13 H new ATOM 0 HD13 ILE A 53 -5.637 -2.452 1.123 1.00 63.13 H new ATOM 846 N CYS A 54 -3.651 1.681 4.473 1.00 24.11 N ATOM 847 CA CYS A 54 -2.207 1.856 4.657 1.00 64.45 C ATOM 848 C CYS A 54 -1.610 0.456 4.863 1.00 34.02 C ATOM 849 O CYS A 54 -2.303 -0.448 5.346 1.00 21.21 O ATOM 850 CB CYS A 54 -1.910 2.737 5.890 1.00 42.42 C ATOM 851 SG CYS A 54 -2.785 4.338 5.923 1.00 0.32 S ATOM 0 H CYS A 54 -4.132 1.367 5.316 1.00 24.11 H new ATOM 0 HA CYS A 54 -1.773 2.351 3.789 1.00 64.45 H new ATOM 0 HB2 CYS A 54 -2.172 2.178 6.789 1.00 42.42 H new ATOM 0 HB3 CYS A 54 -0.837 2.925 5.933 1.00 42.42 H new ATOM 856 N VAL A 55 -0.346 0.268 4.474 1.00 23.21 N ATOM 857 CA VAL A 55 0.400 -0.981 4.700 1.00 23.32 C ATOM 858 C VAL A 55 1.808 -0.600 5.188 1.00 2.53 C ATOM 859 O VAL A 55 2.456 0.286 4.610 1.00 71.31 O ATOM 860 CB VAL A 55 0.465 -1.923 3.415 1.00 3.14 C ATOM 861 CG1 VAL A 55 -0.956 -2.316 2.959 1.00 1.12 C ATOM 862 CG2 VAL A 55 1.264 -1.305 2.234 1.00 54.04 C ATOM 0 H VAL A 55 0.196 0.983 3.989 1.00 23.21 H new ATOM 0 HA VAL A 55 -0.125 -1.572 5.450 1.00 23.32 H new ATOM 0 HB VAL A 55 1.010 -2.817 3.719 1.00 3.14 H new ATOM 0 HG11 VAL A 55 -0.892 -2.959 2.081 1.00 1.12 H new ATOM 0 HG12 VAL A 55 -1.462 -2.850 3.763 1.00 1.12 H new ATOM 0 HG13 VAL A 55 -1.520 -1.417 2.710 1.00 1.12 H new ATOM 0 HG21 VAL A 55 1.267 -2.000 1.394 1.00 54.04 H new ATOM 0 HG22 VAL A 55 0.797 -0.369 1.929 1.00 54.04 H new ATOM 0 HG23 VAL A 55 2.289 -1.113 2.550 1.00 54.04 H new ATOM 872 N ASN A 56 2.235 -1.228 6.302 1.00 2.52 N ATOM 873 CA ASN A 56 3.583 -1.052 6.868 1.00 31.33 C ATOM 874 C ASN A 56 4.654 -1.344 5.776 1.00 2.23 C ATOM 875 O ASN A 56 4.562 -2.378 5.109 1.00 4.51 O ATOM 876 CB ASN A 56 3.759 -1.966 8.128 1.00 34.15 C ATOM 877 CG ASN A 56 3.655 -3.489 7.875 1.00 64.25 C ATOM 878 OD1 ASN A 56 2.820 -3.936 6.934 1.00 53.32 O flip ATOM 879 ND2 ASN A 56 4.324 -4.274 8.541 1.00 61.40 N flip ATOM 0 H ASN A 56 1.651 -1.873 6.834 1.00 2.52 H new ATOM 0 HA ASN A 56 3.717 -0.020 7.194 1.00 31.33 H new ATOM 0 HB2 ASN A 56 4.732 -1.756 8.573 1.00 34.15 H new ATOM 0 HB3 ASN A 56 3.005 -1.687 8.864 1.00 34.15 H new ATOM 0 HD21 ASN A 56 4.959 -3.922 9.258 1.00 61.40 H new ATOM 0 HD22 ASN A 56 4.245 -5.278 8.378 1.00 61.40 H new ATOM 886 N PRO A 57 5.652 -0.422 5.557 1.00 54.00 N ATOM 887 CA PRO A 57 6.648 -0.566 4.459 1.00 52.23 C ATOM 888 C PRO A 57 7.546 -1.818 4.598 1.00 13.20 C ATOM 889 O PRO A 57 8.188 -2.219 3.620 1.00 4.34 O ATOM 890 CB PRO A 57 7.452 0.770 4.529 1.00 61.45 C ATOM 891 CG PRO A 57 7.237 1.293 5.921 1.00 3.30 C ATOM 892 CD PRO A 57 5.845 0.843 6.317 1.00 11.12 C ATOM 0 HA PRO A 57 6.174 -0.725 3.491 1.00 52.23 H new ATOM 0 HB2 PRO A 57 8.511 0.602 4.332 1.00 61.45 H new ATOM 0 HB3 PRO A 57 7.098 1.481 3.783 1.00 61.45 H new ATOM 0 HG2 PRO A 57 7.986 0.899 6.608 1.00 3.30 H new ATOM 0 HG3 PRO A 57 7.320 2.379 5.948 1.00 3.30 H new ATOM 0 HD2 PRO A 57 5.768 0.680 7.392 1.00 11.12 H new ATOM 0 HD3 PRO A 57 5.094 1.587 6.053 1.00 11.12 H new ATOM 900 N ARG A 58 7.556 -2.455 5.791 1.00 34.55 N ATOM 901 CA ARG A 58 8.308 -3.720 6.032 1.00 63.35 C ATOM 902 C ARG A 58 7.483 -4.969 5.633 1.00 31.41 C ATOM 903 O ARG A 58 7.947 -6.104 5.837 1.00 62.11 O ATOM 904 CB ARG A 58 8.799 -3.808 7.518 1.00 73.24 C ATOM 905 CG ARG A 58 7.696 -3.956 8.619 1.00 43.15 C ATOM 906 CD ARG A 58 7.453 -5.416 9.081 1.00 73.11 C ATOM 907 NE ARG A 58 6.414 -5.492 10.119 1.00 74.11 N ATOM 908 CZ ARG A 58 5.960 -6.618 10.695 1.00 63.14 C ATOM 909 NH1 ARG A 58 6.435 -7.812 10.358 1.00 31.13 N ATOM 910 NH2 ARG A 58 5.005 -6.533 11.599 1.00 44.51 N ATOM 0 H ARG A 58 7.051 -2.116 6.609 1.00 34.55 H new ATOM 0 HA ARG A 58 9.188 -3.703 5.389 1.00 63.35 H new ATOM 0 HB2 ARG A 58 9.478 -4.656 7.602 1.00 73.24 H new ATOM 0 HB3 ARG A 58 9.380 -2.912 7.737 1.00 73.24 H new ATOM 0 HG2 ARG A 58 7.978 -3.355 9.484 1.00 43.15 H new ATOM 0 HG3 ARG A 58 6.760 -3.547 8.238 1.00 43.15 H new ATOM 0 HD2 ARG A 58 7.158 -6.024 8.226 1.00 73.11 H new ATOM 0 HD3 ARG A 58 8.383 -5.836 9.465 1.00 73.11 H new ATOM 0 HE ARG A 58 6.001 -4.612 10.429 1.00 74.11 H new ATOM 0 HH11 ARG A 58 7.162 -7.889 9.647 1.00 31.13 H new ATOM 0 HH12 ARG A 58 6.073 -8.651 10.811 1.00 31.13 H new ATOM 0 HH21 ARG A 58 4.622 -5.622 11.852 1.00 44.51 H new ATOM 0 HH22 ARG A 58 4.649 -7.378 12.046 1.00 44.51 H new ATOM 924 N ALA A 59 6.267 -4.761 5.061 1.00 53.34 N ATOM 925 CA ALA A 59 5.394 -5.854 4.585 1.00 20.23 C ATOM 926 C ALA A 59 6.125 -6.668 3.490 1.00 61.13 C ATOM 927 O ALA A 59 6.547 -6.114 2.467 1.00 45.54 O ATOM 928 CB ALA A 59 4.045 -5.308 4.074 1.00 1.11 C ATOM 0 H ALA A 59 5.871 -3.832 4.920 1.00 53.34 H new ATOM 0 HA ALA A 59 5.174 -6.517 5.422 1.00 20.23 H new ATOM 0 HB1 ALA A 59 3.424 -6.135 3.730 1.00 1.11 H new ATOM 0 HB2 ALA A 59 3.535 -4.783 4.882 1.00 1.11 H new ATOM 0 HB3 ALA A 59 4.221 -4.619 3.248 1.00 1.11 H new ATOM 934 N LYS A 60 6.288 -7.962 3.762 1.00 33.04 N ATOM 935 CA LYS A 60 7.112 -8.895 2.962 1.00 41.05 C ATOM 936 C LYS A 60 6.518 -9.137 1.561 1.00 33.32 C ATOM 937 O LYS A 60 7.248 -9.373 0.590 1.00 60.11 O ATOM 938 CB LYS A 60 7.237 -10.231 3.735 1.00 12.04 C ATOM 939 CG LYS A 60 7.768 -10.074 5.187 1.00 62.12 C ATOM 940 CD LYS A 60 7.778 -11.404 5.974 1.00 23.32 C ATOM 941 CE LYS A 60 8.740 -12.455 5.383 1.00 22.21 C ATOM 942 NZ LYS A 60 10.161 -12.029 5.484 1.00 74.22 N ATOM 0 H LYS A 60 5.844 -8.411 4.563 1.00 33.04 H new ATOM 0 HA LYS A 60 8.096 -8.450 2.813 1.00 41.05 H new ATOM 0 HB2 LYS A 60 6.260 -10.713 3.767 1.00 12.04 H new ATOM 0 HB3 LYS A 60 7.903 -10.896 3.185 1.00 12.04 H new ATOM 0 HG2 LYS A 60 8.779 -9.669 5.156 1.00 62.12 H new ATOM 0 HG3 LYS A 60 7.150 -9.349 5.717 1.00 62.12 H new ATOM 0 HD2 LYS A 60 8.060 -11.204 7.008 1.00 23.32 H new ATOM 0 HD3 LYS A 60 6.769 -11.815 5.992 1.00 23.32 H new ATOM 0 HE2 LYS A 60 8.608 -13.402 5.906 1.00 22.21 H new ATOM 0 HE3 LYS A 60 8.487 -12.630 4.337 1.00 22.21 H new ATOM 0 HZ1 LYS A 60 10.778 -12.792 5.138 1.00 74.22 H new ATOM 0 HZ2 LYS A 60 10.309 -11.176 4.908 1.00 74.22 H new ATOM 0 HZ3 LYS A 60 10.391 -11.821 6.477 1.00 74.22 H new ATOM 956 N TRP A 61 5.185 -9.079 1.489 1.00 3.05 N ATOM 957 CA TRP A 61 4.410 -9.301 0.254 1.00 23.34 C ATOM 958 C TRP A 61 4.412 -8.041 -0.650 1.00 54.21 C ATOM 959 O TRP A 61 4.214 -8.151 -1.864 1.00 35.54 O ATOM 960 CB TRP A 61 2.959 -9.725 0.621 1.00 72.03 C ATOM 961 CG TRP A 61 2.210 -8.712 1.469 1.00 44.51 C ATOM 962 CD1 TRP A 61 2.232 -8.589 2.836 1.00 73.32 C ATOM 963 CD2 TRP A 61 1.327 -7.685 0.997 1.00 55.12 C ATOM 964 NE1 TRP A 61 1.436 -7.542 3.226 1.00 42.34 N ATOM 965 CE2 TRP A 61 0.876 -6.969 2.117 1.00 25.51 C ATOM 966 CE3 TRP A 61 0.901 -7.294 -0.274 1.00 71.22 C ATOM 967 CZ2 TRP A 61 0.008 -5.897 2.006 1.00 72.32 C ATOM 968 CZ3 TRP A 61 0.032 -6.233 -0.383 1.00 40.13 C ATOM 969 CH2 TRP A 61 -0.398 -5.538 0.750 1.00 73.31 C ATOM 0 H TRP A 61 4.599 -8.873 2.298 1.00 3.05 H new ATOM 0 HA TRP A 61 4.881 -10.102 -0.315 1.00 23.34 H new ATOM 0 HB2 TRP A 61 2.399 -9.897 -0.298 1.00 72.03 H new ATOM 0 HB3 TRP A 61 2.994 -10.674 1.155 1.00 72.03 H new ATOM 0 HD1 TRP A 61 2.793 -9.223 3.506 1.00 73.32 H new ATOM 0 HE1 TRP A 61 1.286 -7.239 4.188 1.00 42.34 H new ATOM 0 HE3 TRP A 61 1.247 -7.815 -1.155 1.00 71.22 H new ATOM 0 HZ2 TRP A 61 -0.336 -5.363 2.879 1.00 72.32 H new ATOM 0 HZ3 TRP A 61 -0.323 -5.933 -1.358 1.00 40.13 H new ATOM 0 HH2 TRP A 61 -1.066 -4.698 0.632 1.00 73.31 H new ATOM 980 N LEU A 62 4.643 -6.848 -0.033 1.00 13.32 N ATOM 981 CA LEU A 62 4.714 -5.543 -0.748 1.00 43.33 C ATOM 982 C LEU A 62 5.855 -5.532 -1.783 1.00 61.33 C ATOM 983 O LEU A 62 5.773 -4.834 -2.793 1.00 4.41 O ATOM 984 CB LEU A 62 4.906 -4.382 0.269 1.00 71.11 C ATOM 985 CG LEU A 62 5.117 -2.932 -0.314 1.00 71.33 C ATOM 986 CD1 LEU A 62 3.846 -2.393 -1.014 1.00 2.12 C ATOM 987 CD2 LEU A 62 5.622 -1.960 0.770 1.00 1.14 C ATOM 0 H LEU A 62 4.785 -6.765 0.974 1.00 13.32 H new ATOM 0 HA LEU A 62 3.773 -5.402 -1.280 1.00 43.33 H new ATOM 0 HB2 LEU A 62 4.033 -4.359 0.922 1.00 71.11 H new ATOM 0 HB3 LEU A 62 5.766 -4.622 0.895 1.00 71.11 H new ATOM 0 HG LEU A 62 5.890 -3.005 -1.079 1.00 71.33 H new ATOM 0 HD11 LEU A 62 4.040 -1.392 -1.399 1.00 2.12 H new ATOM 0 HD12 LEU A 62 3.577 -3.053 -1.838 1.00 2.12 H new ATOM 0 HD13 LEU A 62 3.025 -2.354 -0.298 1.00 2.12 H new ATOM 0 HD21 LEU A 62 5.757 -0.969 0.336 1.00 1.14 H new ATOM 0 HD22 LEU A 62 4.893 -1.905 1.578 1.00 1.14 H new ATOM 0 HD23 LEU A 62 6.574 -2.317 1.164 1.00 1.14 H new ATOM 999 N GLN A 63 6.902 -6.342 -1.516 1.00 54.53 N ATOM 1000 CA GLN A 63 8.066 -6.499 -2.407 1.00 64.43 C ATOM 1001 C GLN A 63 7.643 -6.957 -3.814 1.00 73.22 C ATOM 1002 O GLN A 63 8.214 -6.504 -4.794 1.00 33.41 O ATOM 1003 CB GLN A 63 9.086 -7.496 -1.793 1.00 73.32 C ATOM 1004 CG GLN A 63 9.701 -7.033 -0.455 1.00 73.02 C ATOM 1005 CD GLN A 63 10.476 -5.715 -0.587 1.00 74.42 C ATOM 1006 OE1 GLN A 63 9.918 -4.629 -0.442 1.00 1.44 O ATOM 1007 NE2 GLN A 63 11.763 -5.801 -0.863 1.00 11.43 N ATOM 0 H GLN A 63 6.961 -6.908 -0.670 1.00 54.53 H new ATOM 0 HA GLN A 63 8.543 -5.524 -2.507 1.00 64.43 H new ATOM 0 HB2 GLN A 63 8.591 -8.455 -1.639 1.00 73.32 H new ATOM 0 HB3 GLN A 63 9.890 -7.663 -2.510 1.00 73.32 H new ATOM 0 HG2 GLN A 63 8.908 -6.912 0.283 1.00 73.02 H new ATOM 0 HG3 GLN A 63 10.370 -7.807 -0.079 1.00 73.02 H new ATOM 0 HE21 GLN A 63 12.200 -6.715 -0.978 1.00 11.43 H new ATOM 0 HE22 GLN A 63 12.321 -4.953 -0.961 1.00 11.43 H new ATOM 1016 N ARG A 64 6.603 -7.815 -3.885 1.00 73.53 N ATOM 1017 CA ARG A 64 6.060 -8.333 -5.160 1.00 21.23 C ATOM 1018 C ARG A 64 5.359 -7.208 -5.947 1.00 23.23 C ATOM 1019 O ARG A 64 5.416 -7.173 -7.182 1.00 11.52 O ATOM 1020 CB ARG A 64 5.067 -9.496 -4.899 1.00 44.11 C ATOM 1021 CG ARG A 64 5.687 -10.748 -4.230 1.00 71.41 C ATOM 1022 CD ARG A 64 4.670 -11.897 -4.098 1.00 2.13 C ATOM 1023 NE ARG A 64 4.213 -12.391 -5.417 1.00 73.12 N ATOM 1024 CZ ARG A 64 2.937 -12.636 -5.769 1.00 41.13 C ATOM 1025 NH1 ARG A 64 1.935 -12.424 -4.914 1.00 21.00 N ATOM 1026 NH2 ARG A 64 2.674 -13.097 -6.980 1.00 1.21 N ATOM 0 H ARG A 64 6.116 -8.168 -3.061 1.00 73.53 H new ATOM 0 HA ARG A 64 6.892 -8.711 -5.754 1.00 21.23 H new ATOM 0 HB2 ARG A 64 4.258 -9.128 -4.268 1.00 44.11 H new ATOM 0 HB3 ARG A 64 4.621 -9.793 -5.848 1.00 44.11 H new ATOM 0 HG2 ARG A 64 6.542 -11.086 -4.816 1.00 71.41 H new ATOM 0 HG3 ARG A 64 6.063 -10.482 -3.242 1.00 71.41 H new ATOM 0 HD2 ARG A 64 5.121 -12.718 -3.541 1.00 2.13 H new ATOM 0 HD3 ARG A 64 3.810 -11.555 -3.522 1.00 2.13 H new ATOM 0 HE ARG A 64 4.930 -12.561 -6.123 1.00 73.12 H new ATOM 0 HH11 ARG A 64 2.130 -12.071 -3.977 1.00 21.00 H new ATOM 0 HH12 ARG A 64 0.974 -12.615 -5.197 1.00 21.00 H new ATOM 0 HH21 ARG A 64 3.435 -13.264 -7.638 1.00 1.21 H new ATOM 0 HH22 ARG A 64 1.710 -13.286 -7.256 1.00 1.21 H new ATOM 1040 N LEU A 65 4.726 -6.273 -5.210 1.00 1.43 N ATOM 1041 CA LEU A 65 4.031 -5.120 -5.811 1.00 15.44 C ATOM 1042 C LEU A 65 5.072 -4.151 -6.401 1.00 61.01 C ATOM 1043 O LEU A 65 4.890 -3.646 -7.503 1.00 53.13 O ATOM 1044 CB LEU A 65 3.115 -4.381 -4.785 1.00 3.45 C ATOM 1045 CG LEU A 65 1.716 -5.023 -4.495 1.00 2.33 C ATOM 1046 CD1 LEU A 65 1.831 -6.387 -3.784 1.00 52.52 C ATOM 1047 CD2 LEU A 65 0.809 -4.041 -3.712 1.00 44.24 C ATOM 0 H LEU A 65 4.683 -6.296 -4.191 1.00 1.43 H new ATOM 0 HA LEU A 65 3.380 -5.492 -6.602 1.00 15.44 H new ATOM 0 HB2 LEU A 65 3.655 -4.304 -3.841 1.00 3.45 H new ATOM 0 HB3 LEU A 65 2.954 -3.364 -5.144 1.00 3.45 H new ATOM 0 HG LEU A 65 1.245 -5.220 -5.458 1.00 2.33 H new ATOM 0 HD11 LEU A 65 0.834 -6.790 -3.606 1.00 52.52 H new ATOM 0 HD12 LEU A 65 2.395 -7.078 -4.411 1.00 52.52 H new ATOM 0 HD13 LEU A 65 2.346 -6.259 -2.832 1.00 52.52 H new ATOM 0 HD21 LEU A 65 -0.157 -4.510 -3.523 1.00 44.24 H new ATOM 0 HD22 LEU A 65 1.281 -3.787 -2.763 1.00 44.24 H new ATOM 0 HD23 LEU A 65 0.663 -3.134 -4.299 1.00 44.24 H new ATOM 1059 N LEU A 66 6.180 -3.936 -5.654 1.00 72.10 N ATOM 1060 CA LEU A 66 7.306 -3.081 -6.083 1.00 0.51 C ATOM 1061 C LEU A 66 8.015 -3.695 -7.307 1.00 61.14 C ATOM 1062 O LEU A 66 8.414 -2.975 -8.216 1.00 1.40 O ATOM 1063 CB LEU A 66 8.308 -2.870 -4.910 1.00 51.21 C ATOM 1064 CG LEU A 66 7.716 -2.215 -3.623 1.00 74.33 C ATOM 1065 CD1 LEU A 66 8.763 -2.137 -2.491 1.00 65.11 C ATOM 1066 CD2 LEU A 66 7.109 -0.825 -3.927 1.00 11.21 C ATOM 0 H LEU A 66 6.316 -4.354 -4.733 1.00 72.10 H new ATOM 0 HA LEU A 66 6.911 -2.107 -6.372 1.00 0.51 H new ATOM 0 HB2 LEU A 66 8.732 -3.837 -4.641 1.00 51.21 H new ATOM 0 HB3 LEU A 66 9.130 -2.249 -5.266 1.00 51.21 H new ATOM 0 HG LEU A 66 6.908 -2.858 -3.273 1.00 74.33 H new ATOM 0 HD11 LEU A 66 8.314 -1.675 -1.611 1.00 65.11 H new ATOM 0 HD12 LEU A 66 9.103 -3.142 -2.240 1.00 65.11 H new ATOM 0 HD13 LEU A 66 9.612 -1.539 -2.821 1.00 65.11 H new ATOM 0 HD21 LEU A 66 6.705 -0.396 -3.010 1.00 11.21 H new ATOM 0 HD22 LEU A 66 7.883 -0.169 -4.325 1.00 11.21 H new ATOM 0 HD23 LEU A 66 6.310 -0.930 -4.661 1.00 11.21 H new ATOM 1078 N ARG A 67 8.142 -5.039 -7.313 1.00 32.11 N ATOM 1079 CA ARG A 67 8.679 -5.810 -8.453 1.00 54.43 C ATOM 1080 C ARG A 67 7.767 -5.664 -9.692 1.00 52.11 C ATOM 1081 O ARG A 67 8.257 -5.663 -10.823 1.00 73.41 O ATOM 1082 CB ARG A 67 8.822 -7.314 -8.070 1.00 74.25 C ATOM 1083 CG ARG A 67 9.954 -7.643 -7.060 1.00 40.01 C ATOM 1084 CD ARG A 67 11.352 -7.691 -7.697 1.00 22.02 C ATOM 1085 NE ARG A 67 11.439 -8.761 -8.708 1.00 33.14 N ATOM 1086 CZ ARG A 67 12.504 -9.033 -9.472 1.00 65.00 C ATOM 1087 NH1 ARG A 67 13.621 -8.321 -9.371 1.00 74.31 N ATOM 1088 NH2 ARG A 67 12.449 -10.034 -10.333 1.00 12.03 N ATOM 0 H ARG A 67 7.873 -5.623 -6.521 1.00 32.11 H new ATOM 0 HA ARG A 67 9.663 -5.412 -8.699 1.00 54.43 H new ATOM 0 HB2 ARG A 67 7.875 -7.656 -7.652 1.00 74.25 H new ATOM 0 HB3 ARG A 67 8.994 -7.888 -8.981 1.00 74.25 H new ATOM 0 HG2 ARG A 67 9.951 -6.895 -6.267 1.00 40.01 H new ATOM 0 HG3 ARG A 67 9.744 -8.605 -6.592 1.00 40.01 H new ATOM 0 HD2 ARG A 67 11.577 -6.730 -8.160 1.00 22.02 H new ATOM 0 HD3 ARG A 67 12.102 -7.856 -6.923 1.00 22.02 H new ATOM 0 HE ARG A 67 10.614 -9.346 -8.837 1.00 33.14 H new ATOM 0 HH11 ARG A 67 13.677 -7.552 -8.703 1.00 74.31 H new ATOM 0 HH12 ARG A 67 14.422 -8.543 -9.962 1.00 74.31 H new ATOM 0 HH21 ARG A 67 11.599 -10.593 -10.412 1.00 12.03 H new ATOM 0 HH22 ARG A 67 13.256 -10.248 -10.919 1.00 12.03 H new ATOM 1102 N HIS A 68 6.442 -5.555 -9.458 1.00 20.30 N ATOM 1103 CA HIS A 68 5.450 -5.345 -10.535 1.00 10.25 C ATOM 1104 C HIS A 68 5.551 -3.903 -11.097 1.00 43.24 C ATOM 1105 O HIS A 68 5.327 -3.681 -12.292 1.00 4.10 O ATOM 1106 CB HIS A 68 4.019 -5.640 -10.013 1.00 60.31 C ATOM 1107 CG HIS A 68 2.947 -5.597 -11.075 1.00 42.12 C ATOM 1108 ND1 HIS A 68 2.350 -4.429 -11.493 1.00 51.12 N ATOM 1109 CD2 HIS A 68 2.399 -6.585 -11.821 1.00 12.14 C ATOM 1110 CE1 HIS A 68 1.471 -4.704 -12.428 1.00 24.13 C ATOM 1111 NE2 HIS A 68 1.485 -6.003 -12.655 1.00 44.20 N ATOM 0 H HIS A 68 6.032 -5.609 -8.526 1.00 20.30 H new ATOM 0 HA HIS A 68 5.666 -6.037 -11.349 1.00 10.25 H new ATOM 0 HB2 HIS A 68 4.012 -6.625 -9.546 1.00 60.31 H new ATOM 0 HB3 HIS A 68 3.773 -4.917 -9.236 1.00 60.31 H new ATOM 0 HD2 HIS A 68 2.639 -7.637 -11.767 1.00 12.14 H new ATOM 0 HE1 HIS A 68 0.840 -3.985 -12.929 1.00 24.13 H new ATOM 0 HE2 HIS A 68 0.909 -6.493 -13.340 1.00 44.20 H new ATOM 1120 N VAL A 69 5.888 -2.931 -10.215 1.00 11.02 N ATOM 1121 CA VAL A 69 6.113 -1.516 -10.606 1.00 33.32 C ATOM 1122 C VAL A 69 7.447 -1.403 -11.385 1.00 62.51 C ATOM 1123 O VAL A 69 7.602 -0.552 -12.275 1.00 34.33 O ATOM 1124 CB VAL A 69 6.101 -0.562 -9.345 1.00 44.22 C ATOM 1125 CG1 VAL A 69 6.417 0.911 -9.719 1.00 42.34 C ATOM 1126 CG2 VAL A 69 4.739 -0.648 -8.601 1.00 51.32 C ATOM 0 H VAL A 69 6.011 -3.103 -9.217 1.00 11.02 H new ATOM 0 HA VAL A 69 5.297 -1.195 -11.254 1.00 33.32 H new ATOM 0 HB VAL A 69 6.892 -0.907 -8.679 1.00 44.22 H new ATOM 0 HG11 VAL A 69 6.397 1.527 -8.820 1.00 42.34 H new ATOM 0 HG12 VAL A 69 7.405 0.967 -10.175 1.00 42.34 H new ATOM 0 HG13 VAL A 69 5.671 1.275 -10.425 1.00 42.34 H new ATOM 0 HG21 VAL A 69 4.754 0.017 -7.737 1.00 51.32 H new ATOM 0 HG22 VAL A 69 3.937 -0.349 -9.275 1.00 51.32 H new ATOM 0 HG23 VAL A 69 4.570 -1.672 -8.268 1.00 51.32 H new ATOM 1136 N GLN A 70 8.395 -2.303 -11.045 1.00 12.13 N ATOM 1137 CA GLN A 70 9.654 -2.472 -11.787 1.00 31.42 C ATOM 1138 C GLN A 70 9.322 -3.149 -13.135 1.00 51.12 C ATOM 1139 O GLN A 70 9.261 -4.379 -13.237 1.00 44.44 O ATOM 1140 CB GLN A 70 10.668 -3.315 -10.958 1.00 43.43 C ATOM 1141 CG GLN A 70 12.054 -3.490 -11.605 1.00 40.15 C ATOM 1142 CD GLN A 70 12.985 -4.366 -10.772 1.00 0.44 C ATOM 1143 OE1 GLN A 70 13.704 -3.877 -9.905 1.00 61.40 O ATOM 1144 NE2 GLN A 70 12.985 -5.670 -11.018 1.00 41.04 N ATOM 0 H GLN A 70 8.304 -2.931 -10.247 1.00 12.13 H new ATOM 0 HA GLN A 70 10.123 -1.505 -11.970 1.00 31.42 H new ATOM 0 HB2 GLN A 70 10.796 -2.845 -9.983 1.00 43.43 H new ATOM 0 HB3 GLN A 70 10.239 -4.301 -10.782 1.00 43.43 H new ATOM 0 HG2 GLN A 70 11.936 -3.931 -12.595 1.00 40.15 H new ATOM 0 HG3 GLN A 70 12.512 -2.511 -11.745 1.00 40.15 H new ATOM 0 HE21 GLN A 70 12.378 -6.052 -11.744 1.00 41.04 H new ATOM 0 HE22 GLN A 70 13.592 -6.290 -10.481 1.00 41.04 H new