USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 383 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 36 CYS SG : rot 149:sc= -0.909 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= 0.491 USER MOD Set 1.3: A 57 CYS SG : rot -127:sc= 1.11 USER MOD Set 1.4: A 60 CYS SG : rot 113:sc= -0.732 USER MOD Set 2.1: A 8 CYS SG : rot 160:sc= 1.78 USER MOD Set 2.2: A 11 CYS SG : rot -47:sc= 0.504 USER MOD Set 2.3: A 30 HIS : no HE2:sc= -5.2! C(o=-2.9!,f=-7.3!) USER MOD Set 2.4: A 33 CYS SG : rot 172:sc=-0.00342 USER MOD Single : A 37 SER OG : rot -100:sc= 0.119 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= -1.26 X(o=-1.3,f=-1.3) USER MOD Single : A 47 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-3.7) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 30:sc= -1.02 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -47:sc= 0.429 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.263 2.119 0.975 1.00 0.00 N ATOM 60 CA GLY A 7 -11.802 2.682 -0.281 1.00 0.00 C ATOM 61 C GLY A 7 -10.396 2.237 -0.634 1.00 0.00 C ATOM 62 O GLY A 7 -9.542 2.101 0.242 1.00 0.00 O ATOM 0 HA2 GLY A 7 -12.484 2.389 -1.079 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.831 3.770 -0.221 1.00 0.00 H new ATOM 66 N CYS A 8 -10.155 2.008 -1.920 1.00 0.00 N ATOM 67 CA CYS A 8 -8.844 1.574 -2.388 1.00 0.00 C ATOM 68 C CYS A 8 -8.040 2.753 -2.926 1.00 0.00 C ATOM 69 O CYS A 8 -8.347 3.294 -3.988 1.00 0.00 O ATOM 70 CB CYS A 8 -8.995 0.506 -3.474 1.00 0.00 C ATOM 71 SG CYS A 8 -7.414 -0.085 -4.159 1.00 0.00 S ATOM 0 H CYS A 8 -10.851 2.116 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.306 1.148 -1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.540 -0.343 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.602 0.910 -4.284 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.593 -1.239 -4.731 1.00 0.00 H new ATOM 76 N GLY A 9 -7.009 3.147 -2.185 1.00 0.00 N ATOM 77 CA GLY A 9 -6.177 4.260 -2.604 1.00 0.00 C ATOM 78 C GLY A 9 -5.633 4.081 -4.008 1.00 0.00 C ATOM 79 O GLY A 9 -5.388 5.057 -4.715 1.00 0.00 O ATOM 0 H GLY A 9 -6.735 2.716 -1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.758 5.181 -2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.346 4.371 -1.907 1.00 0.00 H new ATOM 83 N GLY A 10 -5.442 2.829 -4.412 1.00 0.00 N ATOM 84 CA GLY A 10 -4.924 2.548 -5.738 1.00 0.00 C ATOM 85 C GLY A 10 -5.924 2.866 -6.832 1.00 0.00 C ATOM 86 O GLY A 10 -5.783 3.861 -7.543 1.00 0.00 O ATOM 0 H GLY A 10 -5.637 2.004 -3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.016 3.129 -5.900 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.645 1.496 -5.800 1.00 0.00 H new ATOM 90 N CYS A 11 -6.938 2.018 -6.968 1.00 0.00 N ATOM 91 CA CYS A 11 -7.966 2.212 -7.984 1.00 0.00 C ATOM 92 C CYS A 11 -9.038 3.181 -7.495 1.00 0.00 C ATOM 93 O CYS A 11 -9.418 4.113 -8.204 1.00 0.00 O ATOM 94 CB CYS A 11 -8.605 0.872 -8.355 1.00 0.00 C ATOM 95 SG CYS A 11 -9.207 -0.085 -6.927 1.00 0.00 S ATOM 0 H CYS A 11 -7.070 1.190 -6.387 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.492 2.638 -8.868 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.438 1.054 -9.034 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.876 0.272 -8.899 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.295 -0.103 -6.001 1.00 0.00 H new ATOM 100 N GLY A 12 -9.522 2.955 -6.277 1.00 0.00 N ATOM 101 CA GLY A 12 -10.546 3.816 -5.714 1.00 0.00 C ATOM 102 C GLY A 12 -11.721 3.034 -5.161 1.00 0.00 C ATOM 103 O GLY A 12 -12.287 3.400 -4.131 1.00 0.00 O ATOM 0 H GLY A 12 -9.223 2.191 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.110 4.422 -4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.900 4.504 -6.482 1.00 0.00 H new ATOM 107 N GLU A 13 -12.088 1.956 -5.846 1.00 0.00 N ATOM 108 CA GLU A 13 -13.205 1.123 -5.417 1.00 0.00 C ATOM 109 C GLU A 13 -13.039 0.698 -3.961 1.00 0.00 C ATOM 110 O GLU A 13 -11.925 0.653 -3.440 1.00 0.00 O ATOM 111 CB GLU A 13 -13.321 -0.113 -6.311 1.00 0.00 C ATOM 112 CG GLU A 13 -13.997 0.160 -7.644 1.00 0.00 C ATOM 113 CD GLU A 13 -15.503 -0.004 -7.579 1.00 0.00 C ATOM 114 OE1 GLU A 13 -15.965 -1.056 -7.089 1.00 0.00 O ATOM 115 OE2 GLU A 13 -16.220 0.920 -8.017 1.00 0.00 O ATOM 0 H GLU A 13 -11.629 1.639 -6.700 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.118 1.712 -5.503 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.324 -0.513 -6.494 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.881 -0.883 -5.781 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.759 1.174 -7.967 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -13.594 -0.517 -8.397 1.00 0.00 H new ATOM 122 N ASP A 14 -14.156 0.388 -3.311 1.00 0.00 N ATOM 123 CA ASP A 14 -14.135 -0.034 -1.915 1.00 0.00 C ATOM 124 C ASP A 14 -13.457 -1.393 -1.768 1.00 0.00 C ATOM 125 O ASP A 14 -13.572 -2.254 -2.641 1.00 0.00 O ATOM 126 CB ASP A 14 -15.558 -0.098 -1.359 1.00 0.00 C ATOM 127 CG ASP A 14 -16.188 1.274 -1.222 1.00 0.00 C ATOM 128 OD1 ASP A 14 -15.437 2.257 -1.050 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.432 1.366 -1.286 1.00 0.00 O ATOM 0 H ASP A 14 -15.086 0.421 -3.728 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.563 0.700 -1.347 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.174 -0.714 -2.015 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.543 -0.587 -0.385 1.00 0.00 H new ATOM 134 N VAL A 15 -12.749 -1.579 -0.659 1.00 0.00 N ATOM 135 CA VAL A 15 -12.052 -2.832 -0.397 1.00 0.00 C ATOM 136 C VAL A 15 -12.834 -3.702 0.581 1.00 0.00 C ATOM 137 O VAL A 15 -12.897 -3.409 1.775 1.00 0.00 O ATOM 138 CB VAL A 15 -10.642 -2.583 0.169 1.00 0.00 C ATOM 139 CG1 VAL A 15 -9.936 -3.902 0.444 1.00 0.00 C ATOM 140 CG2 VAL A 15 -9.829 -1.724 -0.788 1.00 0.00 C ATOM 0 H VAL A 15 -12.643 -0.877 0.073 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.965 -3.351 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.738 -2.046 1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.941 -3.706 0.843 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.511 -4.478 1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.849 -4.469 -0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.835 -1.558 -0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.741 -2.233 -1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.328 -0.765 -0.930 1.00 0.00 H new ATOM 202 N GLY A 21 -8.127 -7.030 2.382 1.00 0.00 N ATOM 203 CA GLY A 21 -7.711 -5.643 2.295 1.00 0.00 C ATOM 204 C GLY A 21 -6.320 -5.419 2.855 1.00 0.00 C ATOM 205 O GLY A 21 -5.996 -5.895 3.942 1.00 0.00 O ATOM 0 HA2 GLY A 21 -7.736 -5.324 1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.422 -5.019 2.836 1.00 0.00 H new ATOM 209 N VAL A 22 -5.494 -4.692 2.109 1.00 0.00 N ATOM 210 CA VAL A 22 -4.130 -4.406 2.536 1.00 0.00 C ATOM 211 C VAL A 22 -4.000 -2.971 3.035 1.00 0.00 C ATOM 212 O VAL A 22 -4.155 -2.019 2.270 1.00 0.00 O ATOM 213 CB VAL A 22 -3.124 -4.633 1.391 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.716 -4.275 1.839 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.188 -6.072 0.904 1.00 0.00 C ATOM 0 H VAL A 22 -5.746 -4.290 1.206 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.903 -5.093 3.351 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.392 -3.980 0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.019 -4.442 1.017 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.684 -3.226 2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.434 -4.900 2.686 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.471 -6.215 0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.946 -6.745 1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.193 -6.289 0.541 1.00 0.00 H new ATOM 225 N VAL A 23 -3.713 -2.823 4.324 1.00 0.00 N ATOM 226 CA VAL A 23 -3.560 -1.504 4.927 1.00 0.00 C ATOM 227 C VAL A 23 -2.094 -1.088 4.974 1.00 0.00 C ATOM 228 O VAL A 23 -1.267 -1.761 5.586 1.00 0.00 O ATOM 229 CB VAL A 23 -4.138 -1.468 6.354 1.00 0.00 C ATOM 230 CG1 VAL A 23 -3.930 -0.098 6.981 1.00 0.00 C ATOM 231 CG2 VAL A 23 -5.614 -1.839 6.340 1.00 0.00 C ATOM 0 H VAL A 23 -3.582 -3.600 4.971 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.114 -0.804 4.301 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.608 -2.202 6.961 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.345 -0.092 7.989 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.864 0.123 7.026 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.432 0.658 6.378 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.006 -1.809 7.356 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.161 -1.130 5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.733 -2.844 5.935 1.00 0.00 H new ATOM 241 N ALA A 24 -1.780 0.027 4.322 1.00 0.00 N ATOM 242 CA ALA A 24 -0.414 0.535 4.291 1.00 0.00 C ATOM 243 C ALA A 24 -0.396 2.052 4.141 1.00 0.00 C ATOM 244 O ALA A 24 -1.127 2.614 3.324 1.00 0.00 O ATOM 245 CB ALA A 24 0.367 -0.119 3.161 1.00 0.00 C ATOM 0 H ALA A 24 -2.453 0.596 3.808 1.00 0.00 H new ATOM 0 HA ALA A 24 0.062 0.284 5.239 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.385 0.270 3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.392 -1.198 3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.116 0.102 2.209 1.00 0.00 H new ATOM 251 N LEU A 25 0.442 2.711 4.933 1.00 0.00 N ATOM 252 CA LEU A 25 0.555 4.164 4.889 1.00 0.00 C ATOM 253 C LEU A 25 -0.770 4.825 5.255 1.00 0.00 C ATOM 254 O LEU A 25 -1.183 5.800 4.626 1.00 0.00 O ATOM 255 CB LEU A 25 0.998 4.619 3.497 1.00 0.00 C ATOM 256 CG LEU A 25 2.233 3.923 2.925 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.215 3.967 1.405 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.504 4.565 3.463 1.00 0.00 C ATOM 0 H LEU A 25 1.054 2.261 5.614 1.00 0.00 H new ATOM 0 HA LEU A 25 1.305 4.468 5.619 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.168 4.469 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.193 5.691 3.532 1.00 0.00 H new ATOM 0 HG LEU A 25 2.215 2.879 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.102 3.467 1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.322 3.461 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.208 5.005 1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.373 4.057 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.528 5.617 3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.522 4.481 4.550 1.00 0.00 H new ATOM 270 N ASP A 26 -1.430 4.289 6.275 1.00 0.00 N ATOM 271 CA ASP A 26 -2.707 4.829 6.727 1.00 0.00 C ATOM 272 C ASP A 26 -3.729 4.830 5.594 1.00 0.00 C ATOM 273 O ASP A 26 -4.597 5.700 5.529 1.00 0.00 O ATOM 274 CB ASP A 26 -2.524 6.248 7.266 1.00 0.00 C ATOM 275 CG ASP A 26 -2.235 6.270 8.755 1.00 0.00 C ATOM 276 OD1 ASP A 26 -1.049 6.167 9.130 1.00 0.00 O ATOM 277 OD2 ASP A 26 -3.196 6.388 9.544 1.00 0.00 O ATOM 0 H ASP A 26 -1.102 3.481 6.805 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.079 4.190 7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.706 6.733 6.733 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.424 6.829 7.065 1.00 0.00 H new ATOM 282 N ARG A 27 -3.618 3.850 4.703 1.00 0.00 N ATOM 283 CA ARG A 27 -4.530 3.739 3.572 1.00 0.00 C ATOM 284 C ARG A 27 -4.911 2.283 3.321 1.00 0.00 C ATOM 285 O ARG A 27 -4.417 1.377 3.991 1.00 0.00 O ATOM 286 CB ARG A 27 -3.892 4.334 2.315 1.00 0.00 C ATOM 287 CG ARG A 27 -4.150 5.823 2.147 1.00 0.00 C ATOM 288 CD ARG A 27 -5.411 6.081 1.336 1.00 0.00 C ATOM 289 NE ARG A 27 -5.417 7.416 0.744 1.00 0.00 N ATOM 290 CZ ARG A 27 -6.481 7.957 0.161 1.00 0.00 C ATOM 291 NH1 ARG A 27 -7.619 7.280 0.093 1.00 0.00 N ATOM 292 NH2 ARG A 27 -6.408 9.177 -0.354 1.00 0.00 N ATOM 0 H ARG A 27 -2.905 3.122 4.743 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.435 4.297 3.811 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.816 4.162 2.348 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.273 3.807 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.244 6.290 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.297 6.288 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.494 5.334 0.547 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.285 5.965 1.977 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.557 7.963 0.780 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.679 6.342 0.489 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.435 7.697 -0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.534 9.701 -0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.226 9.591 -0.801 1.00 0.00 H new ATOM 306 N VAL A 28 -5.793 2.066 2.350 1.00 0.00 N ATOM 307 CA VAL A 28 -6.240 0.721 2.010 1.00 0.00 C ATOM 308 C VAL A 28 -6.060 0.442 0.522 1.00 0.00 C ATOM 309 O VAL A 28 -6.491 1.225 -0.324 1.00 0.00 O ATOM 310 CB VAL A 28 -7.719 0.509 2.385 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.182 -0.879 1.971 1.00 0.00 C ATOM 312 CG2 VAL A 28 -7.926 0.726 3.877 1.00 0.00 C ATOM 0 H VAL A 28 -6.212 2.805 1.785 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.624 0.029 2.584 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.321 1.241 1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.229 -1.010 2.244 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.071 -0.993 0.893 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.578 -1.631 2.479 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.976 0.572 4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.314 0.018 4.436 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.636 1.743 4.140 1.00 0.00 H new ATOM 322 N PHE A 29 -5.420 -0.680 0.210 1.00 0.00 N ATOM 323 CA PHE A 29 -5.181 -1.063 -1.177 1.00 0.00 C ATOM 324 C PHE A 29 -5.520 -2.534 -1.401 1.00 0.00 C ATOM 325 O PHE A 29 -5.464 -3.344 -0.474 1.00 0.00 O ATOM 326 CB PHE A 29 -3.723 -0.801 -1.557 1.00 0.00 C ATOM 327 CG PHE A 29 -3.258 0.590 -1.229 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.908 0.929 0.068 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.172 1.557 -2.217 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.481 2.207 0.373 1.00 0.00 C ATOM 331 CE2 PHE A 29 -2.746 2.837 -1.918 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.399 3.163 -0.621 1.00 0.00 C ATOM 0 H PHE A 29 -5.058 -1.340 0.898 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.829 -0.458 -1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.087 -1.519 -1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.598 -0.975 -2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.970 0.186 0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.441 1.308 -3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.211 2.459 1.388 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.684 3.582 -2.697 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.065 4.162 -0.385 1.00 0.00 H new ATOM 342 N HIS A 30 -5.873 -2.873 -2.637 1.00 0.00 N ATOM 343 CA HIS A 30 -6.221 -4.246 -2.983 1.00 0.00 C ATOM 344 C HIS A 30 -4.968 -5.105 -3.126 1.00 0.00 C ATOM 345 O HIS A 30 -3.963 -4.667 -3.687 1.00 0.00 O ATOM 346 CB HIS A 30 -7.026 -4.278 -4.283 1.00 0.00 C ATOM 347 CG HIS A 30 -8.391 -3.675 -4.156 1.00 0.00 C ATOM 348 ND1 HIS A 30 -8.932 -2.831 -5.103 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.328 -3.799 -3.187 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.141 -2.461 -4.721 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.405 -3.034 -3.561 1.00 0.00 N ATOM 0 H HIS A 30 -5.925 -2.216 -3.415 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.830 -4.654 -2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.473 -3.745 -5.057 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.124 -5.312 -4.615 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.470 -2.538 -5.964 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.244 -4.390 -2.287 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.801 -1.802 -5.265 1.00 0.00 H new ATOM 359 N VAL A 31 -5.034 -6.330 -2.615 1.00 0.00 N ATOM 360 CA VAL A 31 -3.905 -7.250 -2.686 1.00 0.00 C ATOM 361 C VAL A 31 -3.197 -7.149 -4.032 1.00 0.00 C ATOM 362 O VAL A 31 -1.983 -7.326 -4.122 1.00 0.00 O ATOM 363 CB VAL A 31 -4.354 -8.707 -2.462 1.00 0.00 C ATOM 364 CG1 VAL A 31 -4.906 -8.886 -1.056 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.385 -9.112 -3.505 1.00 0.00 C ATOM 0 H VAL A 31 -5.858 -6.709 -2.147 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.213 -6.964 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.486 -9.358 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.218 -9.921 -0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.134 -8.638 -0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.763 -8.227 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.691 -10.144 -3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.254 -8.458 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.949 -9.025 -4.500 1.00 0.00 H new ATOM 375 N GLY A 32 -3.966 -6.862 -5.078 1.00 0.00 N ATOM 376 CA GLY A 32 -3.395 -6.741 -6.407 1.00 0.00 C ATOM 377 C GLY A 32 -2.815 -5.364 -6.666 1.00 0.00 C ATOM 378 O GLY A 32 -1.681 -5.237 -7.128 1.00 0.00 O ATOM 0 H GLY A 32 -4.974 -6.711 -5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.614 -7.490 -6.533 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.164 -6.954 -7.150 1.00 0.00 H new ATOM 382 N CYS A 33 -3.595 -4.330 -6.370 1.00 0.00 N ATOM 383 CA CYS A 33 -3.155 -2.956 -6.576 1.00 0.00 C ATOM 384 C CYS A 33 -1.853 -2.684 -5.827 1.00 0.00 C ATOM 385 O CYS A 33 -0.875 -2.214 -6.409 1.00 0.00 O ATOM 386 CB CYS A 33 -4.236 -1.977 -6.113 1.00 0.00 C ATOM 387 SG CYS A 33 -5.681 -1.889 -7.218 1.00 0.00 S ATOM 0 H CYS A 33 -4.536 -4.418 -5.986 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.978 -2.814 -7.642 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.571 -2.266 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.798 -0.983 -6.026 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.607 -1.164 -6.664 1.00 0.00 H new ATOM 392 N PHE A 34 -1.848 -2.984 -4.532 1.00 0.00 N ATOM 393 CA PHE A 34 -0.668 -2.772 -3.703 1.00 0.00 C ATOM 394 C PHE A 34 0.550 -3.473 -4.300 1.00 0.00 C ATOM 395 O PHE A 34 0.697 -4.690 -4.187 1.00 0.00 O ATOM 396 CB PHE A 34 -0.918 -3.283 -2.282 1.00 0.00 C ATOM 397 CG PHE A 34 0.097 -2.802 -1.285 1.00 0.00 C ATOM 398 CD1 PHE A 34 0.216 -1.453 -0.993 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.933 -3.700 -0.641 1.00 0.00 C ATOM 400 CE1 PHE A 34 1.149 -1.008 -0.075 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.868 -3.260 0.278 1.00 0.00 C ATOM 402 CZ PHE A 34 1.977 -1.912 0.560 1.00 0.00 C ATOM 0 H PHE A 34 -2.648 -3.375 -4.035 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.468 -1.701 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.910 -2.967 -1.960 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.918 -4.373 -2.291 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.427 -0.741 -1.488 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.854 -4.755 -0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.230 0.046 0.145 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.513 -3.970 0.775 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.708 -1.566 1.276 1.00 0.00 H new ATOM 412 N VAL A 35 1.419 -2.695 -4.936 1.00 0.00 N ATOM 413 CA VAL A 35 2.624 -3.238 -5.552 1.00 0.00 C ATOM 414 C VAL A 35 3.747 -2.207 -5.567 1.00 0.00 C ATOM 415 O VAL A 35 3.532 -1.034 -5.260 1.00 0.00 O ATOM 416 CB VAL A 35 2.355 -3.710 -6.993 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.169 -4.661 -7.031 1.00 0.00 C ATOM 418 CG2 VAL A 35 2.122 -2.518 -7.908 1.00 0.00 C ATOM 0 H VAL A 35 1.311 -1.686 -5.038 1.00 0.00 H new ATOM 0 HA VAL A 35 2.929 -4.093 -4.949 1.00 0.00 H new ATOM 0 HB VAL A 35 3.233 -4.248 -7.351 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.994 -4.984 -8.057 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.380 -5.530 -6.408 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.282 -4.151 -6.655 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.933 -2.869 -8.922 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.261 -1.951 -7.555 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.004 -1.878 -7.904 1.00 0.00 H new ATOM 428 N CYS A 36 4.946 -2.651 -5.929 1.00 0.00 N ATOM 429 CA CYS A 36 6.104 -1.768 -5.985 1.00 0.00 C ATOM 430 C CYS A 36 5.895 -0.662 -7.016 1.00 0.00 C ATOM 431 O CYS A 36 4.984 -0.732 -7.841 1.00 0.00 O ATOM 432 CB CYS A 36 7.364 -2.566 -6.326 1.00 0.00 C ATOM 433 SG CYS A 36 8.916 -1.641 -6.089 1.00 0.00 S ATOM 0 H CYS A 36 5.141 -3.618 -6.188 1.00 0.00 H new ATOM 0 HA CYS A 36 6.227 -1.308 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.391 -3.464 -5.709 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.304 -2.894 -7.364 1.00 0.00 H new ATOM 0 HG CYS A 36 9.863 -2.463 -5.748 1.00 0.00 H new ATOM 438 N SER A 37 6.746 0.358 -6.963 1.00 0.00 N ATOM 439 CA SER A 37 6.653 1.480 -7.889 1.00 0.00 C ATOM 440 C SER A 37 7.664 1.335 -9.022 1.00 0.00 C ATOM 441 O SER A 37 7.522 1.949 -10.080 1.00 0.00 O ATOM 442 CB SER A 37 6.884 2.799 -7.150 1.00 0.00 C ATOM 443 OG SER A 37 7.000 3.880 -8.059 1.00 0.00 O ATOM 0 H SER A 37 7.508 0.430 -6.288 1.00 0.00 H new ATOM 0 HA SER A 37 5.651 1.483 -8.318 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.058 2.984 -6.464 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.789 2.728 -6.547 1.00 0.00 H new ATOM 0 HG SER A 37 7.947 4.099 -8.188 1.00 0.00 H new ATOM 449 N THR A 38 8.687 0.517 -8.793 1.00 0.00 N ATOM 450 CA THR A 38 9.723 0.291 -9.792 1.00 0.00 C ATOM 451 C THR A 38 9.464 -0.993 -10.572 1.00 0.00 C ATOM 452 O THR A 38 9.174 -0.957 -11.768 1.00 0.00 O ATOM 453 CB THR A 38 11.119 0.212 -9.146 1.00 0.00 C ATOM 454 OG1 THR A 38 11.493 1.495 -8.631 1.00 0.00 O ATOM 455 CG2 THR A 38 12.157 -0.257 -10.154 1.00 0.00 C ATOM 0 H THR A 38 8.820 0.000 -7.924 1.00 0.00 H new ATOM 0 HA THR A 38 9.694 1.140 -10.475 1.00 0.00 H new ATOM 0 HB THR A 38 11.077 -0.509 -8.330 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.381 1.436 -8.220 1.00 0.00 H new ATOM 0 HG21 THR A 38 13.135 -0.305 -9.674 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.885 -1.246 -10.523 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.196 0.443 -10.988 1.00 0.00 H new ATOM 463 N CYS A 39 9.570 -2.127 -9.888 1.00 0.00 N ATOM 464 CA CYS A 39 9.347 -3.424 -10.516 1.00 0.00 C ATOM 465 C CYS A 39 7.862 -3.777 -10.522 1.00 0.00 C ATOM 466 O CYS A 39 7.432 -4.682 -11.237 1.00 0.00 O ATOM 467 CB CYS A 39 10.138 -4.511 -9.785 1.00 0.00 C ATOM 468 SG CYS A 39 9.556 -4.842 -8.091 1.00 0.00 S ATOM 0 H CYS A 39 9.809 -2.174 -8.898 1.00 0.00 H new ATOM 0 HA CYS A 39 9.693 -3.364 -11.548 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.086 -5.434 -10.363 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.187 -4.218 -9.747 1.00 0.00 H new ATOM 0 HG CYS A 39 9.463 -3.722 -7.438 1.00 0.00 H new ATOM 473 N ARG A 40 7.085 -3.055 -9.721 1.00 0.00 N ATOM 474 CA ARG A 40 5.649 -3.293 -9.634 1.00 0.00 C ATOM 475 C ARG A 40 5.360 -4.735 -9.227 1.00 0.00 C ATOM 476 O ARG A 40 4.493 -5.391 -9.803 1.00 0.00 O ATOM 477 CB ARG A 40 4.977 -2.985 -10.973 1.00 0.00 C ATOM 478 CG ARG A 40 5.407 -1.659 -11.580 1.00 0.00 C ATOM 479 CD ARG A 40 4.657 -0.492 -10.957 1.00 0.00 C ATOM 480 NE ARG A 40 4.501 0.619 -11.891 1.00 0.00 N ATOM 481 CZ ARG A 40 3.481 1.470 -11.858 1.00 0.00 C ATOM 482 NH1 ARG A 40 2.532 1.336 -10.942 1.00 0.00 N ATOM 483 NH2 ARG A 40 3.409 2.456 -12.742 1.00 0.00 N ATOM 0 H ARG A 40 7.425 -2.301 -9.124 1.00 0.00 H new ATOM 0 HA ARG A 40 5.242 -2.630 -8.870 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.203 -3.787 -11.676 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.896 -2.978 -10.834 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.479 -1.522 -11.436 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.229 -1.675 -12.655 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.674 -0.828 -10.626 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.192 -0.149 -10.071 1.00 0.00 H new ATOM 0 HE ARG A 40 5.214 0.749 -12.608 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.584 0.579 -10.261 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.750 1.990 -10.918 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.137 2.562 -13.448 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.625 3.108 -12.716 1.00 0.00 H new ATOM 497 N ALA A 41 6.093 -5.222 -8.231 1.00 0.00 N ATOM 498 CA ALA A 41 5.915 -6.585 -7.747 1.00 0.00 C ATOM 499 C ALA A 41 4.762 -6.667 -6.753 1.00 0.00 C ATOM 500 O ALA A 41 4.430 -5.685 -6.090 1.00 0.00 O ATOM 501 CB ALA A 41 7.201 -7.091 -7.109 1.00 0.00 C ATOM 0 H ALA A 41 6.816 -4.692 -7.744 1.00 0.00 H new ATOM 0 HA ALA A 41 5.672 -7.219 -8.600 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.053 -8.110 -6.752 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.003 -7.078 -7.847 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.469 -6.448 -6.271 1.00 0.00 H new ATOM 507 N GLN A 42 4.154 -7.845 -6.656 1.00 0.00 N ATOM 508 CA GLN A 42 3.036 -8.055 -5.743 1.00 0.00 C ATOM 509 C GLN A 42 3.492 -7.955 -4.291 1.00 0.00 C ATOM 510 O GLN A 42 4.221 -8.817 -3.798 1.00 0.00 O ATOM 511 CB GLN A 42 2.392 -9.419 -5.995 1.00 0.00 C ATOM 512 CG GLN A 42 1.289 -9.388 -7.040 1.00 0.00 C ATOM 513 CD GLN A 42 0.275 -10.499 -6.852 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.585 -11.676 -7.041 1.00 0.00 O ATOM 515 NE2 GLN A 42 -0.945 -10.132 -6.478 1.00 0.00 N ATOM 0 H GLN A 42 4.416 -8.668 -7.198 1.00 0.00 H new ATOM 0 HA GLN A 42 2.298 -7.274 -5.928 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.162 -10.122 -6.313 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.983 -9.797 -5.058 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.780 -8.425 -6.996 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.732 -9.470 -8.033 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.159 -9.145 -6.333 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.669 -10.837 -6.336 1.00 0.00 H new ATOM 524 N LEU A 43 3.060 -6.899 -3.611 1.00 0.00 N ATOM 525 CA LEU A 43 3.424 -6.686 -2.215 1.00 0.00 C ATOM 526 C LEU A 43 2.254 -7.009 -1.291 1.00 0.00 C ATOM 527 O LEU A 43 2.239 -6.606 -0.128 1.00 0.00 O ATOM 528 CB LEU A 43 3.875 -5.240 -2.000 1.00 0.00 C ATOM 529 CG LEU A 43 4.912 -4.707 -2.988 1.00 0.00 C ATOM 530 CD1 LEU A 43 5.126 -3.215 -2.784 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.226 -5.460 -2.840 1.00 0.00 C ATOM 0 H LEU A 43 2.457 -6.176 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 43 4.249 -7.357 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.997 -4.596 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.284 -5.154 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 43 4.537 -4.865 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.868 -2.853 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.185 -2.688 -2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.479 -3.034 -1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.953 -5.067 -3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.606 -5.333 -1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.062 -6.520 -3.036 1.00 0.00 H new ATOM 543 N ARG A 44 1.276 -7.740 -1.817 1.00 0.00 N ATOM 544 CA ARG A 44 0.102 -8.118 -1.040 1.00 0.00 C ATOM 545 C ARG A 44 0.501 -8.568 0.363 1.00 0.00 C ATOM 546 O ARG A 44 -0.185 -8.269 1.340 1.00 0.00 O ATOM 547 CB ARG A 44 -0.666 -9.236 -1.747 1.00 0.00 C ATOM 548 CG ARG A 44 0.162 -10.490 -1.980 1.00 0.00 C ATOM 549 CD ARG A 44 -0.722 -11.700 -2.239 1.00 0.00 C ATOM 550 NE ARG A 44 0.011 -12.784 -2.888 1.00 0.00 N ATOM 551 CZ ARG A 44 -0.310 -14.067 -2.762 1.00 0.00 C ATOM 552 NH1 ARG A 44 -1.346 -14.424 -2.016 1.00 0.00 N ATOM 553 NH2 ARG A 44 0.406 -14.995 -3.384 1.00 0.00 N ATOM 0 H ARG A 44 1.274 -8.082 -2.778 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.542 -7.243 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.543 -9.495 -1.153 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.028 -8.866 -2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.827 -10.336 -2.829 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.793 -10.678 -1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.135 -12.056 -1.295 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.564 -11.406 -2.865 1.00 0.00 H new ATOM 0 HE ARG A 44 0.813 -12.543 -3.470 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.899 -13.713 -1.537 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.590 -15.410 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.203 -14.723 -3.959 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.159 -15.980 -3.287 1.00 0.00 H new ATOM 567 N GLY A 45 1.614 -9.289 0.454 1.00 0.00 N ATOM 568 CA GLY A 45 2.084 -9.769 1.740 1.00 0.00 C ATOM 569 C GLY A 45 3.577 -10.033 1.750 1.00 0.00 C ATOM 570 O GLY A 45 4.014 -11.164 1.536 1.00 0.00 O ATOM 0 H GLY A 45 2.199 -9.549 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.843 -9.035 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.554 -10.686 1.998 1.00 0.00 H new ATOM 574 N GLN A 46 4.360 -8.988 1.997 1.00 0.00 N ATOM 575 CA GLN A 46 5.812 -9.113 2.032 1.00 0.00 C ATOM 576 C GLN A 46 6.452 -7.861 2.622 1.00 0.00 C ATOM 577 O GLN A 46 5.765 -6.890 2.939 1.00 0.00 O ATOM 578 CB GLN A 46 6.356 -9.364 0.624 1.00 0.00 C ATOM 579 CG GLN A 46 6.420 -8.112 -0.236 1.00 0.00 C ATOM 580 CD GLN A 46 7.096 -8.355 -1.571 1.00 0.00 C ATOM 581 OE1 GLN A 46 8.098 -7.717 -1.897 1.00 0.00 O ATOM 582 NE2 GLN A 46 6.551 -9.280 -2.351 1.00 0.00 N ATOM 0 H GLN A 46 4.013 -8.046 2.176 1.00 0.00 H new ATOM 0 HA GLN A 46 6.064 -9.961 2.668 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.355 -9.793 0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.728 -10.104 0.128 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.409 -7.741 -0.407 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.959 -7.333 0.303 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.721 -9.784 -2.040 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.963 -9.487 -3.261 1.00 0.00 H new ATOM 591 N HIS A 47 7.773 -7.890 2.767 1.00 0.00 N ATOM 592 CA HIS A 47 8.507 -6.757 3.319 1.00 0.00 C ATOM 593 C HIS A 47 8.765 -5.702 2.247 1.00 0.00 C ATOM 594 O HIS A 47 9.377 -5.986 1.218 1.00 0.00 O ATOM 595 CB HIS A 47 9.833 -7.225 3.920 1.00 0.00 C ATOM 596 CG HIS A 47 10.516 -8.284 3.111 1.00 0.00 C ATOM 597 ND1 HIS A 47 11.059 -8.048 1.866 1.00 0.00 N ATOM 598 CD2 HIS A 47 10.745 -9.592 3.378 1.00 0.00 C ATOM 599 CE1 HIS A 47 11.591 -9.164 1.400 1.00 0.00 C ATOM 600 NE2 HIS A 47 11.414 -10.116 2.299 1.00 0.00 N ATOM 0 H HIS A 47 8.357 -8.686 2.510 1.00 0.00 H new ATOM 0 HA HIS A 47 7.898 -6.310 4.105 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.500 -6.369 4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.652 -7.607 4.925 1.00 0.00 H new ATOM 0 HD1 HIS A 47 11.051 -7.151 1.380 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.456 -10.124 4.272 1.00 0.00 H new ATOM 0 HE1 HIS A 47 12.086 -9.279 0.447 1.00 0.00 H new ATOM 609 N PHE A 48 8.293 -4.485 2.496 1.00 0.00 N ATOM 610 CA PHE A 48 8.471 -3.389 1.552 1.00 0.00 C ATOM 611 C PHE A 48 8.899 -2.114 2.273 1.00 0.00 C ATOM 612 O PHE A 48 8.981 -2.080 3.501 1.00 0.00 O ATOM 613 CB PHE A 48 7.175 -3.139 0.778 1.00 0.00 C ATOM 614 CG PHE A 48 5.954 -3.087 1.653 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.538 -1.890 2.212 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.224 -4.235 1.915 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.416 -1.839 3.018 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.101 -4.190 2.720 1.00 0.00 C ATOM 619 CZ PHE A 48 3.696 -2.990 3.271 1.00 0.00 C ATOM 0 H PHE A 48 7.784 -4.233 3.344 1.00 0.00 H new ATOM 0 HA PHE A 48 9.257 -3.671 0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.262 -2.199 0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.047 -3.927 0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.096 -0.987 2.016 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.536 -5.176 1.486 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.103 -0.900 3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.541 -5.092 2.918 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.818 -2.952 3.899 1.00 0.00 H new ATOM 629 N TYR A 49 9.171 -1.068 1.501 1.00 0.00 N ATOM 630 CA TYR A 49 9.594 0.208 2.065 1.00 0.00 C ATOM 631 C TYR A 49 8.625 1.322 1.681 1.00 0.00 C ATOM 632 O TYR A 49 7.708 1.115 0.886 1.00 0.00 O ATOM 633 CB TYR A 49 11.005 0.558 1.588 1.00 0.00 C ATOM 634 CG TYR A 49 12.098 -0.142 2.363 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.449 -1.456 2.075 1.00 0.00 C ATOM 636 CD2 TYR A 49 12.778 0.508 3.385 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.446 -2.100 2.781 1.00 0.00 C ATOM 638 CE2 TYR A 49 13.777 -0.128 4.096 1.00 0.00 C ATOM 639 CZ TYR A 49 14.108 -1.432 3.790 1.00 0.00 C ATOM 640 OH TYR A 49 15.102 -2.070 4.497 1.00 0.00 O ATOM 0 H TYR A 49 9.106 -1.079 0.483 1.00 0.00 H new ATOM 0 HA TYR A 49 9.598 0.112 3.151 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.097 0.300 0.533 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.149 1.636 1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.933 -1.982 1.286 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.521 1.528 3.628 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.706 -3.121 2.544 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.296 0.393 4.887 1.00 0.00 H new ATOM 0 HH TYR A 49 15.467 -1.460 5.171 1.00 0.00 H new ATOM 650 N ALA A 50 8.835 2.504 2.251 1.00 0.00 N ATOM 651 CA ALA A 50 7.983 3.652 1.967 1.00 0.00 C ATOM 652 C ALA A 50 8.815 4.904 1.715 1.00 0.00 C ATOM 653 O ALA A 50 9.439 5.442 2.631 1.00 0.00 O ATOM 654 CB ALA A 50 7.011 3.883 3.115 1.00 0.00 C ATOM 0 H ALA A 50 9.588 2.692 2.913 1.00 0.00 H new ATOM 0 HA ALA A 50 7.415 3.438 1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.380 4.743 2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.386 3.000 3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.569 4.072 4.032 1.00 0.00 H new ATOM 660 N VAL A 51 8.821 5.364 0.468 1.00 0.00 N ATOM 661 CA VAL A 51 9.577 6.554 0.096 1.00 0.00 C ATOM 662 C VAL A 51 8.780 7.434 -0.861 1.00 0.00 C ATOM 663 O VAL A 51 8.391 6.997 -1.943 1.00 0.00 O ATOM 664 CB VAL A 51 10.919 6.184 -0.562 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.668 7.437 -0.989 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.763 5.345 0.386 1.00 0.00 C ATOM 0 H VAL A 51 8.311 4.931 -0.302 1.00 0.00 H new ATOM 0 HA VAL A 51 9.772 7.105 1.016 1.00 0.00 H new ATOM 0 HB VAL A 51 10.716 5.590 -1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.614 7.156 -1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.065 7.995 -1.706 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.863 8.060 -0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.708 5.092 -0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 51 11.959 5.911 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.227 4.429 0.637 1.00 0.00 H new ATOM 676 N GLU A 52 8.541 8.677 -0.454 1.00 0.00 N ATOM 677 CA GLU A 52 7.790 9.618 -1.276 1.00 0.00 C ATOM 678 C GLU A 52 6.365 9.124 -1.505 1.00 0.00 C ATOM 679 O GLU A 52 5.823 9.247 -2.603 1.00 0.00 O ATOM 680 CB GLU A 52 8.491 9.829 -2.620 1.00 0.00 C ATOM 681 CG GLU A 52 9.829 10.539 -2.504 1.00 0.00 C ATOM 682 CD GLU A 52 10.278 11.155 -3.814 1.00 0.00 C ATOM 683 OE1 GLU A 52 10.967 10.461 -4.591 1.00 0.00 O ATOM 684 OE2 GLU A 52 9.941 12.331 -4.064 1.00 0.00 O ATOM 0 H GLU A 52 8.856 9.055 0.439 1.00 0.00 H new ATOM 0 HA GLU A 52 7.745 10.569 -0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.643 8.861 -3.097 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.838 10.407 -3.274 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.758 11.319 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.584 9.830 -2.163 1.00 0.00 H new ATOM 691 N ARG A 53 5.765 8.563 -0.460 1.00 0.00 N ATOM 692 CA ARG A 53 4.403 8.048 -0.547 1.00 0.00 C ATOM 693 C ARG A 53 4.312 6.924 -1.576 1.00 0.00 C ATOM 694 O ARG A 53 3.311 6.795 -2.281 1.00 0.00 O ATOM 695 CB ARG A 53 3.433 9.171 -0.916 1.00 0.00 C ATOM 696 CG ARG A 53 3.155 10.135 0.226 1.00 0.00 C ATOM 697 CD ARG A 53 1.972 9.678 1.066 1.00 0.00 C ATOM 698 NE ARG A 53 1.445 10.754 1.900 1.00 0.00 N ATOM 699 CZ ARG A 53 0.687 10.549 2.972 1.00 0.00 C ATOM 700 NH1 ARG A 53 0.369 9.315 3.337 1.00 0.00 N ATOM 701 NH2 ARG A 53 0.245 11.580 3.681 1.00 0.00 N ATOM 0 H ARG A 53 6.200 8.453 0.456 1.00 0.00 H new ATOM 0 HA ARG A 53 4.130 7.647 0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.840 9.728 -1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.492 8.732 -1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.040 10.218 0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.955 11.128 -0.176 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.184 9.308 0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.277 8.845 1.699 1.00 0.00 H new ATOM 0 HE ARG A 53 1.671 11.716 1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.706 8.520 2.795 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.213 9.161 4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.487 12.531 3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.337 11.421 4.504 1.00 0.00 H new ATOM 715 N ARG A 54 5.363 6.115 -1.656 1.00 0.00 N ATOM 716 CA ARG A 54 5.403 5.004 -2.599 1.00 0.00 C ATOM 717 C ARG A 54 5.774 3.704 -1.892 1.00 0.00 C ATOM 718 O ARG A 54 6.072 3.698 -0.698 1.00 0.00 O ATOM 719 CB ARG A 54 6.405 5.293 -3.718 1.00 0.00 C ATOM 720 CG ARG A 54 6.014 6.470 -4.597 1.00 0.00 C ATOM 721 CD ARG A 54 6.798 6.477 -5.900 1.00 0.00 C ATOM 722 NE ARG A 54 6.719 7.767 -6.579 1.00 0.00 N ATOM 723 CZ ARG A 54 6.905 7.923 -7.885 1.00 0.00 C ATOM 724 NH1 ARG A 54 7.178 6.874 -8.649 1.00 0.00 N ATOM 725 NH2 ARG A 54 6.817 9.130 -8.430 1.00 0.00 N ATOM 0 H ARG A 54 6.199 6.208 -1.079 1.00 0.00 H new ATOM 0 HA ARG A 54 4.409 4.891 -3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.383 5.489 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.508 4.404 -4.340 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.947 6.425 -4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.191 7.402 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.842 6.238 -5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.415 5.697 -6.558 1.00 0.00 H new ATOM 0 HE ARG A 54 6.509 8.594 -6.020 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.246 5.945 -8.234 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.320 6.997 -9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.606 9.939 -7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.960 9.248 -9.433 1.00 0.00 H new ATOM 739 N ALA A 55 5.753 2.604 -2.638 1.00 0.00 N ATOM 740 CA ALA A 55 6.088 1.298 -2.084 1.00 0.00 C ATOM 741 C ALA A 55 7.238 0.655 -2.851 1.00 0.00 C ATOM 742 O ALA A 55 7.145 0.437 -4.059 1.00 0.00 O ATOM 743 CB ALA A 55 4.868 0.390 -2.097 1.00 0.00 C ATOM 0 H ALA A 55 5.507 2.592 -3.628 1.00 0.00 H new ATOM 0 HA ALA A 55 6.409 1.440 -1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.133 -0.582 -1.680 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.075 0.837 -1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.520 0.263 -3.122 1.00 0.00 H new ATOM 749 N TYR A 56 8.321 0.354 -2.143 1.00 0.00 N ATOM 750 CA TYR A 56 9.490 -0.261 -2.759 1.00 0.00 C ATOM 751 C TYR A 56 9.858 -1.562 -2.051 1.00 0.00 C ATOM 752 O TYR A 56 10.159 -1.570 -0.857 1.00 0.00 O ATOM 753 CB TYR A 56 10.677 0.703 -2.726 1.00 0.00 C ATOM 754 CG TYR A 56 10.468 1.948 -3.558 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.592 1.913 -4.941 1.00 0.00 C ATOM 756 CD2 TYR A 56 10.147 3.161 -2.960 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.403 3.049 -5.704 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.955 4.301 -3.715 1.00 0.00 C ATOM 759 CZ TYR A 56 10.084 4.240 -5.087 1.00 0.00 C ATOM 760 OH TYR A 56 9.894 5.374 -5.844 1.00 0.00 O ATOM 0 H TYR A 56 8.413 0.526 -1.142 1.00 0.00 H new ATOM 0 HA TYR A 56 9.244 -0.489 -3.796 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.869 0.994 -1.693 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.567 0.183 -3.082 1.00 0.00 H new ATOM 0 HD1 TYR A 56 10.840 0.982 -5.428 1.00 0.00 H new ATOM 0 HD2 TYR A 56 10.046 3.213 -1.886 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.505 3.004 -6.778 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.705 5.235 -3.234 1.00 0.00 H new ATOM 0 HH TYR A 56 9.551 5.124 -6.727 1.00 0.00 H new ATOM 770 N CYS A 57 9.831 -2.662 -2.797 1.00 0.00 N ATOM 771 CA CYS A 57 10.161 -3.969 -2.244 1.00 0.00 C ATOM 772 C CYS A 57 11.620 -4.021 -1.801 1.00 0.00 C ATOM 773 O CYS A 57 12.498 -3.460 -2.457 1.00 0.00 O ATOM 774 CB CYS A 57 9.891 -5.066 -3.276 1.00 0.00 C ATOM 775 SG CYS A 57 10.823 -4.871 -4.829 1.00 0.00 S ATOM 0 H CYS A 57 9.584 -2.673 -3.787 1.00 0.00 H new ATOM 0 HA CYS A 57 9.529 -4.136 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.137 -6.032 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.825 -5.081 -3.504 1.00 0.00 H new ATOM 0 HG CYS A 57 10.002 -4.914 -5.836 1.00 0.00 H new ATOM 780 N GLU A 58 11.871 -4.697 -0.685 1.00 0.00 N ATOM 781 CA GLU A 58 13.224 -4.821 -0.155 1.00 0.00 C ATOM 782 C GLU A 58 14.249 -4.861 -1.285 1.00 0.00 C ATOM 783 O GLU A 58 15.224 -4.110 -1.280 1.00 0.00 O ATOM 784 CB GLU A 58 13.346 -6.081 0.704 1.00 0.00 C ATOM 785 CG GLU A 58 14.734 -6.287 1.288 1.00 0.00 C ATOM 786 CD GLU A 58 14.722 -7.168 2.523 1.00 0.00 C ATOM 787 OE1 GLU A 58 14.030 -8.207 2.504 1.00 0.00 O ATOM 788 OE2 GLU A 58 15.405 -6.817 3.508 1.00 0.00 O ATOM 0 H GLU A 58 11.156 -5.167 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 58 13.426 -3.947 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.623 -6.027 1.518 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.082 -6.949 0.100 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.379 -6.735 0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.165 -5.318 1.541 1.00 0.00 H new ATOM 795 N GLY A 59 14.022 -5.745 -2.252 1.00 0.00 N ATOM 796 CA GLY A 59 14.933 -5.868 -3.374 1.00 0.00 C ATOM 797 C GLY A 59 15.238 -4.532 -4.022 1.00 0.00 C ATOM 798 O GLY A 59 16.397 -4.122 -4.103 1.00 0.00 O ATOM 0 H GLY A 59 13.223 -6.378 -2.278 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.863 -6.325 -3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.501 -6.539 -4.117 1.00 0.00 H new ATOM 802 N CYS A 60 14.197 -3.851 -4.488 1.00 0.00 N ATOM 803 CA CYS A 60 14.358 -2.554 -5.136 1.00 0.00 C ATOM 804 C CYS A 60 15.034 -1.558 -4.198 1.00 0.00 C ATOM 805 O CYS A 60 16.085 -1.003 -4.518 1.00 0.00 O ATOM 806 CB CYS A 60 12.999 -2.011 -5.581 1.00 0.00 C ATOM 807 SG CYS A 60 12.518 -2.502 -7.268 1.00 0.00 S ATOM 0 H CYS A 60 13.232 -4.176 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 60 14.992 -2.689 -6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.236 -2.355 -4.883 1.00 0.00 H new ATOM 0 HB3 CYS A 60 13.018 -0.923 -5.522 1.00 0.00 H new ATOM 0 HG CYS A 60 11.488 -3.294 -7.213 1.00 0.00 H new ATOM 812 N TYR A 61 14.424 -1.338 -3.038 1.00 0.00 N ATOM 813 CA TYR A 61 14.965 -0.408 -2.055 1.00 0.00 C ATOM 814 C TYR A 61 16.485 -0.516 -1.980 1.00 0.00 C ATOM 815 O TYR A 61 17.183 0.485 -1.822 1.00 0.00 O ATOM 816 CB TYR A 61 14.355 -0.678 -0.678 1.00 0.00 C ATOM 817 CG TYR A 61 14.864 0.250 0.402 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.224 1.454 0.669 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.985 -0.077 1.155 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.686 2.306 1.654 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.453 0.768 2.143 1.00 0.00 C ATOM 822 CZ TYR A 61 15.800 1.958 2.389 1.00 0.00 C ATOM 823 OH TYR A 61 16.264 2.802 3.371 1.00 0.00 O ATOM 0 H TYR A 61 13.555 -1.791 -2.756 1.00 0.00 H new ATOM 0 HA TYR A 61 14.706 0.603 -2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.271 -0.584 -0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.568 -1.708 -0.391 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.350 1.729 0.097 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.499 -1.007 0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.178 3.239 1.847 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.325 0.498 2.720 1.00 0.00 H new ATOM 0 HH TYR A 61 17.055 2.408 3.794 1.00 0.00 H new ATOM 833 N VAL A 62 16.990 -1.740 -2.098 1.00 0.00 N ATOM 834 CA VAL A 62 18.427 -1.981 -2.046 1.00 0.00 C ATOM 835 C VAL A 62 19.089 -1.649 -3.379 1.00 0.00 C ATOM 836 O VAL A 62 20.227 -1.184 -3.419 1.00 0.00 O ATOM 837 CB VAL A 62 18.738 -3.446 -1.683 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.238 -3.696 -1.710 1.00 0.00 C ATOM 839 CG2 VAL A 62 18.156 -3.791 -0.320 1.00 0.00 C ATOM 0 H VAL A 62 16.426 -2.579 -2.230 1.00 0.00 H new ATOM 0 HA VAL A 62 18.829 -1.328 -1.271 1.00 0.00 H new ATOM 0 HB VAL A 62 18.273 -4.093 -2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.438 -4.736 -1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.623 -3.490 -2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.729 -3.042 -0.990 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.385 -4.829 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.591 -3.138 0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 62 17.075 -3.653 -0.340 1.00 0.00 H new ATOM 849 N ALA A 63 18.366 -1.889 -4.468 1.00 0.00 N ATOM 850 CA ALA A 63 18.882 -1.613 -5.803 1.00 0.00 C ATOM 851 C ALA A 63 19.019 -0.112 -6.039 1.00 0.00 C ATOM 852 O ALA A 63 20.009 0.350 -6.607 1.00 0.00 O ATOM 853 CB ALA A 63 17.977 -2.234 -6.857 1.00 0.00 C ATOM 0 H ALA A 63 17.422 -2.274 -4.452 1.00 0.00 H new ATOM 0 HA ALA A 63 19.873 -2.059 -5.882 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.374 -2.020 -7.849 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.933 -3.313 -6.709 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.975 -1.814 -6.769 1.00 0.00 H new ATOM 859 N THR A 64 18.018 0.645 -5.599 1.00 0.00 N ATOM 860 CA THR A 64 18.026 2.093 -5.764 1.00 0.00 C ATOM 861 C THR A 64 19.294 2.706 -5.180 1.00 0.00 C ATOM 862 O THR A 64 19.881 3.618 -5.764 1.00 0.00 O ATOM 863 CB THR A 64 16.800 2.742 -5.094 1.00 0.00 C ATOM 864 OG1 THR A 64 16.808 2.467 -3.689 1.00 0.00 O ATOM 865 CG2 THR A 64 15.510 2.224 -5.711 1.00 0.00 C ATOM 0 H THR A 64 17.192 0.279 -5.126 1.00 0.00 H new ATOM 0 HA THR A 64 17.991 2.289 -6.836 1.00 0.00 H new ATOM 0 HB THR A 64 16.853 3.819 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.983 1.514 -3.543 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.658 2.696 -5.222 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.495 2.461 -6.775 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.452 1.144 -5.579 1.00 0.00 H new ATOM 873 N LEU A 65 19.712 2.199 -4.025 1.00 0.00 N ATOM 874 CA LEU A 65 20.912 2.697 -3.361 1.00 0.00 C ATOM 875 C LEU A 65 22.105 2.685 -4.312 1.00 0.00 C ATOM 876 O LEU A 65 22.789 3.695 -4.476 1.00 0.00 O ATOM 877 CB LEU A 65 21.223 1.851 -2.125 1.00 0.00 C ATOM 878 CG LEU A 65 20.153 1.841 -1.033 1.00 0.00 C ATOM 879 CD1 LEU A 65 20.379 0.681 -0.075 1.00 0.00 C ATOM 880 CD2 LEU A 65 20.146 3.163 -0.280 1.00 0.00 C ATOM 0 H LEU A 65 19.238 1.444 -3.529 1.00 0.00 H new ATOM 0 HA LEU A 65 20.726 3.726 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 65 21.396 0.824 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 65 22.155 2.210 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 65 19.180 1.711 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 65 19.608 0.690 0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 65 20.332 -0.259 -0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 65 21.359 0.780 0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 65 19.378 3.137 0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 65 21.120 3.324 0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.935 3.976 -0.974 1.00 0.00 H new ATOM 892 N GLU A 66 22.346 1.537 -4.938 1.00 0.00 N ATOM 893 CA GLU A 66 23.455 1.396 -5.874 1.00 0.00 C ATOM 894 C GLU A 66 23.669 2.685 -6.662 1.00 0.00 C ATOM 895 O GLU A 66 24.799 3.145 -6.825 1.00 0.00 O ATOM 896 CB GLU A 66 23.195 0.234 -6.835 1.00 0.00 C ATOM 897 CG GLU A 66 23.602 -1.120 -6.277 1.00 0.00 C ATOM 898 CD GLU A 66 22.708 -1.575 -5.140 1.00 0.00 C ATOM 899 OE1 GLU A 66 22.658 -0.876 -4.107 1.00 0.00 O ATOM 900 OE2 GLU A 66 22.057 -2.631 -5.285 1.00 0.00 O ATOM 0 H GLU A 66 21.788 0.692 -4.814 1.00 0.00 H new ATOM 0 HA GLU A 66 24.358 1.188 -5.300 1.00 0.00 H new ATOM 0 HB2 GLU A 66 22.134 0.211 -7.085 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.737 0.413 -7.763 1.00 0.00 H new ATOM 0 HG2 GLU A 66 23.574 -1.861 -7.076 1.00 0.00 H new ATOM 0 HG3 GLU A 66 24.633 -1.069 -5.926 1.00 0.00 H new