USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 78:sc= 0.221 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 17 GLN : amide:sc= -1.81! X(o=-1.8!,f=-1.6) USER MOD Single : A 18 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.64) USER MOD Single : A 19 MET CE :methyl 170:sc= -0.014 (180deg=-0.206) USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= -0.0491 (180deg=-0.298) USER MOD Single : A 27 THR OG1 : rot 160:sc= 0.614 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.01 K(o=-1,f=-3.9!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.307 K(o=-0.31,f=-2.9!) USER MOD Single : A 49 HIS : no HE2:sc= 0.754 K(o=0.75,f=-4.3!) USER MOD Single : A 56 LYS NZ :NH3+ -166:sc= 1.25 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.634 -0.497 0.422 1.00 3.01 N ATOM 58 CA ILE A 5 -10.424 0.300 0.180 1.00 3.23 C ATOM 59 C ILE A 5 -9.137 -0.531 0.368 1.00 52.15 C ATOM 60 O ILE A 5 -8.197 -0.420 -0.419 1.00 63.12 O ATOM 61 CB ILE A 5 -10.381 1.551 1.107 1.00 23.51 C ATOM 62 CG1 ILE A 5 -9.111 2.386 0.858 1.00 3.51 C ATOM 63 CG2 ILE A 5 -10.480 1.147 2.580 1.00 11.40 C ATOM 64 CD1 ILE A 5 -9.000 2.936 -0.548 1.00 71.14 C ATOM 0 HA ILE A 5 -10.468 0.627 -0.859 1.00 3.23 H new ATOM 0 HB ILE A 5 -11.245 2.170 0.865 1.00 23.51 H new ATOM 0 HG12 ILE A 5 -9.090 3.216 1.564 1.00 3.51 H new ATOM 0 HG13 ILE A 5 -8.237 1.769 1.066 1.00 3.51 H new ATOM 0 HG21 ILE A 5 -10.448 2.039 3.205 1.00 11.40 H new ATOM 0 HG22 ILE A 5 -11.418 0.619 2.750 1.00 11.40 H new ATOM 0 HG23 ILE A 5 -9.645 0.495 2.835 1.00 11.40 H new ATOM 0 HD11 ILE A 5 -8.079 3.512 -0.642 1.00 71.14 H new ATOM 0 HD12 ILE A 5 -8.987 2.112 -1.261 1.00 71.14 H new ATOM 0 HD13 ILE A 5 -9.854 3.581 -0.755 1.00 71.14 H new ATOM 76 N VAL A 6 -9.113 -1.380 1.394 1.00 33.40 N ATOM 77 CA VAL A 6 -7.927 -2.191 1.703 1.00 45.23 C ATOM 78 C VAL A 6 -7.574 -3.148 0.547 1.00 23.42 C ATOM 79 O VAL A 6 -6.433 -3.179 0.087 1.00 63.32 O ATOM 80 CB VAL A 6 -8.128 -2.999 3.010 1.00 1.40 C ATOM 81 CG1 VAL A 6 -6.928 -3.905 3.286 1.00 73.14 C ATOM 82 CG2 VAL A 6 -8.379 -2.059 4.189 1.00 71.43 C ATOM 0 H VAL A 6 -9.899 -1.527 2.028 1.00 33.40 H new ATOM 0 HA VAL A 6 -7.097 -1.498 1.840 1.00 45.23 H new ATOM 0 HB VAL A 6 -9.005 -3.634 2.883 1.00 1.40 H new ATOM 0 HG11 VAL A 6 -7.096 -4.460 4.209 1.00 73.14 H new ATOM 0 HG12 VAL A 6 -6.802 -4.604 2.460 1.00 73.14 H new ATOM 0 HG13 VAL A 6 -6.029 -3.297 3.387 1.00 73.14 H new ATOM 0 HG21 VAL A 6 -8.518 -2.644 5.098 1.00 71.43 H new ATOM 0 HG22 VAL A 6 -7.524 -1.394 4.313 1.00 71.43 H new ATOM 0 HG23 VAL A 6 -9.274 -1.467 3.998 1.00 71.43 H new ATOM 92 N THR A 7 -8.559 -3.917 0.080 1.00 21.44 N ATOM 93 CA THR A 7 -8.355 -4.839 -1.052 1.00 51.30 C ATOM 94 C THR A 7 -7.841 -4.097 -2.294 1.00 51.05 C ATOM 95 O THR A 7 -7.006 -4.615 -3.042 1.00 14.05 O ATOM 96 CB THR A 7 -9.660 -5.587 -1.425 1.00 11.21 C ATOM 97 OG1 THR A 7 -10.205 -6.239 -0.269 1.00 43.34 O ATOM 98 CG2 THR A 7 -9.417 -6.622 -2.519 1.00 63.42 C ATOM 0 H THR A 7 -9.505 -3.924 0.463 1.00 21.44 H new ATOM 0 HA THR A 7 -7.608 -5.563 -0.726 1.00 51.30 H new ATOM 0 HB THR A 7 -10.367 -4.847 -1.800 1.00 11.21 H new ATOM 0 HG1 THR A 7 -11.030 -6.707 -0.516 1.00 43.34 H new ATOM 0 HG21 THR A 7 -10.353 -7.128 -2.756 1.00 63.42 H new ATOM 0 HG22 THR A 7 -9.037 -6.125 -3.412 1.00 63.42 H new ATOM 0 HG23 THR A 7 -8.687 -7.354 -2.172 1.00 63.42 H new ATOM 106 N LYS A 8 -8.343 -2.882 -2.510 1.00 54.43 N ATOM 107 CA LYS A 8 -7.885 -2.047 -3.621 1.00 45.33 C ATOM 108 C LYS A 8 -6.411 -1.652 -3.433 1.00 65.13 C ATOM 109 O LYS A 8 -5.619 -1.718 -4.370 1.00 35.11 O ATOM 110 CB LYS A 8 -8.776 -0.801 -3.750 1.00 21.35 C ATOM 111 CG LYS A 8 -8.379 0.140 -4.888 1.00 12.34 C ATOM 112 CD LYS A 8 -9.445 1.205 -5.147 1.00 31.41 C ATOM 113 CE LYS A 8 -9.727 2.057 -3.912 1.00 41.55 C ATOM 114 NZ LYS A 8 -10.782 3.073 -4.165 1.00 2.21 N ATOM 0 H LYS A 8 -9.066 -2.454 -1.932 1.00 54.43 H new ATOM 0 HA LYS A 8 -7.961 -2.622 -4.544 1.00 45.33 H new ATOM 0 HB2 LYS A 8 -9.807 -1.120 -3.901 1.00 21.35 H new ATOM 0 HB3 LYS A 8 -8.747 -0.249 -2.811 1.00 21.35 H new ATOM 0 HG2 LYS A 8 -7.433 0.625 -4.645 1.00 12.34 H new ATOM 0 HG3 LYS A 8 -8.216 -0.439 -5.797 1.00 12.34 H new ATOM 0 HD2 LYS A 8 -9.120 1.850 -5.964 1.00 31.41 H new ATOM 0 HD3 LYS A 8 -10.367 0.722 -5.470 1.00 31.41 H new ATOM 0 HE2 LYS A 8 -10.035 1.412 -3.089 1.00 41.55 H new ATOM 0 HE3 LYS A 8 -8.810 2.557 -3.599 1.00 41.55 H new ATOM 0 HZ1 LYS A 8 -10.942 3.629 -3.301 1.00 2.21 H new ATOM 0 HZ2 LYS A 8 -10.478 3.705 -4.933 1.00 2.21 H new ATOM 0 HZ3 LYS A 8 -11.665 2.596 -4.438 1.00 2.21 H new ATOM 128 N ILE A 9 -6.048 -1.268 -2.209 1.00 11.24 N ATOM 129 CA ILE A 9 -4.655 -0.934 -1.875 1.00 34.51 C ATOM 130 C ILE A 9 -3.713 -2.126 -2.126 1.00 72.42 C ATOM 131 O ILE A 9 -2.636 -1.967 -2.704 1.00 41.02 O ATOM 132 CB ILE A 9 -4.530 -0.464 -0.400 1.00 25.44 C ATOM 133 CG1 ILE A 9 -5.245 0.885 -0.212 1.00 54.41 C ATOM 134 CG2 ILE A 9 -3.063 -0.369 0.024 1.00 1.11 C ATOM 135 CD1 ILE A 9 -5.217 1.405 1.210 1.00 41.14 C ATOM 0 H ILE A 9 -6.698 -1.179 -1.428 1.00 11.24 H new ATOM 0 HA ILE A 9 -4.357 -0.116 -2.530 1.00 34.51 H new ATOM 0 HB ILE A 9 -5.011 -1.204 0.240 1.00 25.44 H new ATOM 0 HG12 ILE A 9 -4.783 1.624 -0.867 1.00 54.41 H new ATOM 0 HG13 ILE A 9 -6.283 0.782 -0.530 1.00 54.41 H new ATOM 0 HG21 ILE A 9 -3.005 -0.038 1.061 1.00 1.11 H new ATOM 0 HG22 ILE A 9 -2.593 -1.348 -0.071 1.00 1.11 H new ATOM 0 HG23 ILE A 9 -2.545 0.346 -0.615 1.00 1.11 H new ATOM 0 HD11 ILE A 9 -5.742 2.359 1.259 1.00 41.14 H new ATOM 0 HD12 ILE A 9 -5.706 0.688 1.869 1.00 41.14 H new ATOM 0 HD13 ILE A 9 -4.183 1.543 1.527 1.00 41.14 H new ATOM 147 N ILE A 10 -4.128 -3.318 -1.697 1.00 32.11 N ATOM 148 CA ILE A 10 -3.362 -4.544 -1.958 1.00 11.33 C ATOM 149 C ILE A 10 -3.137 -4.736 -3.469 1.00 64.04 C ATOM 150 O ILE A 10 -2.026 -5.028 -3.919 1.00 11.23 O ATOM 151 CB ILE A 10 -4.088 -5.794 -1.388 1.00 51.44 C ATOM 152 CG1 ILE A 10 -4.323 -5.639 0.126 1.00 2.54 C ATOM 153 CG2 ILE A 10 -3.287 -7.065 -1.683 1.00 54.15 C ATOM 154 CD1 ILE A 10 -5.103 -6.783 0.747 1.00 11.55 C ATOM 0 H ILE A 10 -4.988 -3.464 -1.168 1.00 32.11 H new ATOM 0 HA ILE A 10 -2.399 -4.436 -1.459 1.00 11.33 H new ATOM 0 HB ILE A 10 -5.058 -5.881 -1.878 1.00 51.44 H new ATOM 0 HG12 ILE A 10 -3.358 -5.556 0.627 1.00 2.54 H new ATOM 0 HG13 ILE A 10 -4.858 -4.707 0.307 1.00 2.54 H new ATOM 0 HG21 ILE A 10 -3.812 -7.929 -1.276 1.00 54.15 H new ATOM 0 HG22 ILE A 10 -3.176 -7.183 -2.761 1.00 54.15 H new ATOM 0 HG23 ILE A 10 -2.302 -6.989 -1.223 1.00 54.15 H new ATOM 0 HD11 ILE A 10 -5.228 -6.601 1.814 1.00 11.55 H new ATOM 0 HD12 ILE A 10 -6.083 -6.854 0.274 1.00 11.55 H new ATOM 0 HD13 ILE A 10 -4.560 -7.716 0.599 1.00 11.55 H new ATOM 166 N SER A 11 -4.202 -4.546 -4.245 1.00 73.23 N ATOM 167 CA SER A 11 -4.133 -4.664 -5.708 1.00 12.23 C ATOM 168 C SER A 11 -3.270 -3.555 -6.333 1.00 72.52 C ATOM 169 O SER A 11 -2.659 -3.756 -7.380 1.00 34.22 O ATOM 170 CB SER A 11 -5.544 -4.651 -6.313 1.00 43.43 C ATOM 171 OG SER A 11 -6.314 -5.749 -5.835 1.00 4.03 O ATOM 0 H SER A 11 -5.128 -4.309 -3.888 1.00 73.23 H new ATOM 0 HA SER A 11 -3.657 -5.617 -5.938 1.00 12.23 H new ATOM 0 HB2 SER A 11 -6.043 -3.715 -6.061 1.00 43.43 H new ATOM 0 HB3 SER A 11 -5.478 -4.694 -7.400 1.00 43.43 H new ATOM 0 HG SER A 11 -6.627 -5.558 -4.926 1.00 4.03 H new ATOM 177 N ILE A 12 -3.216 -2.387 -5.690 1.00 5.54 N ATOM 178 CA ILE A 12 -2.325 -1.302 -6.128 1.00 10.24 C ATOM 179 C ILE A 12 -0.850 -1.720 -6.006 1.00 30.40 C ATOM 180 O ILE A 12 -0.043 -1.477 -6.907 1.00 4.32 O ATOM 181 CB ILE A 12 -2.566 -0.005 -5.309 1.00 31.13 C ATOM 182 CG1 ILE A 12 -3.971 0.556 -5.597 1.00 24.23 C ATOM 183 CG2 ILE A 12 -1.493 1.044 -5.614 1.00 21.41 C ATOM 184 CD1 ILE A 12 -4.355 1.727 -4.715 1.00 61.01 C ATOM 0 H ILE A 12 -3.775 -2.165 -4.866 1.00 5.54 H new ATOM 0 HA ILE A 12 -2.554 -1.100 -7.174 1.00 10.24 H new ATOM 0 HB ILE A 12 -2.501 -0.253 -4.250 1.00 31.13 H new ATOM 0 HG12 ILE A 12 -4.021 0.867 -6.640 1.00 24.23 H new ATOM 0 HG13 ILE A 12 -4.704 -0.240 -5.467 1.00 24.23 H new ATOM 0 HG21 ILE A 12 -1.685 1.942 -5.027 1.00 21.41 H new ATOM 0 HG22 ILE A 12 -0.511 0.646 -5.357 1.00 21.41 H new ATOM 0 HG23 ILE A 12 -1.517 1.292 -6.675 1.00 21.41 H new ATOM 0 HD11 ILE A 12 -5.357 2.067 -4.977 1.00 61.01 H new ATOM 0 HD12 ILE A 12 -4.339 1.416 -3.670 1.00 61.01 H new ATOM 0 HD13 ILE A 12 -3.646 2.541 -4.862 1.00 61.01 H new ATOM 196 N VAL A 13 -0.507 -2.353 -4.881 1.00 43.22 N ATOM 197 CA VAL A 13 0.845 -2.887 -4.668 1.00 73.31 C ATOM 198 C VAL A 13 1.219 -3.881 -5.780 1.00 31.31 C ATOM 199 O VAL A 13 2.304 -3.807 -6.363 1.00 64.40 O ATOM 200 CB VAL A 13 0.966 -3.585 -3.287 1.00 12.02 C ATOM 201 CG1 VAL A 13 2.379 -4.133 -3.067 1.00 52.42 C ATOM 202 CG2 VAL A 13 0.575 -2.623 -2.163 1.00 4.15 C ATOM 0 H VAL A 13 -1.146 -2.509 -4.102 1.00 43.22 H new ATOM 0 HA VAL A 13 1.535 -2.043 -4.693 1.00 73.31 H new ATOM 0 HB VAL A 13 0.276 -4.429 -3.273 1.00 12.02 H new ATOM 0 HG11 VAL A 13 2.434 -4.616 -2.092 1.00 52.42 H new ATOM 0 HG12 VAL A 13 2.613 -4.859 -3.846 1.00 52.42 H new ATOM 0 HG13 VAL A 13 3.097 -3.314 -3.107 1.00 52.42 H new ATOM 0 HG21 VAL A 13 0.666 -3.130 -1.202 1.00 4.15 H new ATOM 0 HG22 VAL A 13 1.235 -1.756 -2.180 1.00 4.15 H new ATOM 0 HG23 VAL A 13 -0.455 -2.297 -2.305 1.00 4.15 H new ATOM 212 N GLN A 14 0.299 -4.802 -6.078 1.00 21.51 N ATOM 213 CA GLN A 14 0.481 -5.770 -7.165 1.00 3.43 C ATOM 214 C GLN A 14 0.624 -5.057 -8.519 1.00 62.42 C ATOM 215 O GLN A 14 1.522 -5.362 -9.304 1.00 43.31 O ATOM 216 CB GLN A 14 -0.703 -6.749 -7.209 1.00 10.40 C ATOM 217 CG GLN A 14 -0.603 -7.793 -8.314 1.00 2.33 C ATOM 218 CD GLN A 14 -1.777 -8.759 -8.330 1.00 1.32 C ATOM 219 OE1 GLN A 14 -2.896 -8.414 -7.957 1.00 43.42 O ATOM 220 NE2 GLN A 14 -1.529 -9.978 -8.758 1.00 43.02 N ATOM 0 H GLN A 14 -0.585 -4.898 -5.579 1.00 21.51 H new ATOM 0 HA GLN A 14 1.398 -6.327 -6.972 1.00 3.43 H new ATOM 0 HB2 GLN A 14 -0.776 -7.258 -6.248 1.00 10.40 H new ATOM 0 HB3 GLN A 14 -1.625 -6.183 -7.341 1.00 10.40 H new ATOM 0 HG2 GLN A 14 -0.542 -7.288 -9.278 1.00 2.33 H new ATOM 0 HG3 GLN A 14 0.322 -8.357 -8.191 1.00 2.33 H new ATOM 0 HE21 GLN A 14 -0.588 -10.231 -9.060 1.00 43.02 H new ATOM 0 HE22 GLN A 14 -2.278 -10.670 -8.788 1.00 43.02 H new ATOM 229 N GLU A 15 -0.261 -4.097 -8.771 1.00 32.22 N ATOM 230 CA GLU A 15 -0.260 -3.338 -10.024 1.00 34.34 C ATOM 231 C GLU A 15 1.099 -2.662 -10.270 1.00 64.23 C ATOM 232 O GLU A 15 1.660 -2.742 -11.364 1.00 70.54 O ATOM 233 CB GLU A 15 -1.374 -2.281 -9.994 1.00 41.15 C ATOM 234 CG GLU A 15 -1.659 -1.642 -11.348 1.00 11.22 C ATOM 235 CD GLU A 15 -2.207 -2.639 -12.361 1.00 12.25 C ATOM 236 OE1 GLU A 15 -3.402 -2.981 -12.272 1.00 40.42 O ATOM 237 OE2 GLU A 15 -1.448 -3.082 -13.252 1.00 5.41 O ATOM 0 H GLU A 15 -0.996 -3.822 -8.119 1.00 32.22 H new ATOM 0 HA GLU A 15 -0.441 -4.036 -10.842 1.00 34.34 H new ATOM 0 HB2 GLU A 15 -2.289 -2.743 -9.622 1.00 41.15 H new ATOM 0 HB3 GLU A 15 -1.100 -1.499 -9.285 1.00 41.15 H new ATOM 0 HG2 GLU A 15 -2.374 -0.830 -11.219 1.00 11.22 H new ATOM 0 HG3 GLU A 15 -0.742 -1.200 -11.738 1.00 11.22 H new ATOM 244 N ARG A 16 1.633 -2.010 -9.240 1.00 72.53 N ATOM 245 CA ARG A 16 2.935 -1.340 -9.333 1.00 0.22 C ATOM 246 C ARG A 16 4.068 -2.336 -9.651 1.00 65.22 C ATOM 247 O ARG A 16 4.991 -2.012 -10.399 1.00 72.15 O ATOM 248 CB ARG A 16 3.234 -0.572 -8.036 1.00 61.42 C ATOM 249 CG ARG A 16 2.309 0.627 -7.804 1.00 24.02 C ATOM 250 CD ARG A 16 2.602 1.773 -8.775 1.00 0.22 C ATOM 251 NE ARG A 16 1.552 2.796 -8.755 1.00 42.04 N ATOM 252 CZ ARG A 16 1.773 4.088 -8.725 1.00 4.42 C ATOM 253 NH1 ARG A 16 2.974 4.559 -8.629 1.00 51.13 N ATOM 254 NH2 ARG A 16 0.778 4.911 -8.782 1.00 52.02 N ATOM 0 H ARG A 16 1.185 -1.929 -8.327 1.00 72.53 H new ATOM 0 HA ARG A 16 2.885 -0.630 -10.159 1.00 0.22 H new ATOM 0 HB2 ARG A 16 3.147 -1.255 -7.191 1.00 61.42 H new ATOM 0 HB3 ARG A 16 4.267 -0.224 -8.060 1.00 61.42 H new ATOM 0 HG2 ARG A 16 1.272 0.312 -7.917 1.00 24.02 H new ATOM 0 HG3 ARG A 16 2.424 0.981 -6.780 1.00 24.02 H new ATOM 0 HD2 ARG A 16 3.558 2.230 -8.518 1.00 0.22 H new ATOM 0 HD3 ARG A 16 2.701 1.375 -9.785 1.00 0.22 H new ATOM 0 HE ARG A 16 0.582 2.481 -8.765 1.00 42.04 H new ATOM 0 HH11 ARG A 16 3.769 3.922 -8.575 1.00 51.13 H new ATOM 0 HH12 ARG A 16 3.126 5.567 -8.607 1.00 51.13 H new ATOM 0 HH21 ARG A 16 -0.175 4.555 -8.850 1.00 52.02 H new ATOM 0 HH22 ARG A 16 0.946 5.917 -8.759 1.00 52.02 H new ATOM 268 N GLN A 17 3.989 -3.549 -9.096 1.00 44.41 N ATOM 269 CA GLN A 17 4.979 -4.595 -9.403 1.00 70.13 C ATOM 270 C GLN A 17 4.746 -5.213 -10.795 1.00 1.32 C ATOM 271 O GLN A 17 5.653 -5.804 -11.382 1.00 24.11 O ATOM 272 CB GLN A 17 4.977 -5.682 -8.321 1.00 35.21 C ATOM 273 CG GLN A 17 5.534 -5.201 -6.982 1.00 33.24 C ATOM 274 CD GLN A 17 5.716 -6.323 -5.976 1.00 45.11 C ATOM 275 OE1 GLN A 17 5.945 -7.472 -6.338 1.00 63.24 O ATOM 276 NE2 GLN A 17 5.639 -6.000 -4.700 1.00 20.11 N ATOM 0 H GLN A 17 3.261 -3.832 -8.440 1.00 44.41 H new ATOM 0 HA GLN A 17 5.960 -4.120 -9.415 1.00 70.13 H new ATOM 0 HB2 GLN A 17 3.957 -6.039 -8.176 1.00 35.21 H new ATOM 0 HB3 GLN A 17 5.566 -6.531 -8.668 1.00 35.21 H new ATOM 0 HG2 GLN A 17 6.493 -4.711 -7.149 1.00 33.24 H new ATOM 0 HG3 GLN A 17 4.862 -4.451 -6.564 1.00 33.24 H new ATOM 0 HE21 GLN A 17 5.447 -5.036 -4.429 1.00 20.11 H new ATOM 0 HE22 GLN A 17 5.771 -6.714 -3.984 1.00 20.11 H new ATOM 285 N ASN A 18 3.524 -5.089 -11.316 1.00 44.11 N ATOM 286 CA ASN A 18 3.244 -5.444 -12.715 1.00 4.42 C ATOM 287 C ASN A 18 3.897 -4.421 -13.659 1.00 13.11 C ATOM 288 O ASN A 18 4.378 -4.763 -14.744 1.00 43.42 O ATOM 289 CB ASN A 18 1.732 -5.491 -12.968 1.00 63.32 C ATOM 290 CG ASN A 18 1.029 -6.558 -12.154 1.00 44.23 C ATOM 291 OD1 ASN A 18 1.594 -7.605 -11.852 1.00 23.22 O ATOM 292 ND2 ASN A 18 -0.214 -6.308 -11.792 1.00 74.05 N ATOM 0 H ASN A 18 2.715 -4.748 -10.797 1.00 44.11 H new ATOM 0 HA ASN A 18 3.662 -6.432 -12.910 1.00 4.42 H new ATOM 0 HB2 ASN A 18 1.299 -4.519 -12.733 1.00 63.32 H new ATOM 0 HB3 ASN A 18 1.552 -5.672 -14.028 1.00 63.32 H new ATOM 0 HD21 ASN A 18 -0.734 -6.994 -11.245 1.00 74.05 H new ATOM 0 HD22 ASN A 18 -0.656 -5.428 -12.059 1.00 74.05 H new ATOM 299 N MET A 19 3.899 -3.162 -13.228 1.00 32.12 N ATOM 300 CA MET A 19 4.544 -2.068 -13.965 1.00 0.01 C ATOM 301 C MET A 19 6.076 -2.234 -13.974 1.00 61.12 C ATOM 302 O MET A 19 6.716 -2.163 -15.028 1.00 45.10 O ATOM 303 CB MET A 19 4.161 -0.722 -13.326 1.00 2.44 C ATOM 304 CG MET A 19 2.658 -0.457 -13.306 1.00 4.34 C ATOM 305 SD MET A 19 2.201 0.926 -12.235 1.00 4.44 S ATOM 306 CE MET A 19 3.125 2.264 -12.985 1.00 31.11 C ATOM 0 H MET A 19 3.455 -2.867 -12.359 1.00 32.12 H new ATOM 0 HA MET A 19 4.197 -2.093 -14.998 1.00 0.01 H new ATOM 0 HB2 MET A 19 4.539 -0.694 -12.304 1.00 2.44 H new ATOM 0 HB3 MET A 19 4.655 0.082 -13.871 1.00 2.44 H new ATOM 0 HG2 MET A 19 2.317 -0.252 -14.321 1.00 4.34 H new ATOM 0 HG3 MET A 19 2.140 -1.356 -12.971 1.00 4.34 H new ATOM 0 HE1 MET A 19 2.811 3.212 -12.549 1.00 31.11 H new ATOM 0 HE2 MET A 19 4.190 2.117 -12.804 1.00 31.11 H new ATOM 0 HE3 MET A 19 2.938 2.278 -14.059 1.00 31.11 H new ATOM 316 N ASP A 20 6.649 -2.447 -12.793 1.00 71.44 N ATOM 317 CA ASP A 20 8.089 -2.692 -12.643 1.00 22.23 C ATOM 318 C ASP A 20 8.336 -4.040 -11.945 1.00 50.12 C ATOM 319 O ASP A 20 7.969 -4.218 -10.782 1.00 32.50 O ATOM 320 CB ASP A 20 8.740 -1.554 -11.852 1.00 34.02 C ATOM 321 CG ASP A 20 8.696 -0.230 -12.590 1.00 1.22 C ATOM 322 OD1 ASP A 20 9.614 0.037 -13.397 1.00 5.34 O ATOM 323 OD2 ASP A 20 7.747 0.554 -12.376 1.00 73.21 O ATOM 0 H ASP A 20 6.134 -2.456 -11.912 1.00 71.44 H new ATOM 0 HA ASP A 20 8.540 -2.730 -13.635 1.00 22.23 H new ATOM 0 HB2 ASP A 20 8.234 -1.448 -10.893 1.00 34.02 H new ATOM 0 HB3 ASP A 20 9.777 -1.812 -11.638 1.00 34.02 H new ATOM 328 N ASP A 21 8.980 -4.965 -12.666 1.00 4.41 N ATOM 329 CA ASP A 21 9.179 -6.358 -12.218 1.00 4.40 C ATOM 330 C ASP A 21 9.524 -6.471 -10.720 1.00 13.22 C ATOM 331 O ASP A 21 8.871 -7.207 -9.970 1.00 4.24 O ATOM 332 CB ASP A 21 10.295 -7.003 -13.042 1.00 34.11 C ATOM 333 CG ASP A 21 10.064 -6.871 -14.537 1.00 21.24 C ATOM 334 OD1 ASP A 21 10.463 -5.836 -15.115 1.00 22.05 O ATOM 335 OD2 ASP A 21 9.488 -7.796 -15.143 1.00 61.20 O ATOM 0 H ASP A 21 9.382 -4.772 -13.583 1.00 4.41 H new ATOM 0 HA ASP A 21 8.232 -6.877 -12.368 1.00 4.40 H new ATOM 0 HB2 ASP A 21 11.247 -6.541 -12.783 1.00 34.11 H new ATOM 0 HB3 ASP A 21 10.371 -8.059 -12.781 1.00 34.11 H new ATOM 340 N GLY A 22 10.549 -5.742 -10.288 1.00 53.54 N ATOM 341 CA GLY A 22 11.003 -5.822 -8.903 1.00 14.44 C ATOM 342 C GLY A 22 10.969 -4.479 -8.186 1.00 41.50 C ATOM 343 O GLY A 22 11.979 -4.036 -7.634 1.00 45.31 O ATOM 0 H GLY A 22 11.078 -5.094 -10.872 1.00 53.54 H new ATOM 0 HA2 GLY A 22 10.377 -6.532 -8.362 1.00 14.44 H new ATOM 0 HA3 GLY A 22 12.020 -6.213 -8.882 1.00 14.44 H new ATOM 347 N ALA A 23 9.814 -3.821 -8.198 1.00 52.31 N ATOM 348 CA ALA A 23 9.660 -2.522 -7.536 1.00 33.44 C ATOM 349 C ALA A 23 8.942 -2.637 -6.184 1.00 62.05 C ATOM 350 O ALA A 23 7.746 -2.934 -6.125 1.00 13.12 O ATOM 351 CB ALA A 23 8.906 -1.560 -8.443 1.00 32.25 C ATOM 0 H ALA A 23 8.970 -4.162 -8.657 1.00 52.31 H new ATOM 0 HA ALA A 23 10.661 -2.138 -7.341 1.00 33.44 H new ATOM 0 HB1 ALA A 23 8.797 -0.598 -7.942 1.00 32.25 H new ATOM 0 HB2 ALA A 23 9.461 -1.425 -9.371 1.00 32.25 H new ATOM 0 HB3 ALA A 23 7.920 -1.967 -8.666 1.00 32.25 H new ATOM 357 N PRO A 24 9.662 -2.420 -5.068 1.00 64.42 N ATOM 358 CA PRO A 24 9.035 -2.296 -3.748 1.00 44.54 C ATOM 359 C PRO A 24 8.236 -0.983 -3.644 1.00 31.45 C ATOM 360 O PRO A 24 8.784 0.109 -3.817 1.00 51.52 O ATOM 361 CB PRO A 24 10.231 -2.315 -2.787 1.00 72.41 C ATOM 362 CG PRO A 24 11.376 -1.808 -3.597 1.00 21.12 C ATOM 363 CD PRO A 24 11.132 -2.291 -5.002 1.00 62.05 C ATOM 0 HA PRO A 24 8.315 -3.086 -3.532 1.00 44.54 H new ATOM 0 HB2 PRO A 24 10.050 -1.683 -1.918 1.00 72.41 H new ATOM 0 HB3 PRO A 24 10.424 -3.321 -2.415 1.00 72.41 H new ATOM 0 HG2 PRO A 24 11.428 -0.720 -3.561 1.00 21.12 H new ATOM 0 HG3 PRO A 24 12.324 -2.185 -3.213 1.00 21.12 H new ATOM 0 HD2 PRO A 24 11.507 -1.583 -5.741 1.00 62.05 H new ATOM 0 HD3 PRO A 24 11.628 -3.243 -5.192 1.00 62.05 H new ATOM 371 N VAL A 25 6.946 -1.091 -3.354 1.00 1.33 N ATOM 372 CA VAL A 25 6.030 0.046 -3.486 1.00 43.13 C ATOM 373 C VAL A 25 6.129 1.018 -2.299 1.00 71.34 C ATOM 374 O VAL A 25 6.293 0.605 -1.152 1.00 2.25 O ATOM 375 CB VAL A 25 4.569 -0.447 -3.631 1.00 2.45 C ATOM 376 CG1 VAL A 25 3.631 0.713 -3.956 1.00 35.42 C ATOM 377 CG2 VAL A 25 4.471 -1.541 -4.693 1.00 23.22 C ATOM 0 H VAL A 25 6.506 -1.951 -3.026 1.00 1.33 H new ATOM 0 HA VAL A 25 6.327 0.586 -4.385 1.00 43.13 H new ATOM 0 HB VAL A 25 4.258 -0.871 -2.676 1.00 2.45 H new ATOM 0 HG11 VAL A 25 2.611 0.340 -4.053 1.00 35.42 H new ATOM 0 HG12 VAL A 25 3.673 1.451 -3.155 1.00 35.42 H new ATOM 0 HG13 VAL A 25 3.938 1.177 -4.893 1.00 35.42 H new ATOM 0 HG21 VAL A 25 3.436 -1.873 -4.779 1.00 23.22 H new ATOM 0 HG22 VAL A 25 4.807 -1.148 -5.653 1.00 23.22 H new ATOM 0 HG23 VAL A 25 5.100 -2.384 -4.406 1.00 23.22 H new ATOM 387 N LYS A 26 6.038 2.315 -2.593 1.00 63.31 N ATOM 388 CA LYS A 26 6.114 3.355 -1.562 1.00 50.34 C ATOM 389 C LYS A 26 4.712 3.814 -1.145 1.00 42.12 C ATOM 390 O LYS A 26 3.771 3.781 -1.941 1.00 62.12 O ATOM 391 CB LYS A 26 6.906 4.580 -2.060 1.00 45.54 C ATOM 392 CG LYS A 26 8.333 4.288 -2.531 1.00 71.22 C ATOM 393 CD LYS A 26 8.367 3.535 -3.862 1.00 44.52 C ATOM 394 CE LYS A 26 9.761 3.542 -4.481 1.00 35.44 C ATOM 395 NZ LYS A 26 10.180 4.911 -4.899 1.00 51.24 N ATOM 0 H LYS A 26 5.911 2.673 -3.540 1.00 63.31 H new ATOM 0 HA LYS A 26 6.628 2.918 -0.706 1.00 50.34 H new ATOM 0 HB2 LYS A 26 6.356 5.038 -2.882 1.00 45.54 H new ATOM 0 HB3 LYS A 26 6.949 5.315 -1.257 1.00 45.54 H new ATOM 0 HG2 LYS A 26 8.878 5.227 -2.634 1.00 71.22 H new ATOM 0 HG3 LYS A 26 8.850 3.701 -1.772 1.00 71.22 H new ATOM 0 HD2 LYS A 26 8.044 2.506 -3.706 1.00 44.52 H new ATOM 0 HD3 LYS A 26 7.659 3.990 -4.555 1.00 44.52 H new ATOM 0 HE2 LYS A 26 10.479 3.147 -3.762 1.00 35.44 H new ATOM 0 HE3 LYS A 26 9.777 2.878 -5.345 1.00 35.44 H new ATOM 0 HZ1 LYS A 26 10.958 4.841 -5.585 1.00 51.24 H new ATOM 0 HZ2 LYS A 26 9.375 5.402 -5.337 1.00 51.24 H new ATOM 0 HZ3 LYS A 26 10.500 5.446 -4.066 1.00 51.24 H new ATOM 409 N THR A 27 4.586 4.258 0.104 1.00 51.45 N ATOM 410 CA THR A 27 3.322 4.811 0.612 1.00 31.23 C ATOM 411 C THR A 27 2.790 5.932 -0.298 1.00 50.45 C ATOM 412 O THR A 27 1.585 6.048 -0.523 1.00 53.13 O ATOM 413 CB THR A 27 3.495 5.367 2.051 1.00 62.40 C ATOM 414 OG1 THR A 27 4.040 4.354 2.910 1.00 53.34 O ATOM 415 CG2 THR A 27 2.168 5.862 2.622 1.00 30.03 C ATOM 0 H THR A 27 5.343 4.248 0.788 1.00 51.45 H new ATOM 0 HA THR A 27 2.602 3.993 0.623 1.00 31.23 H new ATOM 0 HB THR A 27 4.181 6.212 1.999 1.00 62.40 H new ATOM 0 HG1 THR A 27 4.440 4.775 3.699 1.00 53.34 H new ATOM 0 HG21 THR A 27 2.326 6.244 3.630 1.00 30.03 H new ATOM 0 HG22 THR A 27 1.774 6.658 1.990 1.00 30.03 H new ATOM 0 HG23 THR A 27 1.456 5.038 2.654 1.00 30.03 H new ATOM 423 N ARG A 28 3.707 6.743 -0.837 1.00 40.01 N ATOM 424 CA ARG A 28 3.338 7.864 -1.716 1.00 13.33 C ATOM 425 C ARG A 28 2.677 7.381 -3.021 1.00 61.12 C ATOM 426 O ARG A 28 1.665 7.939 -3.453 1.00 54.25 O ATOM 427 CB ARG A 28 4.570 8.726 -2.037 1.00 63.35 C ATOM 428 CG ARG A 28 5.272 9.275 -0.796 1.00 74.14 C ATOM 429 CD ARG A 28 6.384 10.260 -1.149 1.00 51.55 C ATOM 430 NE ARG A 28 7.436 9.658 -1.967 1.00 14.32 N ATOM 431 CZ ARG A 28 8.516 10.286 -2.351 1.00 24.42 C ATOM 432 NH1 ARG A 28 8.753 11.498 -1.960 1.00 54.35 N ATOM 433 NH2 ARG A 28 9.376 9.686 -3.109 1.00 33.23 N ATOM 0 H ARG A 28 4.710 6.646 -0.681 1.00 40.01 H new ATOM 0 HA ARG A 28 2.607 8.468 -1.178 1.00 13.33 H new ATOM 0 HB2 ARG A 28 5.279 8.131 -2.612 1.00 63.35 H new ATOM 0 HB3 ARG A 28 4.265 9.559 -2.670 1.00 63.35 H new ATOM 0 HG2 ARG A 28 4.541 9.769 -0.156 1.00 74.14 H new ATOM 0 HG3 ARG A 28 5.690 8.448 -0.222 1.00 74.14 H new ATOM 0 HD2 ARG A 28 5.956 11.108 -1.683 1.00 51.55 H new ATOM 0 HD3 ARG A 28 6.823 10.650 -0.231 1.00 51.55 H new ATOM 0 HE ARG A 28 7.320 8.687 -2.256 1.00 14.32 H new ATOM 0 HH11 ARG A 28 8.093 11.974 -1.345 1.00 54.35 H new ATOM 0 HH12 ARG A 28 9.600 11.977 -2.267 1.00 54.35 H new ATOM 0 HH21 ARG A 28 9.211 8.724 -3.406 1.00 33.23 H new ATOM 0 HH22 ARG A 28 10.219 10.175 -3.410 1.00 33.23 H new ATOM 447 N ASP A 29 3.252 6.342 -3.639 1.00 21.10 N ATOM 448 CA ASP A 29 2.706 5.767 -4.882 1.00 32.33 C ATOM 449 C ASP A 29 1.291 5.201 -4.669 1.00 24.42 C ATOM 450 O ASP A 29 0.406 5.369 -5.512 1.00 32.12 O ATOM 451 CB ASP A 29 3.633 4.664 -5.410 1.00 74.41 C ATOM 452 CG ASP A 29 4.981 5.203 -5.857 1.00 45.10 C ATOM 453 OD1 ASP A 29 5.807 5.539 -4.986 1.00 52.32 O ATOM 454 OD2 ASP A 29 5.221 5.294 -7.080 1.00 14.41 O ATOM 0 H ASP A 29 4.096 5.880 -3.301 1.00 21.10 H new ATOM 0 HA ASP A 29 2.643 6.570 -5.617 1.00 32.33 H new ATOM 0 HB2 ASP A 29 3.784 3.917 -4.631 1.00 74.41 H new ATOM 0 HB3 ASP A 29 3.151 4.159 -6.247 1.00 74.41 H new ATOM 459 N ILE A 30 1.084 4.529 -3.540 1.00 41.15 N ATOM 460 CA ILE A 30 -0.232 3.972 -3.204 1.00 21.14 C ATOM 461 C ILE A 30 -1.262 5.089 -2.976 1.00 12.22 C ATOM 462 O ILE A 30 -2.395 5.005 -3.449 1.00 31.14 O ATOM 463 CB ILE A 30 -0.160 3.058 -1.956 1.00 21.02 C ATOM 464 CG1 ILE A 30 0.877 1.947 -2.183 1.00 13.22 C ATOM 465 CG2 ILE A 30 -1.536 2.459 -1.651 1.00 41.42 C ATOM 466 CD1 ILE A 30 1.065 1.019 -1.003 1.00 61.40 C ATOM 0 H ILE A 30 1.806 4.355 -2.841 1.00 41.15 H new ATOM 0 HA ILE A 30 -0.551 3.368 -4.053 1.00 21.14 H new ATOM 0 HB ILE A 30 0.148 3.654 -1.097 1.00 21.02 H new ATOM 0 HG12 ILE A 30 0.577 1.358 -3.049 1.00 13.22 H new ATOM 0 HG13 ILE A 30 1.836 2.405 -2.426 1.00 13.22 H new ATOM 0 HG21 ILE A 30 -1.467 1.819 -0.771 1.00 41.42 H new ATOM 0 HG22 ILE A 30 -2.248 3.262 -1.461 1.00 41.42 H new ATOM 0 HG23 ILE A 30 -1.873 1.869 -2.503 1.00 41.42 H new ATOM 0 HD11 ILE A 30 1.813 0.266 -1.248 1.00 61.40 H new ATOM 0 HD12 ILE A 30 1.398 1.593 -0.138 1.00 61.40 H new ATOM 0 HD13 ILE A 30 0.119 0.529 -0.771 1.00 61.40 H new ATOM 478 N ALA A 31 -0.858 6.135 -2.256 1.00 32.32 N ATOM 479 CA ALA A 31 -1.703 7.322 -2.068 1.00 13.44 C ATOM 480 C ALA A 31 -2.028 7.984 -3.419 1.00 21.13 C ATOM 481 O ALA A 31 -3.140 8.465 -3.643 1.00 14.13 O ATOM 482 CB ALA A 31 -1.012 8.313 -1.131 1.00 30.32 C ATOM 0 H ALA A 31 0.049 6.188 -1.792 1.00 32.32 H new ATOM 0 HA ALA A 31 -2.644 7.010 -1.615 1.00 13.44 H new ATOM 0 HB1 ALA A 31 -1.646 9.190 -0.997 1.00 30.32 H new ATOM 0 HB2 ALA A 31 -0.839 7.840 -0.164 1.00 30.32 H new ATOM 0 HB3 ALA A 31 -0.058 8.617 -1.562 1.00 30.32 H new ATOM 488 N ASP A 32 -1.042 7.981 -4.315 1.00 14.03 N ATOM 489 CA ASP A 32 -1.201 8.497 -5.679 1.00 13.43 C ATOM 490 C ASP A 32 -2.275 7.715 -6.463 1.00 73.01 C ATOM 491 O ASP A 32 -3.155 8.306 -7.094 1.00 70.53 O ATOM 492 CB ASP A 32 0.155 8.429 -6.401 1.00 4.21 C ATOM 493 CG ASP A 32 0.042 8.620 -7.904 1.00 72.03 C ATOM 494 OD1 ASP A 32 -0.220 9.756 -8.345 1.00 35.03 O ATOM 495 OD2 ASP A 32 0.214 7.629 -8.649 1.00 44.02 O ATOM 0 H ASP A 32 -0.108 7.621 -4.118 1.00 14.03 H new ATOM 0 HA ASP A 32 -1.538 9.532 -5.624 1.00 13.43 H new ATOM 0 HB2 ASP A 32 0.816 9.194 -5.993 1.00 4.21 H new ATOM 0 HB3 ASP A 32 0.620 7.464 -6.198 1.00 4.21 H new ATOM 500 N ALA A 33 -2.192 6.386 -6.419 1.00 61.51 N ATOM 501 CA ALA A 33 -3.155 5.526 -7.120 1.00 3.24 C ATOM 502 C ALA A 33 -4.554 5.587 -6.482 1.00 31.53 C ATOM 503 O ALA A 33 -5.551 5.806 -7.169 1.00 62.40 O ATOM 504 CB ALA A 33 -2.646 4.092 -7.141 1.00 44.10 C ATOM 0 H ALA A 33 -1.470 5.878 -5.907 1.00 61.51 H new ATOM 0 HA ALA A 33 -3.249 5.895 -8.141 1.00 3.24 H new ATOM 0 HB1 ALA A 33 -3.364 3.459 -7.662 1.00 44.10 H new ATOM 0 HB2 ALA A 33 -1.687 4.054 -7.657 1.00 44.10 H new ATOM 0 HB3 ALA A 33 -2.522 3.735 -6.119 1.00 44.10 H new ATOM 510 N ALA A 34 -4.615 5.406 -5.165 1.00 3.02 N ATOM 511 CA ALA A 34 -5.890 5.390 -4.434 1.00 2.04 C ATOM 512 C ALA A 34 -6.516 6.790 -4.307 1.00 74.11 C ATOM 513 O ALA A 34 -7.715 6.920 -4.051 1.00 5.32 O ATOM 514 CB ALA A 34 -5.686 4.780 -3.051 1.00 21.14 C ATOM 0 H ALA A 34 -3.795 5.267 -4.575 1.00 3.02 H new ATOM 0 HA ALA A 34 -6.586 4.780 -5.010 1.00 2.04 H new ATOM 0 HB1 ALA A 34 -6.634 4.771 -2.514 1.00 21.14 H new ATOM 0 HB2 ALA A 34 -5.318 3.759 -3.154 1.00 21.14 H new ATOM 0 HB3 ALA A 34 -4.960 5.373 -2.495 1.00 21.14 H new ATOM 520 N GLY A 35 -5.704 7.833 -4.478 1.00 0.53 N ATOM 521 CA GLY A 35 -6.194 9.203 -4.342 1.00 53.25 C ATOM 522 C GLY A 35 -6.460 9.591 -2.891 1.00 63.42 C ATOM 523 O GLY A 35 -7.439 10.276 -2.585 1.00 43.22 O ATOM 0 H GLY A 35 -4.713 7.757 -4.709 1.00 0.53 H new ATOM 0 HA2 GLY A 35 -5.464 9.890 -4.770 1.00 53.25 H new ATOM 0 HA3 GLY A 35 -7.112 9.315 -4.918 1.00 53.25 H new ATOM 527 N LEU A 36 -5.574 9.160 -1.994 1.00 43.22 N ATOM 528 CA LEU A 36 -5.722 9.413 -0.554 1.00 13.33 C ATOM 529 C LEU A 36 -4.503 10.162 0.008 1.00 62.45 C ATOM 530 O LEU A 36 -3.525 10.397 -0.702 1.00 34.11 O ATOM 531 CB LEU A 36 -5.907 8.086 0.200 1.00 65.45 C ATOM 532 CG LEU A 36 -7.104 7.226 -0.247 1.00 33.45 C ATOM 533 CD1 LEU A 36 -7.159 5.924 0.550 1.00 1.31 C ATOM 534 CD2 LEU A 36 -8.417 7.998 -0.107 1.00 3.53 C ATOM 0 H LEU A 36 -4.738 8.629 -2.238 1.00 43.22 H new ATOM 0 HA LEU A 36 -6.604 10.038 -0.413 1.00 13.33 H new ATOM 0 HB2 LEU A 36 -4.997 7.496 0.088 1.00 65.45 H new ATOM 0 HB3 LEU A 36 -6.017 8.305 1.262 1.00 65.45 H new ATOM 0 HG LEU A 36 -6.967 6.980 -1.300 1.00 33.45 H new ATOM 0 HD11 LEU A 36 -8.011 5.331 0.219 1.00 1.31 H new ATOM 0 HD12 LEU A 36 -6.240 5.360 0.389 1.00 1.31 H new ATOM 0 HD13 LEU A 36 -7.265 6.151 1.611 1.00 1.31 H new ATOM 0 HD21 LEU A 36 -9.246 7.368 -0.429 1.00 3.53 H new ATOM 0 HD22 LEU A 36 -8.562 8.283 0.935 1.00 3.53 H new ATOM 0 HD23 LEU A 36 -8.380 8.894 -0.727 1.00 3.53 H new ATOM 546 N SER A 37 -4.563 10.535 1.285 1.00 70.12 N ATOM 547 CA SER A 37 -3.437 11.219 1.941 1.00 54.00 C ATOM 548 C SER A 37 -2.412 10.211 2.477 1.00 21.20 C ATOM 549 O SER A 37 -2.756 9.067 2.791 1.00 50.34 O ATOM 550 CB SER A 37 -3.933 12.115 3.087 1.00 45.01 C ATOM 551 OG SER A 37 -2.859 12.829 3.685 1.00 44.03 O ATOM 0 H SER A 37 -5.371 10.379 1.887 1.00 70.12 H new ATOM 0 HA SER A 37 -2.952 11.842 1.190 1.00 54.00 H new ATOM 0 HB2 SER A 37 -4.674 12.819 2.707 1.00 45.01 H new ATOM 0 HB3 SER A 37 -4.431 11.504 3.840 1.00 45.01 H new ATOM 0 HG SER A 37 -3.204 13.392 4.409 1.00 44.03 H new ATOM 557 N ILE A 38 -1.159 10.649 2.589 1.00 33.45 N ATOM 558 CA ILE A 38 -0.047 9.772 2.988 1.00 33.33 C ATOM 559 C ILE A 38 -0.315 9.025 4.308 1.00 12.33 C ATOM 560 O ILE A 38 -0.151 7.808 4.374 1.00 0.43 O ATOM 561 CB ILE A 38 1.282 10.565 3.114 1.00 65.20 C ATOM 562 CG1 ILE A 38 1.648 11.234 1.777 1.00 23.21 C ATOM 563 CG2 ILE A 38 2.419 9.653 3.586 1.00 3.50 C ATOM 564 CD1 ILE A 38 1.854 10.256 0.637 1.00 5.11 C ATOM 0 H ILE A 38 -0.882 11.614 2.408 1.00 33.45 H new ATOM 0 HA ILE A 38 0.041 9.031 2.193 1.00 33.33 H new ATOM 0 HB ILE A 38 1.138 11.346 3.861 1.00 65.20 H new ATOM 0 HG12 ILE A 38 0.858 11.934 1.504 1.00 23.21 H new ATOM 0 HG13 ILE A 38 2.559 11.818 1.911 1.00 23.21 H new ATOM 0 HG21 ILE A 38 3.340 10.231 3.667 1.00 3.50 H new ATOM 0 HG22 ILE A 38 2.168 9.233 4.560 1.00 3.50 H new ATOM 0 HG23 ILE A 38 2.560 8.845 2.868 1.00 3.50 H new ATOM 0 HD11 ILE A 38 2.109 10.803 -0.270 1.00 5.11 H new ATOM 0 HD12 ILE A 38 2.664 9.571 0.887 1.00 5.11 H new ATOM 0 HD13 ILE A 38 0.937 9.689 0.474 1.00 5.11 H new ATOM 576 N TYR A 39 -0.727 9.745 5.354 1.00 63.51 N ATOM 577 CA TYR A 39 -0.919 9.132 6.677 1.00 54.31 C ATOM 578 C TYR A 39 -2.079 8.124 6.675 1.00 1.03 C ATOM 579 O TYR A 39 -1.963 7.031 7.231 1.00 24.14 O ATOM 580 CB TYR A 39 -1.156 10.197 7.757 1.00 54.23 C ATOM 581 CG TYR A 39 -1.134 9.624 9.163 1.00 54.45 C ATOM 582 CD1 TYR A 39 0.064 9.226 9.744 1.00 4.24 C ATOM 583 CD2 TYR A 39 -2.305 9.463 9.901 1.00 51.14 C ATOM 584 CE1 TYR A 39 0.099 8.683 11.012 1.00 54.23 C ATOM 585 CE2 TYR A 39 -2.275 8.924 11.174 1.00 13.31 C ATOM 586 CZ TYR A 39 -1.070 8.536 11.725 1.00 25.22 C ATOM 587 OH TYR A 39 -1.036 7.986 12.987 1.00 10.53 O ATOM 0 H TYR A 39 -0.933 10.743 5.316 1.00 63.51 H new ATOM 0 HA TYR A 39 0.001 8.595 6.910 1.00 54.31 H new ATOM 0 HB2 TYR A 39 -0.392 10.970 7.673 1.00 54.23 H new ATOM 0 HB3 TYR A 39 -2.118 10.679 7.581 1.00 54.23 H new ATOM 0 HD1 TYR A 39 0.985 9.344 9.193 1.00 4.24 H new ATOM 0 HD2 TYR A 39 -3.250 9.764 9.472 1.00 51.14 H new ATOM 0 HE1 TYR A 39 1.040 8.374 11.444 1.00 54.23 H new ATOM 0 HE2 TYR A 39 -3.190 8.807 11.735 1.00 13.31 H new ATOM 0 HH TYR A 39 -1.944 7.954 13.354 1.00 10.53 H new ATOM 597 N GLN A 40 -3.197 8.502 6.062 1.00 2.14 N ATOM 598 CA GLN A 40 -4.347 7.601 5.909 1.00 62.42 C ATOM 599 C GLN A 40 -3.915 6.249 5.309 1.00 62.40 C ATOM 600 O GLN A 40 -4.150 5.183 5.894 1.00 75.11 O ATOM 601 CB GLN A 40 -5.404 8.268 5.016 1.00 11.40 C ATOM 602 CG GLN A 40 -6.655 7.429 4.794 1.00 14.21 C ATOM 603 CD GLN A 40 -7.661 8.111 3.881 1.00 24.43 C ATOM 604 OE1 GLN A 40 -7.292 8.890 3.007 1.00 2.44 O ATOM 605 NE2 GLN A 40 -8.932 7.828 4.070 1.00 24.30 N ATOM 0 H GLN A 40 -3.336 9.429 5.660 1.00 2.14 H new ATOM 0 HA GLN A 40 -4.773 7.408 6.893 1.00 62.42 H new ATOM 0 HB2 GLN A 40 -5.693 9.219 5.463 1.00 11.40 H new ATOM 0 HB3 GLN A 40 -4.956 8.494 4.049 1.00 11.40 H new ATOM 0 HG2 GLN A 40 -6.372 6.468 4.364 1.00 14.21 H new ATOM 0 HG3 GLN A 40 -7.125 7.222 5.756 1.00 14.21 H new ATOM 0 HE21 GLN A 40 -9.205 7.176 4.805 1.00 24.30 H new ATOM 0 HE22 GLN A 40 -9.644 8.260 3.481 1.00 24.30 H new ATOM 614 N VAL A 41 -3.265 6.305 4.150 1.00 70.12 N ATOM 615 CA VAL A 41 -2.723 5.105 3.508 1.00 62.44 C ATOM 616 C VAL A 41 -1.675 4.427 4.406 1.00 51.21 C ATOM 617 O VAL A 41 -1.632 3.201 4.511 1.00 71.30 O ATOM 618 CB VAL A 41 -2.086 5.444 2.136 1.00 12.20 C ATOM 619 CG1 VAL A 41 -1.501 4.195 1.480 1.00 21.21 C ATOM 620 CG2 VAL A 41 -3.110 6.105 1.217 1.00 60.43 C ATOM 0 H VAL A 41 -3.099 7.169 3.633 1.00 70.12 H new ATOM 0 HA VAL A 41 -3.554 4.418 3.350 1.00 62.44 H new ATOM 0 HB VAL A 41 -1.271 6.148 2.307 1.00 12.20 H new ATOM 0 HG11 VAL A 41 -1.061 4.461 0.519 1.00 21.21 H new ATOM 0 HG12 VAL A 41 -0.733 3.771 2.126 1.00 21.21 H new ATOM 0 HG13 VAL A 41 -2.292 3.461 1.326 1.00 21.21 H new ATOM 0 HG21 VAL A 41 -2.644 6.335 0.259 1.00 60.43 H new ATOM 0 HG22 VAL A 41 -3.948 5.427 1.059 1.00 60.43 H new ATOM 0 HG23 VAL A 41 -3.470 7.026 1.676 1.00 60.43 H new ATOM 630 N ARG A 42 -0.845 5.241 5.063 1.00 34.33 N ATOM 631 CA ARG A 42 0.195 4.747 5.977 1.00 3.01 C ATOM 632 C ARG A 42 -0.412 3.813 7.036 1.00 13.41 C ATOM 633 O ARG A 42 0.163 2.772 7.371 1.00 33.00 O ATOM 634 CB ARG A 42 0.890 5.933 6.671 1.00 52.23 C ATOM 635 CG ARG A 42 2.271 5.617 7.240 1.00 14.33 C ATOM 636 CD ARG A 42 3.339 5.567 6.147 1.00 25.01 C ATOM 637 NE ARG A 42 4.670 5.306 6.690 1.00 11.44 N ATOM 638 CZ ARG A 42 5.592 6.217 6.856 1.00 53.15 C ATOM 639 NH1 ARG A 42 5.364 7.464 6.587 1.00 54.04 N ATOM 640 NH2 ARG A 42 6.750 5.873 7.310 1.00 13.14 N ATOM 0 H ARG A 42 -0.872 6.257 4.979 1.00 34.33 H new ATOM 0 HA ARG A 42 0.927 4.187 5.395 1.00 3.01 H new ATOM 0 HB2 ARG A 42 0.985 6.750 5.956 1.00 52.23 H new ATOM 0 HB3 ARG A 42 0.251 6.289 7.479 1.00 52.23 H new ATOM 0 HG2 ARG A 42 2.541 6.372 7.978 1.00 14.33 H new ATOM 0 HG3 ARG A 42 2.239 4.660 7.761 1.00 14.33 H new ATOM 0 HD2 ARG A 42 3.083 4.790 5.426 1.00 25.01 H new ATOM 0 HD3 ARG A 42 3.348 6.513 5.606 1.00 25.01 H new ATOM 0 HE ARG A 42 4.895 4.348 6.958 1.00 11.44 H new ATOM 0 HH11 ARG A 42 4.450 7.752 6.238 1.00 54.04 H new ATOM 0 HH12 ARG A 42 6.099 8.158 6.724 1.00 54.04 H new ATOM 0 HH21 ARG A 42 6.940 4.897 7.536 1.00 13.14 H new ATOM 0 HH22 ARG A 42 7.476 6.577 7.443 1.00 13.14 H new ATOM 654 N LEU A 43 -1.584 4.197 7.554 1.00 32.20 N ATOM 655 CA LEU A 43 -2.314 3.381 8.532 1.00 63.34 C ATOM 656 C LEU A 43 -2.732 2.036 7.932 1.00 71.42 C ATOM 657 O LEU A 43 -2.446 0.978 8.498 1.00 33.13 O ATOM 658 CB LEU A 43 -3.559 4.127 9.038 1.00 23.54 C ATOM 659 CG LEU A 43 -3.279 5.434 9.793 1.00 60.22 C ATOM 660 CD1 LEU A 43 -4.583 6.101 10.222 1.00 53.23 C ATOM 661 CD2 LEU A 43 -2.374 5.179 11.000 1.00 34.14 C ATOM 0 H LEU A 43 -2.049 5.072 7.311 1.00 32.20 H new ATOM 0 HA LEU A 43 -1.641 3.194 9.369 1.00 63.34 H new ATOM 0 HB2 LEU A 43 -4.200 4.350 8.185 1.00 23.54 H new ATOM 0 HB3 LEU A 43 -4.120 3.461 9.694 1.00 23.54 H new ATOM 0 HG LEU A 43 -2.759 6.113 9.117 1.00 60.22 H new ATOM 0 HD11 LEU A 43 -4.361 7.025 10.755 1.00 53.23 H new ATOM 0 HD12 LEU A 43 -5.184 6.326 9.341 1.00 53.23 H new ATOM 0 HD13 LEU A 43 -5.137 5.429 10.877 1.00 53.23 H new ATOM 0 HD21 LEU A 43 -2.188 6.119 11.521 1.00 34.14 H new ATOM 0 HD22 LEU A 43 -2.861 4.478 11.678 1.00 34.14 H new ATOM 0 HD23 LEU A 43 -1.427 4.758 10.662 1.00 34.14 H new ATOM 673 N TYR A 44 -3.407 2.079 6.782 1.00 61.45 N ATOM 674 CA TYR A 44 -3.837 0.849 6.097 1.00 1.02 C ATOM 675 C TYR A 44 -2.645 -0.081 5.815 1.00 43.11 C ATOM 676 O TYR A 44 -2.760 -1.304 5.902 1.00 62.13 O ATOM 677 CB TYR A 44 -4.560 1.177 4.781 1.00 41.33 C ATOM 678 CG TYR A 44 -5.854 1.953 4.962 1.00 61.10 C ATOM 679 CD1 TYR A 44 -6.917 1.411 5.676 1.00 34.42 C ATOM 680 CD2 TYR A 44 -6.012 3.224 4.421 1.00 61.24 C ATOM 681 CE1 TYR A 44 -8.095 2.113 5.848 1.00 62.25 C ATOM 682 CE2 TYR A 44 -7.184 3.931 4.590 1.00 64.02 C ATOM 683 CZ TYR A 44 -8.224 3.371 5.302 1.00 35.20 C ATOM 684 OH TYR A 44 -9.394 4.077 5.476 1.00 50.13 O ATOM 0 H TYR A 44 -3.668 2.942 6.305 1.00 61.45 H new ATOM 0 HA TYR A 44 -4.529 0.334 6.763 1.00 1.02 H new ATOM 0 HB2 TYR A 44 -3.889 1.753 4.144 1.00 41.33 H new ATOM 0 HB3 TYR A 44 -4.777 0.247 4.256 1.00 41.33 H new ATOM 0 HD1 TYR A 44 -6.820 0.424 6.104 1.00 34.42 H new ATOM 0 HD2 TYR A 44 -5.203 3.665 3.858 1.00 61.24 H new ATOM 0 HE1 TYR A 44 -8.910 1.678 6.407 1.00 62.25 H new ATOM 0 HE2 TYR A 44 -7.287 4.919 4.167 1.00 64.02 H new ATOM 0 HH TYR A 44 -9.321 4.946 5.029 1.00 50.13 H new ATOM 694 N LEU A 45 -1.500 0.509 5.482 1.00 75.22 N ATOM 695 CA LEU A 45 -0.281 -0.253 5.200 1.00 2.24 C ATOM 696 C LEU A 45 0.291 -0.902 6.469 1.00 3.41 C ATOM 697 O LEU A 45 0.748 -2.046 6.435 1.00 13.00 O ATOM 698 CB LEU A 45 0.759 0.654 4.535 1.00 64.23 C ATOM 699 CG LEU A 45 0.329 1.227 3.177 1.00 73.35 C ATOM 700 CD1 LEU A 45 1.392 2.162 2.621 1.00 22.55 C ATOM 701 CD2 LEU A 45 0.023 0.100 2.191 1.00 54.43 C ATOM 0 H LEU A 45 -1.388 1.520 5.400 1.00 75.22 H new ATOM 0 HA LEU A 45 -0.538 -1.061 4.515 1.00 2.24 H new ATOM 0 HB2 LEU A 45 0.985 1.481 5.209 1.00 64.23 H new ATOM 0 HB3 LEU A 45 1.682 0.090 4.401 1.00 64.23 H new ATOM 0 HG LEU A 45 -0.582 1.807 3.325 1.00 73.35 H new ATOM 0 HD11 LEU A 45 1.064 2.555 1.659 1.00 22.55 H new ATOM 0 HD12 LEU A 45 1.550 2.987 3.315 1.00 22.55 H new ATOM 0 HD13 LEU A 45 2.326 1.615 2.490 1.00 22.55 H new ATOM 0 HD21 LEU A 45 -0.280 0.526 1.234 1.00 54.43 H new ATOM 0 HD22 LEU A 45 0.914 -0.512 2.050 1.00 54.43 H new ATOM 0 HD23 LEU A 45 -0.784 -0.519 2.584 1.00 54.43 H new ATOM 713 N GLU A 46 0.259 -0.176 7.589 1.00 75.21 N ATOM 714 CA GLU A 46 0.639 -0.753 8.885 1.00 61.33 C ATOM 715 C GLU A 46 -0.278 -1.931 9.244 1.00 12.03 C ATOM 716 O GLU A 46 0.168 -2.937 9.798 1.00 1.25 O ATOM 717 CB GLU A 46 0.594 0.308 9.998 1.00 30.32 C ATOM 718 CG GLU A 46 1.786 1.260 10.002 1.00 62.43 C ATOM 719 CD GLU A 46 3.108 0.546 10.266 1.00 61.41 C ATOM 720 OE1 GLU A 46 3.304 0.049 11.394 1.00 74.03 O ATOM 721 OE2 GLU A 46 3.951 0.475 9.350 1.00 64.31 O ATOM 0 H GLU A 46 -0.023 0.803 7.628 1.00 75.21 H new ATOM 0 HA GLU A 46 1.663 -1.118 8.798 1.00 61.33 H new ATOM 0 HB2 GLU A 46 -0.321 0.890 9.893 1.00 30.32 H new ATOM 0 HB3 GLU A 46 0.542 -0.196 10.963 1.00 30.32 H new ATOM 0 HG2 GLU A 46 1.840 1.772 9.041 1.00 62.43 H new ATOM 0 HG3 GLU A 46 1.632 2.025 10.763 1.00 62.43 H new ATOM 728 N GLN A 47 -1.561 -1.802 8.918 1.00 23.43 N ATOM 729 CA GLN A 47 -2.513 -2.899 9.097 1.00 13.15 C ATOM 730 C GLN A 47 -2.108 -4.114 8.248 1.00 22.10 C ATOM 731 O GLN A 47 -1.950 -5.219 8.768 1.00 13.21 O ATOM 732 CB GLN A 47 -3.932 -2.441 8.728 1.00 51.23 C ATOM 733 CG GLN A 47 -4.459 -1.323 9.626 1.00 22.14 C ATOM 734 CD GLN A 47 -5.888 -0.921 9.293 1.00 23.54 C ATOM 735 OE1 GLN A 47 -6.127 -0.019 8.498 1.00 30.30 O ATOM 736 NE2 GLN A 47 -6.850 -1.591 9.895 1.00 52.52 N ATOM 0 H GLN A 47 -1.967 -0.951 8.529 1.00 23.43 H new ATOM 0 HA GLN A 47 -2.502 -3.194 10.146 1.00 13.15 H new ATOM 0 HB2 GLN A 47 -3.938 -2.100 7.693 1.00 51.23 H new ATOM 0 HB3 GLN A 47 -4.608 -3.294 8.787 1.00 51.23 H new ATOM 0 HG2 GLN A 47 -4.411 -1.646 10.666 1.00 22.14 H new ATOM 0 HG3 GLN A 47 -3.810 -0.452 9.532 1.00 22.14 H new ATOM 0 HE21 GLN A 47 -6.619 -2.336 10.552 1.00 52.52 H new ATOM 0 HE22 GLN A 47 -7.826 -1.364 9.704 1.00 52.52 H new ATOM 745 N LEU A 48 -1.920 -3.898 6.944 1.00 24.55 N ATOM 746 CA LEU A 48 -1.454 -4.956 6.030 1.00 73.03 C ATOM 747 C LEU A 48 -0.110 -5.549 6.488 1.00 72.21 C ATOM 748 O LEU A 48 0.176 -6.729 6.266 1.00 4.14 O ATOM 749 CB LEU A 48 -1.324 -4.405 4.603 1.00 24.43 C ATOM 750 CG LEU A 48 -2.643 -3.948 3.953 1.00 0.23 C ATOM 751 CD1 LEU A 48 -2.387 -3.365 2.566 1.00 41.12 C ATOM 752 CD2 LEU A 48 -3.632 -5.108 3.880 1.00 53.31 C ATOM 0 H LEU A 48 -2.083 -2.998 6.491 1.00 24.55 H new ATOM 0 HA LEU A 48 -2.196 -5.755 6.044 1.00 73.03 H new ATOM 0 HB2 LEU A 48 -0.634 -3.561 4.618 1.00 24.43 H new ATOM 0 HB3 LEU A 48 -0.875 -5.173 3.974 1.00 24.43 H new ATOM 0 HG LEU A 48 -3.080 -3.165 4.573 1.00 0.23 H new ATOM 0 HD11 LEU A 48 -3.332 -3.048 2.124 1.00 41.12 H new ATOM 0 HD12 LEU A 48 -1.720 -2.507 2.649 1.00 41.12 H new ATOM 0 HD13 LEU A 48 -1.926 -4.123 1.932 1.00 41.12 H new ATOM 0 HD21 LEU A 48 -4.559 -4.768 3.418 1.00 53.31 H new ATOM 0 HD22 LEU A 48 -3.204 -5.914 3.284 1.00 53.31 H new ATOM 0 HD23 LEU A 48 -3.841 -5.472 4.886 1.00 53.31 H new ATOM 764 N HIS A 49 0.705 -4.717 7.119 1.00 43.43 N ATOM 765 CA HIS A 49 1.985 -5.146 7.688 1.00 44.04 C ATOM 766 C HIS A 49 1.792 -6.177 8.822 1.00 61.42 C ATOM 767 O HIS A 49 2.422 -7.235 8.821 1.00 51.20 O ATOM 768 CB HIS A 49 2.743 -3.916 8.206 1.00 14.43 C ATOM 769 CG HIS A 49 3.900 -4.234 9.097 1.00 24.40 C ATOM 770 ND1 HIS A 49 3.767 -4.417 10.453 1.00 71.13 N ATOM 771 CD2 HIS A 49 5.216 -4.399 8.829 1.00 4.33 C ATOM 772 CE1 HIS A 49 4.941 -4.679 10.980 1.00 32.13 C ATOM 773 NE2 HIS A 49 5.844 -4.675 10.019 1.00 22.22 N ATOM 0 H HIS A 49 0.503 -3.726 7.254 1.00 43.43 H new ATOM 0 HA HIS A 49 2.564 -5.635 6.905 1.00 44.04 H new ATOM 0 HB2 HIS A 49 3.104 -3.341 7.353 1.00 14.43 H new ATOM 0 HB3 HIS A 49 2.047 -3.277 8.749 1.00 14.43 H new ATOM 0 HD1 HIS A 49 2.890 -4.358 10.971 1.00 71.13 H new ATOM 0 HD2 HIS A 49 5.686 -4.327 7.859 1.00 4.33 H new ATOM 0 HE1 HIS A 49 5.135 -4.866 12.026 1.00 32.13 H new ATOM 782 N ASP A 50 0.929 -5.859 9.786 1.00 51.43 N ATOM 783 CA ASP A 50 0.713 -6.724 10.957 1.00 2.13 C ATOM 784 C ASP A 50 -0.160 -7.955 10.642 1.00 64.44 C ATOM 785 O ASP A 50 0.118 -9.055 11.122 1.00 2.23 O ATOM 786 CB ASP A 50 0.089 -5.912 12.100 1.00 71.02 C ATOM 787 CG ASP A 50 1.087 -4.982 12.767 1.00 52.12 C ATOM 788 OD1 ASP A 50 1.491 -3.982 12.141 1.00 73.32 O ATOM 789 OD2 ASP A 50 1.472 -5.245 13.929 1.00 53.35 O ATOM 0 H ASP A 50 0.365 -5.009 9.784 1.00 51.43 H new ATOM 0 HA ASP A 50 1.690 -7.101 11.259 1.00 2.13 H new ATOM 0 HB2 ASP A 50 -0.745 -5.327 11.712 1.00 71.02 H new ATOM 0 HB3 ASP A 50 -0.320 -6.595 12.845 1.00 71.02 H new ATOM 794 N VAL A 51 -1.212 -7.778 9.845 1.00 65.53 N ATOM 795 CA VAL A 51 -2.127 -8.886 9.529 1.00 52.04 C ATOM 796 C VAL A 51 -1.453 -9.972 8.668 1.00 73.04 C ATOM 797 O VAL A 51 -1.958 -11.089 8.558 1.00 55.43 O ATOM 798 CB VAL A 51 -3.414 -8.394 8.820 1.00 4.44 C ATOM 799 CG1 VAL A 51 -4.146 -7.361 9.678 1.00 23.25 C ATOM 800 CG2 VAL A 51 -3.099 -7.837 7.433 1.00 53.34 C ATOM 0 H VAL A 51 -1.455 -6.889 9.407 1.00 65.53 H new ATOM 0 HA VAL A 51 -2.401 -9.324 10.489 1.00 52.04 H new ATOM 0 HB VAL A 51 -4.076 -9.250 8.689 1.00 4.44 H new ATOM 0 HG11 VAL A 51 -5.046 -7.030 9.160 1.00 23.25 H new ATOM 0 HG12 VAL A 51 -4.421 -7.810 10.633 1.00 23.25 H new ATOM 0 HG13 VAL A 51 -3.493 -6.506 9.854 1.00 23.25 H new ATOM 0 HG21 VAL A 51 -4.020 -7.499 6.959 1.00 53.34 H new ATOM 0 HG22 VAL A 51 -2.410 -6.998 7.526 1.00 53.34 H new ATOM 0 HG23 VAL A 51 -2.642 -8.616 6.823 1.00 53.34 H new ATOM 810 N GLY A 52 -0.314 -9.637 8.062 1.00 65.01 N ATOM 811 CA GLY A 52 0.439 -10.611 7.274 1.00 75.11 C ATOM 812 C GLY A 52 0.140 -10.561 5.777 1.00 12.51 C ATOM 813 O GLY A 52 -0.109 -11.593 5.155 1.00 51.23 O ATOM 0 H GLY A 52 0.104 -8.707 8.101 1.00 65.01 H new ATOM 0 HA2 GLY A 52 1.505 -10.441 7.427 1.00 75.11 H new ATOM 0 HA3 GLY A 52 0.219 -11.612 7.645 1.00 75.11 H new ATOM 817 N VAL A 53 0.159 -9.360 5.200 1.00 71.12 N ATOM 818 CA VAL A 53 -0.028 -9.179 3.751 1.00 52.23 C ATOM 819 C VAL A 53 1.209 -8.532 3.105 1.00 10.01 C ATOM 820 O VAL A 53 1.632 -8.918 2.014 1.00 71.01 O ATOM 821 CB VAL A 53 -1.278 -8.309 3.444 1.00 22.43 C ATOM 822 CG1 VAL A 53 -1.415 -8.058 1.942 1.00 5.51 C ATOM 823 CG2 VAL A 53 -2.544 -8.965 3.997 1.00 20.12 C ATOM 0 H VAL A 53 0.303 -8.490 5.713 1.00 71.12 H new ATOM 0 HA VAL A 53 -0.175 -10.172 3.326 1.00 52.23 H new ATOM 0 HB VAL A 53 -1.146 -7.346 3.938 1.00 22.43 H new ATOM 0 HG11 VAL A 53 -2.298 -7.447 1.754 1.00 5.51 H new ATOM 0 HG12 VAL A 53 -0.529 -7.538 1.578 1.00 5.51 H new ATOM 0 HG13 VAL A 53 -1.516 -9.010 1.422 1.00 5.51 H new ATOM 0 HG21 VAL A 53 -3.407 -8.339 3.771 1.00 20.12 H new ATOM 0 HG22 VAL A 53 -2.676 -9.945 3.538 1.00 20.12 H new ATOM 0 HG23 VAL A 53 -2.452 -9.080 5.077 1.00 20.12 H new ATOM 833 N LEU A 54 1.789 -7.544 3.787 1.00 31.14 N ATOM 834 CA LEU A 54 2.959 -6.828 3.262 1.00 51.01 C ATOM 835 C LEU A 54 4.227 -7.096 4.090 1.00 3.40 C ATOM 836 O LEU A 54 4.202 -7.092 5.325 1.00 44.44 O ATOM 837 CB LEU A 54 2.687 -5.315 3.211 1.00 15.55 C ATOM 838 CG LEU A 54 1.570 -4.875 2.250 1.00 41.43 C ATOM 839 CD1 LEU A 54 1.404 -3.356 2.274 1.00 63.41 C ATOM 840 CD2 LEU A 54 1.853 -5.366 0.830 1.00 33.15 C ATOM 0 H LEU A 54 1.472 -7.220 4.701 1.00 31.14 H new ATOM 0 HA LEU A 54 3.133 -7.204 2.254 1.00 51.01 H new ATOM 0 HB2 LEU A 54 2.433 -4.975 4.215 1.00 15.55 H new ATOM 0 HB3 LEU A 54 3.608 -4.807 2.926 1.00 15.55 H new ATOM 0 HG LEU A 54 0.636 -5.325 2.585 1.00 41.43 H new ATOM 0 HD11 LEU A 54 0.609 -3.066 1.587 1.00 63.41 H new ATOM 0 HD12 LEU A 54 1.147 -3.034 3.283 1.00 63.41 H new ATOM 0 HD13 LEU A 54 2.337 -2.883 1.969 1.00 63.41 H new ATOM 0 HD21 LEU A 54 1.050 -5.044 0.167 1.00 33.15 H new ATOM 0 HD22 LEU A 54 2.799 -4.951 0.483 1.00 33.15 H new ATOM 0 HD23 LEU A 54 1.912 -6.454 0.826 1.00 33.15 H new ATOM 852 N GLU A 55 5.333 -7.322 3.389 1.00 25.35 N ATOM 853 CA GLU A 55 6.649 -7.475 4.010 1.00 4.44 C ATOM 854 C GLU A 55 7.358 -6.111 4.082 1.00 42.11 C ATOM 855 O GLU A 55 7.240 -5.294 3.162 1.00 10.11 O ATOM 856 CB GLU A 55 7.491 -8.469 3.191 1.00 13.24 C ATOM 857 CG GLU A 55 8.911 -8.674 3.714 1.00 21.33 C ATOM 858 CD GLU A 55 8.951 -9.319 5.089 1.00 40.41 C ATOM 859 OE1 GLU A 55 8.774 -8.605 6.094 1.00 55.03 O ATOM 860 OE2 GLU A 55 9.154 -10.545 5.173 1.00 52.12 O ATOM 0 H GLU A 55 5.345 -7.405 2.372 1.00 25.35 H new ATOM 0 HA GLU A 55 6.528 -7.859 5.023 1.00 4.44 H new ATOM 0 HB2 GLU A 55 6.980 -9.432 3.175 1.00 13.24 H new ATOM 0 HB3 GLU A 55 7.544 -8.119 2.160 1.00 13.24 H new ATOM 0 HG2 GLU A 55 9.465 -9.296 3.011 1.00 21.33 H new ATOM 0 HG3 GLU A 55 9.419 -7.711 3.756 1.00 21.33 H new ATOM 867 N LYS A 56 8.101 -5.866 5.165 1.00 5.11 N ATOM 868 CA LYS A 56 8.727 -4.552 5.382 1.00 72.30 C ATOM 869 C LYS A 56 10.174 -4.516 4.850 1.00 75.13 C ATOM 870 O LYS A 56 11.098 -5.083 5.437 1.00 41.35 O ATOM 871 CB LYS A 56 8.661 -4.132 6.878 1.00 0.34 C ATOM 872 CG LYS A 56 9.678 -4.788 7.828 1.00 54.33 C ATOM 873 CD LYS A 56 9.482 -6.296 7.976 1.00 14.12 C ATOM 874 CE LYS A 56 8.125 -6.649 8.576 1.00 2.25 C ATOM 875 NZ LYS A 56 7.916 -8.121 8.653 1.00 22.30 N ATOM 0 H LYS A 56 8.284 -6.550 5.900 1.00 5.11 H new ATOM 0 HA LYS A 56 8.154 -3.822 4.810 1.00 72.30 H new ATOM 0 HB2 LYS A 56 8.792 -3.051 6.934 1.00 0.34 H new ATOM 0 HB3 LYS A 56 7.660 -4.351 7.249 1.00 0.34 H new ATOM 0 HG2 LYS A 56 10.686 -4.594 7.460 1.00 54.33 H new ATOM 0 HG3 LYS A 56 9.601 -4.321 8.810 1.00 54.33 H new ATOM 0 HD2 LYS A 56 9.579 -6.770 6.999 1.00 14.12 H new ATOM 0 HD3 LYS A 56 10.272 -6.702 8.607 1.00 14.12 H new ATOM 0 HE2 LYS A 56 8.047 -6.219 9.575 1.00 2.25 H new ATOM 0 HE3 LYS A 56 7.335 -6.201 7.974 1.00 2.25 H new ATOM 0 HZ1 LYS A 56 6.912 -8.320 8.838 1.00 22.30 H new ATOM 0 HZ2 LYS A 56 8.196 -8.559 7.752 1.00 22.30 H new ATOM 0 HZ3 LYS A 56 8.494 -8.514 9.423 1.00 22.30 H new ATOM 889 N VAL A 57 10.363 -3.853 3.713 1.00 32.14 N ATOM 890 CA VAL A 57 11.695 -3.702 3.125 1.00 10.53 C ATOM 891 C VAL A 57 12.447 -2.531 3.782 1.00 23.14 C ATOM 892 O VAL A 57 12.536 -1.429 3.225 1.00 42.23 O ATOM 893 CB VAL A 57 11.612 -3.503 1.588 1.00 11.15 C ATOM 894 CG1 VAL A 57 12.996 -3.499 0.942 1.00 74.00 C ATOM 895 CG2 VAL A 57 10.729 -4.574 0.958 1.00 13.22 C ATOM 0 H VAL A 57 9.614 -3.412 3.179 1.00 32.14 H new ATOM 0 HA VAL A 57 12.250 -4.621 3.314 1.00 10.53 H new ATOM 0 HB VAL A 57 11.163 -2.526 1.406 1.00 11.15 H new ATOM 0 HG11 VAL A 57 12.895 -3.357 -0.134 1.00 74.00 H new ATOM 0 HG12 VAL A 57 13.591 -2.687 1.361 1.00 74.00 H new ATOM 0 HG13 VAL A 57 13.492 -4.450 1.138 1.00 74.00 H new ATOM 0 HG21 VAL A 57 10.682 -4.419 -0.120 1.00 13.22 H new ATOM 0 HG22 VAL A 57 11.148 -5.559 1.165 1.00 13.22 H new ATOM 0 HG23 VAL A 57 9.725 -4.511 1.378 1.00 13.22 H new ATOM 1002 N LEU A 66 9.806 0.223 2.541 1.00 24.43 N ATOM 1003 CA LEU A 66 9.174 -0.069 1.256 1.00 12.54 C ATOM 1004 C LEU A 66 8.296 -1.325 1.370 1.00 14.41 C ATOM 1005 O LEU A 66 8.658 -2.293 2.041 1.00 74.03 O ATOM 1006 CB LEU A 66 10.241 -0.239 0.166 1.00 54.43 C ATOM 1007 CG LEU A 66 11.228 0.936 0.032 1.00 42.31 C ATOM 1008 CD1 LEU A 66 12.285 0.643 -1.030 1.00 71.35 C ATOM 1009 CD2 LEU A 66 10.484 2.232 -0.289 1.00 4.13 C ATOM 0 HA LEU A 66 8.534 0.768 0.976 1.00 12.54 H new ATOM 0 HB2 LEU A 66 10.807 -1.148 0.371 1.00 54.43 H new ATOM 0 HB3 LEU A 66 9.741 -0.385 -0.791 1.00 54.43 H new ATOM 0 HG LEU A 66 11.736 1.061 0.988 1.00 42.31 H new ATOM 0 HD11 LEU A 66 12.969 1.488 -1.105 1.00 71.35 H new ATOM 0 HD12 LEU A 66 12.842 -0.252 -0.752 1.00 71.35 H new ATOM 0 HD13 LEU A 66 11.799 0.483 -1.993 1.00 71.35 H new ATOM 0 HD21 LEU A 66 11.199 3.049 -0.379 1.00 4.13 H new ATOM 0 HD22 LEU A 66 9.943 2.118 -1.228 1.00 4.13 H new ATOM 0 HD23 LEU A 66 9.778 2.454 0.512 1.00 4.13 H new ATOM 1021 N TRP A 67 7.139 -1.303 0.725 1.00 45.21 N ATOM 1022 CA TRP A 67 6.142 -2.363 0.884 1.00 51.15 C ATOM 1023 C TRP A 67 6.276 -3.453 -0.194 1.00 60.34 C ATOM 1024 O TRP A 67 6.104 -3.198 -1.390 1.00 24.35 O ATOM 1025 CB TRP A 67 4.740 -1.749 0.869 1.00 13.32 C ATOM 1026 CG TRP A 67 4.603 -0.624 1.856 1.00 24.21 C ATOM 1027 CD1 TRP A 67 4.584 0.714 1.579 1.00 31.35 C ATOM 1028 CD2 TRP A 67 4.499 -0.740 3.281 1.00 41.00 C ATOM 1029 NE1 TRP A 67 4.468 1.435 2.743 1.00 60.32 N ATOM 1030 CE2 TRP A 67 4.412 0.566 3.800 1.00 52.15 C ATOM 1031 CE3 TRP A 67 4.463 -1.820 4.168 1.00 31.13 C ATOM 1032 CZ2 TRP A 67 4.298 0.821 5.164 1.00 42.20 C ATOM 1033 CZ3 TRP A 67 4.351 -1.566 5.523 1.00 23.01 C ATOM 1034 CH2 TRP A 67 4.266 -0.255 6.008 1.00 63.13 C ATOM 0 H TRP A 67 6.862 -0.561 0.082 1.00 45.21 H new ATOM 0 HA TRP A 67 6.315 -2.851 1.843 1.00 51.15 H new ATOM 0 HB2 TRP A 67 4.517 -1.381 -0.132 1.00 13.32 H new ATOM 0 HB3 TRP A 67 4.005 -2.521 1.096 1.00 13.32 H new ATOM 0 HD1 TRP A 67 4.650 1.142 0.590 1.00 31.35 H new ATOM 0 HE1 TRP A 67 4.430 2.452 2.809 1.00 60.32 H new ATOM 0 HE3 TRP A 67 4.522 -2.834 3.802 1.00 31.13 H new ATOM 0 HZ2 TRP A 67 4.237 1.831 5.542 1.00 42.20 H new ATOM 0 HZ3 TRP A 67 4.329 -2.392 6.218 1.00 23.01 H new ATOM 0 HH2 TRP A 67 4.173 -0.090 7.071 1.00 63.13 H new ATOM 1045 N ARG A 68 6.592 -4.668 0.246 1.00 34.24 N ATOM 1046 CA ARG A 68 6.746 -5.816 -0.653 1.00 43.54 C ATOM 1047 C ARG A 68 5.661 -6.870 -0.373 1.00 42.30 C ATOM 1048 O ARG A 68 5.665 -7.493 0.683 1.00 14.33 O ATOM 1049 CB ARG A 68 8.133 -6.448 -0.448 1.00 42.11 C ATOM 1050 CG ARG A 68 8.532 -7.462 -1.519 1.00 22.33 C ATOM 1051 CD ARG A 68 9.051 -6.778 -2.780 1.00 5.14 C ATOM 1052 NE ARG A 68 9.274 -7.725 -3.867 1.00 41.43 N ATOM 1053 CZ ARG A 68 10.154 -7.568 -4.817 1.00 33.20 C ATOM 1054 NH1 ARG A 68 10.954 -6.547 -4.822 1.00 72.31 N ATOM 1055 NH2 ARG A 68 10.254 -8.459 -5.740 1.00 25.33 N ATOM 0 H ARG A 68 6.749 -4.887 1.230 1.00 34.24 H new ATOM 0 HA ARG A 68 6.645 -5.469 -1.681 1.00 43.54 H new ATOM 0 HB2 ARG A 68 8.880 -5.654 -0.421 1.00 42.11 H new ATOM 0 HB3 ARG A 68 8.154 -6.939 0.525 1.00 42.11 H new ATOM 0 HG2 ARG A 68 9.300 -8.126 -1.123 1.00 22.33 H new ATOM 0 HG3 ARG A 68 7.672 -8.083 -1.770 1.00 22.33 H new ATOM 0 HD2 ARG A 68 8.336 -6.020 -3.101 1.00 5.14 H new ATOM 0 HD3 ARG A 68 9.983 -6.261 -2.554 1.00 5.14 H new ATOM 0 HE ARG A 68 8.702 -8.569 -3.885 1.00 41.43 H new ATOM 0 HH11 ARG A 68 10.900 -5.853 -4.076 1.00 72.31 H new ATOM 0 HH12 ARG A 68 11.637 -6.438 -5.572 1.00 72.31 H new ATOM 0 HH21 ARG A 68 9.648 -9.279 -5.725 1.00 25.33 H new ATOM 0 HH22 ARG A 68 10.939 -8.345 -6.487 1.00 25.33 H new ATOM 1069 N LEU A 69 4.727 -7.062 -1.302 1.00 11.11 N ATOM 1070 CA LEU A 69 3.681 -8.082 -1.131 1.00 4.23 C ATOM 1071 C LEU A 69 4.286 -9.490 -0.970 1.00 34.00 C ATOM 1072 O LEU A 69 5.412 -9.746 -1.403 1.00 34.22 O ATOM 1073 CB LEU A 69 2.679 -8.041 -2.306 1.00 4.00 C ATOM 1074 CG LEU A 69 3.270 -8.116 -3.734 1.00 75.24 C ATOM 1075 CD1 LEU A 69 3.764 -9.522 -4.079 1.00 62.21 C ATOM 1076 CD2 LEU A 69 2.242 -7.646 -4.762 1.00 31.14 C ATOM 0 H LEU A 69 4.668 -6.534 -2.173 1.00 11.11 H new ATOM 0 HA LEU A 69 3.140 -7.852 -0.213 1.00 4.23 H new ATOM 0 HB2 LEU A 69 1.980 -8.868 -2.184 1.00 4.00 H new ATOM 0 HB3 LEU A 69 2.101 -7.121 -2.226 1.00 4.00 H new ATOM 0 HG LEU A 69 4.134 -7.452 -3.763 1.00 75.24 H new ATOM 0 HD11 LEU A 69 4.170 -9.527 -5.090 1.00 62.21 H new ATOM 0 HD12 LEU A 69 4.541 -9.818 -3.374 1.00 62.21 H new ATOM 0 HD13 LEU A 69 2.933 -10.225 -4.019 1.00 62.21 H new ATOM 0 HD21 LEU A 69 2.674 -7.705 -5.761 1.00 31.14 H new ATOM 0 HD22 LEU A 69 1.358 -8.282 -4.710 1.00 31.14 H new ATOM 0 HD23 LEU A 69 1.960 -6.615 -4.549 1.00 31.14 H new ATOM 1088 N LEU A 70 3.541 -10.393 -0.338 1.00 73.30 N ATOM 1089 CA LEU A 70 4.011 -11.767 -0.143 1.00 12.40 C ATOM 1090 C LEU A 70 4.096 -12.522 -1.481 1.00 41.11 C ATOM 1091 O LEU A 70 3.080 -12.945 -2.042 1.00 60.13 O ATOM 1092 CB LEU A 70 3.098 -12.515 0.841 1.00 25.23 C ATOM 1093 CG LEU A 70 3.001 -11.901 2.249 1.00 62.15 C ATOM 1094 CD1 LEU A 70 2.093 -12.744 3.143 1.00 52.12 C ATOM 1095 CD2 LEU A 70 4.390 -11.750 2.873 1.00 1.53 C ATOM 0 H LEU A 70 2.616 -10.203 0.046 1.00 73.30 H new ATOM 0 HA LEU A 70 5.015 -11.721 0.280 1.00 12.40 H new ATOM 0 HB2 LEU A 70 2.096 -12.564 0.415 1.00 25.23 H new ATOM 0 HB3 LEU A 70 3.456 -13.540 0.934 1.00 25.23 H new ATOM 0 HG LEU A 70 2.562 -10.907 2.158 1.00 62.15 H new ATOM 0 HD11 LEU A 70 2.038 -12.293 4.134 1.00 52.12 H new ATOM 0 HD12 LEU A 70 1.094 -12.789 2.708 1.00 52.12 H new ATOM 0 HD13 LEU A 70 2.498 -13.752 3.225 1.00 52.12 H new ATOM 0 HD21 LEU A 70 4.297 -11.314 3.868 1.00 1.53 H new ATOM 0 HD22 LEU A 70 4.863 -12.729 2.949 1.00 1.53 H new ATOM 0 HD23 LEU A 70 5.001 -11.099 2.248 1.00 1.53 H new