USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 292 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 : X 16 GLN : amide:sc= -0.036 K(o=-0.036,f=-1.5!) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 52 SER OG : rot 180:sc= 0 USER MOD Single : X 60 MET CE :methyl -118:sc= -0.0778 (180deg=-0.633) USER MOD Single : X 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 34.870 -9.029 16.335 1.00 0.00 N ATOM 61 CA LEU X 6 33.912 -8.612 15.319 1.00 0.00 C ATOM 62 C LEU X 6 34.506 -8.790 13.928 1.00 0.00 C ATOM 63 O LEU X 6 35.506 -8.160 13.585 1.00 0.00 O ATOM 64 CB LEU X 6 33.545 -7.142 15.533 1.00 0.00 C ATOM 65 CG LEU X 6 32.975 -6.955 16.940 1.00 0.00 C ATOM 66 CD1 LEU X 6 32.728 -5.465 17.200 1.00 0.00 C ATOM 67 CD2 LEU X 6 31.651 -7.718 17.058 1.00 0.00 C ATOM 0 HA LEU X 6 33.018 -9.230 15.404 1.00 0.00 H new ATOM 0 HB2 LEU X 6 34.426 -6.514 15.400 1.00 0.00 H new ATOM 0 HB3 LEU X 6 32.814 -6.827 14.789 1.00 0.00 H new ATOM 0 HG LEU X 6 33.685 -7.338 17.673 1.00 0.00 H new ATOM 0 HD11 LEU X 6 32.322 -5.333 18.203 1.00 0.00 H new ATOM 0 HD12 LEU X 6 33.668 -4.920 17.115 1.00 0.00 H new ATOM 0 HD13 LEU X 6 32.018 -5.081 16.468 1.00 0.00 H new ATOM 0 HD21 LEU X 6 31.243 -7.586 18.060 1.00 0.00 H new ATOM 0 HD22 LEU X 6 30.943 -7.333 16.324 1.00 0.00 H new ATOM 0 HD23 LEU X 6 31.824 -8.778 16.874 1.00 0.00 H new ATOM 79 N CYS X 7 33.884 -9.653 13.131 1.00 0.00 N ATOM 80 CA CYS X 7 34.364 -9.913 11.778 1.00 0.00 C ATOM 81 C CYS X 7 33.202 -10.294 10.860 1.00 0.00 C ATOM 82 O CYS X 7 32.199 -10.864 11.304 1.00 0.00 O ATOM 83 CB CYS X 7 35.388 -11.048 11.803 1.00 0.00 C ATOM 84 SG CYS X 7 36.448 -10.947 10.337 1.00 0.00 S ATOM 0 H CYS X 7 33.052 -10.181 13.396 1.00 0.00 H new ATOM 0 HA CYS X 7 34.831 -9.006 11.395 1.00 0.00 H new ATOM 0 HB2 CYS X 7 35.994 -10.984 12.707 1.00 0.00 H new ATOM 0 HB3 CYS X 7 34.878 -12.011 11.829 1.00 0.00 H new ATOM 89 N GLY X 8 33.345 -9.978 9.576 1.00 0.00 N ATOM 90 CA GLY X 8 32.309 -10.293 8.602 1.00 0.00 C ATOM 91 C GLY X 8 30.997 -9.597 8.948 1.00 0.00 C ATOM 92 O GLY X 8 30.963 -8.384 9.156 1.00 0.00 O ATOM 0 H GLY X 8 34.163 -9.507 9.189 1.00 0.00 H new ATOM 0 HA2 GLY X 8 32.635 -9.987 7.608 1.00 0.00 H new ATOM 0 HA3 GLY X 8 32.154 -11.371 8.568 1.00 0.00 H new ATOM 96 N ALA X 9 29.926 -10.378 9.005 1.00 0.00 N ATOM 97 CA ALA X 9 28.612 -9.836 9.325 1.00 0.00 C ATOM 98 C ALA X 9 28.617 -9.194 10.705 1.00 0.00 C ATOM 99 O ALA X 9 27.955 -8.183 10.928 1.00 0.00 O ATOM 100 CB ALA X 9 27.554 -10.940 9.282 1.00 0.00 C ATOM 0 H ALA X 9 29.941 -11.384 8.835 1.00 0.00 H new ATOM 0 HA ALA X 9 28.371 -9.077 8.581 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.578 -10.518 9.523 1.00 0.00 H new ATOM 0 HB2 ALA X 9 27.524 -11.376 8.284 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.805 -11.713 10.008 1.00 0.00 H new ATOM 106 N GLU X 10 29.361 -9.791 11.632 1.00 0.00 N ATOM 107 CA GLU X 10 29.424 -9.263 12.989 1.00 0.00 C ATOM 108 C GLU X 10 29.999 -7.852 12.988 1.00 0.00 C ATOM 109 O GLU X 10 29.517 -6.980 13.707 1.00 0.00 O ATOM 110 CB GLU X 10 30.298 -10.172 13.852 1.00 0.00 C ATOM 111 CG GLU X 10 29.573 -11.496 14.104 1.00 0.00 C ATOM 112 CD GLU X 10 30.510 -12.480 14.798 1.00 0.00 C ATOM 113 OE1 GLU X 10 31.700 -12.214 14.827 1.00 0.00 O ATOM 114 OE2 GLU X 10 30.022 -13.484 15.289 1.00 0.00 O ATOM 0 H GLU X 10 29.921 -10.628 11.471 1.00 0.00 H new ATOM 0 HA GLU X 10 28.414 -9.228 13.398 1.00 0.00 H new ATOM 0 HB2 GLU X 10 31.250 -10.357 13.354 1.00 0.00 H new ATOM 0 HB3 GLU X 10 30.523 -9.683 14.800 1.00 0.00 H new ATOM 0 HG2 GLU X 10 28.690 -11.325 14.720 1.00 0.00 H new ATOM 0 HG3 GLU X 10 29.226 -11.916 13.160 1.00 0.00 H new ATOM 121 N LEU X 11 31.027 -7.632 12.174 1.00 0.00 N ATOM 122 CA LEU X 11 31.646 -6.315 12.095 1.00 0.00 C ATOM 123 C LEU X 11 30.648 -5.280 11.590 1.00 0.00 C ATOM 124 O LEU X 11 30.494 -4.214 12.182 1.00 0.00 O ATOM 125 CB LEU X 11 32.853 -6.363 11.152 1.00 0.00 C ATOM 126 CG LEU X 11 33.462 -4.965 11.010 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.944 -4.471 12.374 1.00 0.00 C ATOM 128 CD2 LEU X 11 34.644 -5.021 10.042 1.00 0.00 C ATOM 0 H LEU X 11 31.444 -8.338 11.568 1.00 0.00 H new ATOM 0 HA LEU X 11 31.973 -6.028 13.095 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.600 -7.056 11.539 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.547 -6.736 10.175 1.00 0.00 H new ATOM 0 HG LEU X 11 32.706 -4.280 10.625 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.377 -3.476 12.269 1.00 0.00 H new ATOM 0 HD12 LEU X 11 33.101 -4.429 13.064 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.698 -5.155 12.763 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.078 -4.026 9.940 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.397 -5.708 10.427 1.00 0.00 H new ATOM 0 HD23 LEU X 11 34.300 -5.368 9.068 1.00 0.00 H new ATOM 140 N VAL X 12 29.970 -5.605 10.494 1.00 0.00 N ATOM 141 CA VAL X 12 28.990 -4.692 9.923 1.00 0.00 C ATOM 142 C VAL X 12 27.852 -4.425 10.901 1.00 0.00 C ATOM 143 O VAL X 12 27.437 -3.282 11.092 1.00 0.00 O ATOM 144 CB VAL X 12 28.430 -5.277 8.624 1.00 0.00 C ATOM 145 CG1 VAL X 12 27.168 -4.510 8.217 1.00 0.00 C ATOM 146 CG2 VAL X 12 29.480 -5.126 7.516 1.00 0.00 C ATOM 0 H VAL X 12 30.080 -6.484 9.989 1.00 0.00 H new ATOM 0 HA VAL X 12 29.489 -3.746 9.713 1.00 0.00 H new ATOM 0 HB VAL X 12 28.187 -6.329 8.773 1.00 0.00 H new ATOM 0 HG11 VAL X 12 26.771 -4.928 7.292 1.00 0.00 H new ATOM 0 HG12 VAL X 12 26.420 -4.596 9.005 1.00 0.00 H new ATOM 0 HG13 VAL X 12 27.414 -3.459 8.064 1.00 0.00 H new ATOM 0 HG21 VAL X 12 29.090 -5.540 6.586 1.00 0.00 H new ATOM 0 HG22 VAL X 12 29.710 -4.070 7.374 1.00 0.00 H new ATOM 0 HG23 VAL X 12 30.387 -5.660 7.799 1.00 0.00 H new ATOM 156 N ASP X 13 27.352 -5.494 11.510 1.00 0.00 N ATOM 157 CA ASP X 13 26.259 -5.372 12.463 1.00 0.00 C ATOM 158 C ASP X 13 26.673 -4.515 13.653 1.00 0.00 C ATOM 159 O ASP X 13 25.911 -3.665 14.112 1.00 0.00 O ATOM 160 CB ASP X 13 25.843 -6.762 12.954 1.00 0.00 C ATOM 161 CG ASP X 13 25.110 -7.512 11.848 1.00 0.00 C ATOM 162 OD1 ASP X 13 24.755 -6.883 10.866 1.00 0.00 O ATOM 163 OD2 ASP X 13 24.910 -8.706 12.003 1.00 0.00 O ATOM 0 H ASP X 13 27.684 -6.447 11.362 1.00 0.00 H new ATOM 0 HA ASP X 13 25.418 -4.892 11.963 1.00 0.00 H new ATOM 0 HB2 ASP X 13 26.723 -7.325 13.264 1.00 0.00 H new ATOM 0 HB3 ASP X 13 25.200 -6.669 13.829 1.00 0.00 H new ATOM 168 N ALA X 14 27.888 -4.738 14.145 1.00 0.00 N ATOM 169 CA ALA X 14 28.390 -3.976 15.279 1.00 0.00 C ATOM 170 C ALA X 14 28.502 -2.497 14.930 1.00 0.00 C ATOM 171 O ALA X 14 28.166 -1.633 15.740 1.00 0.00 O ATOM 172 CB ALA X 14 29.757 -4.507 15.701 1.00 0.00 C ATOM 0 H ALA X 14 28.537 -5.434 13.779 1.00 0.00 H new ATOM 0 HA ALA X 14 27.686 -4.088 16.104 1.00 0.00 H new ATOM 0 HB1 ALA X 14 30.125 -3.931 16.550 1.00 0.00 H new ATOM 0 HB2 ALA X 14 29.668 -5.556 15.985 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.456 -4.414 14.870 1.00 0.00 H new ATOM 178 N LEU X 15 28.976 -2.212 13.720 1.00 0.00 N ATOM 179 CA LEU X 15 29.130 -0.832 13.278 1.00 0.00 C ATOM 180 C LEU X 15 27.779 -0.130 13.249 1.00 0.00 C ATOM 181 O LEU X 15 27.657 1.014 13.682 1.00 0.00 O ATOM 182 CB LEU X 15 29.753 -0.806 11.881 1.00 0.00 C ATOM 183 CG LEU X 15 31.222 -1.225 11.961 1.00 0.00 C ATOM 184 CD1 LEU X 15 31.746 -1.525 10.555 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.040 -0.080 12.569 1.00 0.00 C ATOM 0 H LEU X 15 29.258 -2.913 13.034 1.00 0.00 H new ATOM 0 HA LEU X 15 29.782 -0.310 13.978 1.00 0.00 H new ATOM 0 HB2 LEU X 15 29.209 -1.479 11.218 1.00 0.00 H new ATOM 0 HB3 LEU X 15 29.673 0.194 11.456 1.00 0.00 H new ATOM 0 HG LEU X 15 31.313 -2.116 12.582 1.00 0.00 H new ATOM 0 HD11 LEU X 15 32.793 -1.823 10.613 1.00 0.00 H new ATOM 0 HD12 LEU X 15 31.162 -2.333 10.114 1.00 0.00 H new ATOM 0 HD13 LEU X 15 31.657 -0.633 9.935 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.088 -0.373 12.628 1.00 0.00 H new ATOM 0 HD22 LEU X 15 31.946 0.807 11.942 1.00 0.00 H new ATOM 0 HD23 LEU X 15 31.668 0.142 13.569 1.00 0.00 H new ATOM 197 N GLN X 16 26.764 -0.826 12.744 1.00 0.00 N ATOM 198 CA GLN X 16 25.425 -0.256 12.677 1.00 0.00 C ATOM 199 C GLN X 16 24.866 -0.047 14.080 1.00 0.00 C ATOM 200 O GLN X 16 24.220 0.955 14.363 1.00 0.00 O ATOM 201 CB GLN X 16 24.501 -1.183 11.886 1.00 0.00 C ATOM 202 CG GLN X 16 24.902 -1.160 10.410 1.00 0.00 C ATOM 203 CD GLN X 16 24.131 -2.232 9.647 1.00 0.00 C ATOM 204 OE1 GLN X 16 23.756 -3.253 10.220 1.00 0.00 O ATOM 205 NE2 GLN X 16 23.873 -2.058 8.379 1.00 0.00 N ATOM 0 H GLN X 16 26.843 -1.775 12.379 1.00 0.00 H new ATOM 0 HA GLN X 16 25.483 0.709 12.173 1.00 0.00 H new ATOM 0 HB2 GLN X 16 24.566 -2.199 12.276 1.00 0.00 H new ATOM 0 HB3 GLN X 16 23.465 -0.864 11.998 1.00 0.00 H new ATOM 0 HG2 GLN X 16 24.696 -0.178 9.983 1.00 0.00 H new ATOM 0 HG3 GLN X 16 25.974 -1.332 10.312 1.00 0.00 H new ATOM 0 HE21 GLN X 16 24.186 -1.210 7.907 1.00 0.00 H new ATOM 0 HE22 GLN X 16 23.359 -2.770 7.861 1.00 0.00 H new ATOM 214 N PHE X 17 25.123 -1.005 14.960 1.00 0.00 N ATOM 215 CA PHE X 17 24.644 -0.909 16.334 1.00 0.00 C ATOM 216 C PHE X 17 25.207 0.325 17.031 1.00 0.00 C ATOM 217 O PHE X 17 24.474 1.083 17.662 1.00 0.00 O ATOM 218 CB PHE X 17 25.054 -2.158 17.113 1.00 0.00 C ATOM 219 CG PHE X 17 24.794 -1.944 18.587 1.00 0.00 C ATOM 220 CD1 PHE X 17 23.510 -2.130 19.114 1.00 0.00 C ATOM 221 CD2 PHE X 17 25.846 -1.551 19.427 1.00 0.00 C ATOM 222 CE1 PHE X 17 23.278 -1.927 20.482 1.00 0.00 C ATOM 223 CE2 PHE X 17 25.614 -1.349 20.793 1.00 0.00 C ATOM 224 CZ PHE X 17 24.330 -1.537 21.320 1.00 0.00 C ATOM 0 H PHE X 17 25.655 -1.850 14.751 1.00 0.00 H new ATOM 0 HA PHE X 17 23.558 -0.826 16.306 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.493 -3.022 16.756 1.00 0.00 H new ATOM 0 HB3 PHE X 17 26.110 -2.372 16.947 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.699 -2.430 18.467 1.00 0.00 H new ATOM 0 HD2 PHE X 17 26.836 -1.404 19.020 1.00 0.00 H new ATOM 0 HE1 PHE X 17 22.288 -2.071 20.889 1.00 0.00 H new ATOM 0 HE2 PHE X 17 26.425 -1.048 21.440 1.00 0.00 H new ATOM 0 HZ PHE X 17 24.151 -1.381 22.374 1.00 0.00 H new ATOM 234 N VAL X 18 26.518 0.507 16.924 1.00 0.00 N ATOM 235 CA VAL X 18 27.174 1.639 17.566 1.00 0.00 C ATOM 236 C VAL X 18 26.796 2.949 16.880 1.00 0.00 C ATOM 237 O VAL X 18 26.444 3.925 17.540 1.00 0.00 O ATOM 238 CB VAL X 18 28.692 1.455 17.510 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.376 2.668 18.138 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.086 0.193 18.280 1.00 0.00 C ATOM 0 H VAL X 18 27.143 -0.109 16.404 1.00 0.00 H new ATOM 0 HA VAL X 18 26.844 1.682 18.604 1.00 0.00 H new ATOM 0 HB VAL X 18 29.005 1.357 16.471 1.00 0.00 H new ATOM 0 HG11 VAL X 18 30.457 2.537 18.098 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.099 3.567 17.588 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.060 2.766 19.177 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.168 0.064 18.239 1.00 0.00 H new ATOM 0 HG22 VAL X 18 28.771 0.288 19.319 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.600 -0.673 17.831 1.00 0.00 H new ATOM 250 N CYS X 19 26.874 2.959 15.554 1.00 0.00 N ATOM 251 CA CYS X 19 26.541 4.156 14.789 1.00 0.00 C ATOM 252 C CYS X 19 25.537 3.832 13.689 1.00 0.00 C ATOM 253 O CYS X 19 25.879 3.818 12.507 1.00 0.00 O ATOM 254 CB CYS X 19 27.808 4.749 14.167 1.00 0.00 C ATOM 255 SG CYS X 19 28.970 5.206 15.479 1.00 0.00 S ATOM 0 H CYS X 19 27.162 2.160 14.990 1.00 0.00 H new ATOM 0 HA CYS X 19 26.094 4.882 15.468 1.00 0.00 H new ATOM 0 HB2 CYS X 19 28.269 4.025 13.495 1.00 0.00 H new ATOM 0 HB3 CYS X 19 27.556 5.625 13.569 1.00 0.00 H new ATOM 260 N GLY X 20 24.295 3.574 14.085 1.00 0.00 N ATOM 261 CA GLY X 20 23.249 3.254 13.118 1.00 0.00 C ATOM 262 C GLY X 20 22.839 4.489 12.324 1.00 0.00 C ATOM 263 O GLY X 20 23.162 4.613 11.142 1.00 0.00 O ATOM 0 H GLY X 20 23.989 3.580 15.058 1.00 0.00 H new ATOM 0 HA2 GLY X 20 23.604 2.481 12.436 1.00 0.00 H new ATOM 0 HA3 GLY X 20 22.381 2.847 13.637 1.00 0.00 H new ATOM 267 N ASP X 21 22.128 5.399 12.980 1.00 0.00 N ATOM 268 CA ASP X 21 21.682 6.621 12.325 1.00 0.00 C ATOM 269 C ASP X 21 22.875 7.465 11.890 1.00 0.00 C ATOM 270 O ASP X 21 22.874 8.046 10.806 1.00 0.00 O ATOM 271 CB ASP X 21 20.800 7.431 13.275 1.00 0.00 C ATOM 272 CG ASP X 21 19.452 6.741 13.451 1.00 0.00 C ATOM 273 OD1 ASP X 21 19.159 5.849 12.671 1.00 0.00 O ATOM 274 OD2 ASP X 21 18.731 7.113 14.363 1.00 0.00 O ATOM 0 H ASP X 21 21.850 5.314 13.958 1.00 0.00 H new ATOM 0 HA ASP X 21 21.107 6.346 11.441 1.00 0.00 H new ATOM 0 HB2 ASP X 21 21.293 7.536 14.241 1.00 0.00 H new ATOM 0 HB3 ASP X 21 20.654 8.437 12.881 1.00 0.00 H new ATOM 279 N ARG X 22 23.892 7.528 12.745 1.00 0.00 N ATOM 280 CA ARG X 22 25.086 8.305 12.439 1.00 0.00 C ATOM 281 C ARG X 22 25.801 7.735 11.218 1.00 0.00 C ATOM 282 O ARG X 22 26.291 8.481 10.371 1.00 0.00 O ATOM 283 CB ARG X 22 26.037 8.299 13.637 1.00 0.00 C ATOM 284 CG ARG X 22 25.440 9.142 14.763 1.00 0.00 C ATOM 285 CD ARG X 22 26.487 9.339 15.862 1.00 0.00 C ATOM 286 NE ARG X 22 26.747 8.072 16.535 1.00 0.00 N ATOM 287 CZ ARG X 22 25.966 7.637 17.527 1.00 0.00 C ATOM 288 NH1 ARG X 22 24.926 8.333 17.920 1.00 0.00 N ATOM 289 NH2 ARG X 22 26.234 6.501 18.110 1.00 0.00 N ATOM 0 H ARG X 22 23.913 7.054 13.648 1.00 0.00 H new ATOM 0 HA ARG X 22 24.781 9.329 12.222 1.00 0.00 H new ATOM 0 HB2 ARG X 22 26.201 7.277 13.980 1.00 0.00 H new ATOM 0 HB3 ARG X 22 27.009 8.697 13.346 1.00 0.00 H new ATOM 0 HG2 ARG X 22 25.117 10.108 14.376 1.00 0.00 H new ATOM 0 HG3 ARG X 22 24.557 8.650 15.171 1.00 0.00 H new ATOM 0 HD2 ARG X 22 27.410 9.728 15.431 1.00 0.00 H new ATOM 0 HD3 ARG X 22 26.136 10.078 16.582 1.00 0.00 H new ATOM 0 HE ARG X 22 27.543 7.505 16.242 1.00 0.00 H new ATOM 0 HH11 ARG X 22 24.705 9.219 17.466 1.00 0.00 H new ATOM 0 HH12 ARG X 22 24.339 7.988 18.679 1.00 0.00 H new ATOM 0 HH21 ARG X 22 27.037 5.950 17.808 1.00 0.00 H new ATOM 0 HH22 ARG X 22 25.641 6.164 18.868 1.00 0.00 H new ATOM 303 N GLY X 23 25.856 6.411 11.137 1.00 0.00 N ATOM 304 CA GLY X 23 26.516 5.750 10.017 1.00 0.00 C ATOM 305 C GLY X 23 28.014 5.619 10.270 1.00 0.00 C ATOM 306 O GLY X 23 28.535 6.128 11.262 1.00 0.00 O ATOM 0 H GLY X 23 25.455 5.777 11.828 1.00 0.00 H new ATOM 0 HA2 GLY X 23 26.081 4.762 9.865 1.00 0.00 H new ATOM 0 HA3 GLY X 23 26.346 6.318 9.102 1.00 0.00 H new ATOM 310 N PHE X 24 28.703 4.934 9.363 1.00 0.00 N ATOM 311 CA PHE X 24 30.144 4.742 9.494 1.00 0.00 C ATOM 312 C PHE X 24 30.785 4.524 8.130 1.00 0.00 C ATOM 313 O PHE X 24 30.111 4.159 7.167 1.00 0.00 O ATOM 314 CB PHE X 24 30.423 3.541 10.399 1.00 0.00 C ATOM 315 CG PHE X 24 29.804 2.302 9.802 1.00 0.00 C ATOM 316 CD1 PHE X 24 30.571 1.454 8.994 1.00 0.00 C ATOM 317 CD2 PHE X 24 28.460 2.007 10.051 1.00 0.00 C ATOM 318 CE1 PHE X 24 29.991 0.309 8.439 1.00 0.00 C ATOM 319 CE2 PHE X 24 27.881 0.863 9.495 1.00 0.00 C ATOM 320 CZ PHE X 24 28.645 0.013 8.690 1.00 0.00 C ATOM 0 H PHE X 24 28.291 4.505 8.534 1.00 0.00 H new ATOM 0 HA PHE X 24 30.576 5.639 9.937 1.00 0.00 H new ATOM 0 HB2 PHE X 24 31.498 3.403 10.515 1.00 0.00 H new ATOM 0 HB3 PHE X 24 30.015 3.720 11.394 1.00 0.00 H new ATOM 0 HD1 PHE X 24 31.608 1.684 8.800 1.00 0.00 H new ATOM 0 HD2 PHE X 24 27.869 2.663 10.673 1.00 0.00 H new ATOM 0 HE1 PHE X 24 30.581 -0.347 7.817 1.00 0.00 H new ATOM 0 HE2 PHE X 24 26.843 0.636 9.687 1.00 0.00 H new ATOM 0 HZ PHE X 24 28.198 -0.872 8.262 1.00 0.00 H new ATOM 330 N TYR X 25 32.092 4.748 8.054 1.00 0.00 N ATOM 331 CA TYR X 25 32.814 4.571 6.799 1.00 0.00 C ATOM 332 C TYR X 25 34.266 4.189 7.068 1.00 0.00 C ATOM 333 O TYR X 25 34.775 4.376 8.174 1.00 0.00 O ATOM 334 CB TYR X 25 32.771 5.864 5.981 1.00 0.00 C ATOM 335 CG TYR X 25 33.577 6.932 6.680 1.00 0.00 C ATOM 336 CD1 TYR X 25 34.929 7.107 6.363 1.00 0.00 C ATOM 337 CD2 TYR X 25 32.975 7.745 7.646 1.00 0.00 C ATOM 338 CE1 TYR X 25 35.678 8.096 7.011 1.00 0.00 C ATOM 339 CE2 TYR X 25 33.724 8.734 8.295 1.00 0.00 C ATOM 340 CZ TYR X 25 35.076 8.908 7.977 1.00 0.00 C ATOM 341 OH TYR X 25 35.814 9.884 8.615 1.00 0.00 O ATOM 0 H TYR X 25 32.669 5.050 8.839 1.00 0.00 H new ATOM 0 HA TYR X 25 32.334 3.770 6.237 1.00 0.00 H new ATOM 0 HB2 TYR X 25 33.170 5.688 4.982 1.00 0.00 H new ATOM 0 HB3 TYR X 25 31.740 6.194 5.858 1.00 0.00 H new ATOM 0 HD1 TYR X 25 35.394 6.479 5.618 1.00 0.00 H new ATOM 0 HD2 TYR X 25 31.932 7.610 7.891 1.00 0.00 H new ATOM 0 HE1 TYR X 25 36.721 8.232 6.765 1.00 0.00 H new ATOM 0 HE2 TYR X 25 33.259 9.362 9.040 1.00 0.00 H new ATOM 0 HH TYR X 25 35.244 10.358 9.256 1.00 0.00 H new ATOM 613 N ILE X 44 41.777 -1.544 10.380 1.00 0.00 N ATOM 614 CA ILE X 44 40.679 -1.525 11.334 1.00 0.00 C ATOM 615 C ILE X 44 39.935 -2.854 11.328 1.00 0.00 C ATOM 616 O ILE X 44 39.647 -3.420 12.384 1.00 0.00 O ATOM 617 CB ILE X 44 39.713 -0.395 10.983 1.00 0.00 C ATOM 618 CG1 ILE X 44 40.380 0.955 11.252 1.00 0.00 C ATOM 619 CG2 ILE X 44 38.460 -0.522 11.833 1.00 0.00 C ATOM 620 CD1 ILE X 44 39.533 2.075 10.643 1.00 0.00 C ATOM 0 HA ILE X 44 41.089 -1.362 12.331 1.00 0.00 H new ATOM 0 HB ILE X 44 39.446 -0.460 9.928 1.00 0.00 H new ATOM 0 HG12 ILE X 44 40.490 1.111 12.325 1.00 0.00 H new ATOM 0 HG13 ILE X 44 41.382 0.969 10.824 1.00 0.00 H new ATOM 0 HG21 ILE X 44 37.769 0.283 11.585 1.00 0.00 H new ATOM 0 HG22 ILE X 44 37.983 -1.483 11.637 1.00 0.00 H new ATOM 0 HG23 ILE X 44 38.728 -0.458 12.888 1.00 0.00 H new ATOM 0 HD11 ILE X 44 40.009 3.037 10.835 1.00 0.00 H new ATOM 0 HD12 ILE X 44 39.446 1.922 9.567 1.00 0.00 H new ATOM 0 HD13 ILE X 44 38.540 2.065 11.092 1.00 0.00 H new ATOM 632 N VAL X 45 39.627 -3.348 10.132 1.00 0.00 N ATOM 633 CA VAL X 45 38.917 -4.615 9.998 1.00 0.00 C ATOM 634 C VAL X 45 39.726 -5.750 10.601 1.00 0.00 C ATOM 635 O VAL X 45 39.189 -6.584 11.323 1.00 0.00 O ATOM 636 CB VAL X 45 38.648 -4.913 8.525 1.00 0.00 C ATOM 637 CG1 VAL X 45 38.155 -6.357 8.379 1.00 0.00 C ATOM 638 CG2 VAL X 45 37.571 -3.956 8.005 1.00 0.00 C ATOM 0 H VAL X 45 39.856 -2.894 9.248 1.00 0.00 H new ATOM 0 HA VAL X 45 37.970 -4.532 10.532 1.00 0.00 H new ATOM 0 HB VAL X 45 39.566 -4.781 7.952 1.00 0.00 H new ATOM 0 HG11 VAL X 45 37.962 -6.571 7.328 1.00 0.00 H new ATOM 0 HG12 VAL X 45 38.916 -7.041 8.755 1.00 0.00 H new ATOM 0 HG13 VAL X 45 37.236 -6.487 8.950 1.00 0.00 H new ATOM 0 HG21 VAL X 45 37.376 -4.165 6.953 1.00 0.00 H new ATOM 0 HG22 VAL X 45 36.654 -4.093 8.579 1.00 0.00 H new ATOM 0 HG23 VAL X 45 37.916 -2.927 8.112 1.00 0.00 H new ATOM 648 N ASP X 46 41.016 -5.775 10.297 1.00 0.00 N ATOM 649 CA ASP X 46 41.889 -6.817 10.815 1.00 0.00 C ATOM 650 C ASP X 46 41.967 -6.749 12.334 1.00 0.00 C ATOM 651 O ASP X 46 41.989 -7.778 12.999 1.00 0.00 O ATOM 652 CB ASP X 46 43.296 -6.667 10.229 1.00 0.00 C ATOM 653 CG ASP X 46 44.150 -7.884 10.578 1.00 0.00 C ATOM 654 OD1 ASP X 46 44.127 -8.296 11.726 1.00 0.00 O ATOM 655 OD2 ASP X 46 44.812 -8.390 9.686 1.00 0.00 O ATOM 0 H ASP X 46 41.478 -5.090 9.698 1.00 0.00 H new ATOM 0 HA ASP X 46 41.474 -7.782 10.524 1.00 0.00 H new ATOM 0 HB2 ASP X 46 43.236 -6.555 9.146 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.764 -5.763 10.617 1.00 0.00 H new ATOM 660 N GLU X 47 42.033 -5.538 12.878 1.00 0.00 N ATOM 661 CA GLU X 47 42.140 -5.387 14.323 1.00 0.00 C ATOM 662 C GLU X 47 40.929 -5.977 15.037 1.00 0.00 C ATOM 663 O GLU X 47 41.077 -6.777 15.961 1.00 0.00 O ATOM 664 CB GLU X 47 42.237 -3.898 14.662 1.00 0.00 C ATOM 665 CG GLU X 47 42.332 -3.710 16.179 1.00 0.00 C ATOM 666 CD GLU X 47 43.592 -4.384 16.702 1.00 0.00 C ATOM 667 OE1 GLU X 47 44.492 -4.601 15.908 1.00 0.00 O ATOM 668 OE2 GLU X 47 43.638 -4.677 17.885 1.00 0.00 O ATOM 0 H GLU X 47 42.015 -4.664 12.352 1.00 0.00 H new ATOM 0 HA GLU X 47 43.030 -5.921 14.657 1.00 0.00 H new ATOM 0 HB2 GLU X 47 43.111 -3.463 14.178 1.00 0.00 H new ATOM 0 HB3 GLU X 47 41.364 -3.371 14.276 1.00 0.00 H new ATOM 0 HG2 GLU X 47 42.348 -2.648 16.423 1.00 0.00 H new ATOM 0 HG3 GLU X 47 41.453 -4.135 16.663 1.00 0.00 H new ATOM 675 N CYS X 48 39.736 -5.577 14.609 1.00 0.00 N ATOM 676 CA CYS X 48 38.510 -6.072 15.224 1.00 0.00 C ATOM 677 C CYS X 48 38.271 -7.538 14.872 1.00 0.00 C ATOM 678 O CYS X 48 37.832 -8.326 15.710 1.00 0.00 O ATOM 679 CB CYS X 48 37.316 -5.245 14.752 1.00 0.00 C ATOM 680 SG CYS X 48 37.444 -3.570 15.426 1.00 0.00 S ATOM 0 H CYS X 48 39.592 -4.917 13.845 1.00 0.00 H new ATOM 0 HA CYS X 48 38.620 -5.983 16.305 1.00 0.00 H new ATOM 0 HB2 CYS X 48 37.291 -5.210 13.663 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.385 -5.710 15.077 1.00 0.00 H new ATOM 685 N CYS X 49 38.547 -7.888 13.619 1.00 0.00 N ATOM 686 CA CYS X 49 38.345 -9.254 13.153 1.00 0.00 C ATOM 687 C CYS X 49 39.221 -10.233 13.926 1.00 0.00 C ATOM 688 O CYS X 49 38.748 -11.270 14.388 1.00 0.00 O ATOM 689 CB CYS X 49 38.662 -9.349 11.657 1.00 0.00 C ATOM 690 SG CYS X 49 38.331 -11.032 11.074 1.00 0.00 S ATOM 0 H CYS X 49 38.909 -7.248 12.912 1.00 0.00 H new ATOM 0 HA CYS X 49 37.301 -9.518 13.323 1.00 0.00 H new ATOM 0 HB2 CYS X 49 38.056 -8.634 11.100 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.706 -9.090 11.478 1.00 0.00 H new ATOM 695 N PHE X 50 40.500 -9.899 14.059 1.00 0.00 N ATOM 696 CA PHE X 50 41.428 -10.765 14.772 1.00 0.00 C ATOM 697 C PHE X 50 41.384 -10.476 16.271 1.00 0.00 C ATOM 698 O PHE X 50 40.882 -11.279 17.055 1.00 0.00 O ATOM 699 CB PHE X 50 42.844 -10.538 14.238 1.00 0.00 C ATOM 700 CG PHE X 50 42.980 -11.201 12.888 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.456 -10.572 11.751 1.00 0.00 C ATOM 702 CD2 PHE X 50 43.635 -12.431 12.770 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.586 -11.174 10.493 1.00 0.00 C ATOM 704 CE2 PHE X 50 43.765 -13.035 11.512 1.00 0.00 C ATOM 705 CZ PHE X 50 43.241 -12.407 10.374 1.00 0.00 C ATOM 0 H PHE X 50 40.913 -9.044 13.686 1.00 0.00 H new ATOM 0 HA PHE X 50 41.139 -11.804 14.613 1.00 0.00 H new ATOM 0 HB2 PHE X 50 43.047 -9.470 14.154 1.00 0.00 H new ATOM 0 HB3 PHE X 50 43.577 -10.948 14.933 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.951 -9.622 11.845 1.00 0.00 H new ATOM 0 HD2 PHE X 50 44.040 -12.915 13.647 1.00 0.00 H new ATOM 0 HE1 PHE X 50 42.182 -10.689 9.617 1.00 0.00 H new ATOM 0 HE2 PHE X 50 44.270 -13.985 11.419 1.00 0.00 H new ATOM 0 HZ PHE X 50 43.342 -12.873 9.405 1.00 0.00 H new ATOM 715 N ARG X 51 41.916 -9.320 16.657 1.00 0.00 N ATOM 716 CA ARG X 51 41.938 -8.926 18.060 1.00 0.00 C ATOM 717 C ARG X 51 40.588 -8.362 18.481 1.00 0.00 C ATOM 718 O ARG X 51 39.747 -8.043 17.643 1.00 0.00 O ATOM 719 CB ARG X 51 43.031 -7.881 18.299 1.00 0.00 C ATOM 720 CG ARG X 51 44.401 -8.562 18.275 1.00 0.00 C ATOM 721 CD ARG X 51 45.472 -7.570 18.732 1.00 0.00 C ATOM 722 NE ARG X 51 45.726 -6.589 17.684 1.00 0.00 N ATOM 723 CZ ARG X 51 46.547 -6.859 16.665 1.00 0.00 C ATOM 724 NH1 ARG X 51 47.140 -8.025 16.570 1.00 0.00 N ATOM 725 NH2 ARG X 51 46.761 -5.956 15.747 1.00 0.00 N ATOM 0 H ARG X 51 42.336 -8.643 16.020 1.00 0.00 H new ATOM 0 HA ARG X 51 42.151 -9.811 18.659 1.00 0.00 H new ATOM 0 HB2 ARG X 51 42.984 -7.108 17.532 1.00 0.00 H new ATOM 0 HB3 ARG X 51 42.875 -7.388 19.259 1.00 0.00 H new ATOM 0 HG2 ARG X 51 44.396 -9.435 18.928 1.00 0.00 H new ATOM 0 HG3 ARG X 51 44.625 -8.917 17.269 1.00 0.00 H new ATOM 0 HD2 ARG X 51 45.147 -7.066 19.642 1.00 0.00 H new ATOM 0 HD3 ARG X 51 46.392 -8.102 18.974 1.00 0.00 H new ATOM 0 HE ARG X 51 45.268 -5.679 17.730 1.00 0.00 H new ATOM 0 HH11 ARG X 51 46.977 -8.739 17.279 1.00 0.00 H new ATOM 0 HH12 ARG X 51 47.764 -8.217 15.787 1.00 0.00 H new ATOM 0 HH21 ARG X 51 46.302 -5.047 15.809 1.00 0.00 H new ATOM 0 HH22 ARG X 51 47.387 -6.159 14.968 1.00 0.00 H new ATOM 739 N SER X 52 40.382 -8.240 19.786 1.00 0.00 N ATOM 740 CA SER X 52 39.127 -7.708 20.297 1.00 0.00 C ATOM 741 C SER X 52 39.230 -6.199 20.493 1.00 0.00 C ATOM 742 O SER X 52 39.628 -5.728 21.558 1.00 0.00 O ATOM 743 CB SER X 52 38.783 -8.376 21.627 1.00 0.00 C ATOM 744 OG SER X 52 38.525 -9.756 21.407 1.00 0.00 O ATOM 0 H SER X 52 41.060 -8.499 20.503 1.00 0.00 H new ATOM 0 HA SER X 52 38.340 -7.917 19.573 1.00 0.00 H new ATOM 0 HB2 SER X 52 39.606 -8.256 22.331 1.00 0.00 H new ATOM 0 HB3 SER X 52 37.911 -7.898 22.072 1.00 0.00 H new ATOM 0 HG SER X 52 38.306 -10.188 22.259 1.00 0.00 H new ATOM 750 N CYS X 53 38.866 -5.444 19.460 1.00 0.00 N ATOM 751 CA CYS X 53 38.921 -3.990 19.535 1.00 0.00 C ATOM 752 C CYS X 53 37.807 -3.457 20.430 1.00 0.00 C ATOM 753 O CYS X 53 36.718 -4.027 20.486 1.00 0.00 O ATOM 754 CB CYS X 53 38.794 -3.392 18.130 1.00 0.00 C ATOM 755 SG CYS X 53 37.188 -3.826 17.414 1.00 0.00 S ATOM 0 H CYS X 53 38.533 -5.812 18.569 1.00 0.00 H new ATOM 0 HA CYS X 53 39.880 -3.699 19.965 1.00 0.00 H new ATOM 0 HB2 CYS X 53 38.900 -2.308 18.176 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.597 -3.764 17.494 1.00 0.00 H new ATOM 760 N ASP X 54 38.088 -2.360 21.126 1.00 0.00 N ATOM 761 CA ASP X 54 37.103 -1.758 22.016 1.00 0.00 C ATOM 762 C ASP X 54 35.978 -1.102 21.219 1.00 0.00 C ATOM 763 O ASP X 54 36.204 -0.559 20.137 1.00 0.00 O ATOM 764 CB ASP X 54 37.773 -0.712 22.908 1.00 0.00 C ATOM 765 CG ASP X 54 38.660 -1.400 23.942 1.00 0.00 C ATOM 766 OD1 ASP X 54 38.539 -2.605 24.090 1.00 0.00 O ATOM 767 OD2 ASP X 54 39.448 -0.712 24.569 1.00 0.00 O ATOM 0 H ASP X 54 38.984 -1.873 21.091 1.00 0.00 H new ATOM 0 HA ASP X 54 36.678 -2.548 22.635 1.00 0.00 H new ATOM 0 HB2 ASP X 54 38.369 -0.032 22.300 1.00 0.00 H new ATOM 0 HB3 ASP X 54 37.015 -0.110 23.409 1.00 0.00 H new ATOM 772 N LEU X 55 34.769 -1.153 21.763 1.00 0.00 N ATOM 773 CA LEU X 55 33.617 -0.554 21.098 1.00 0.00 C ATOM 774 C LEU X 55 33.797 0.955 20.980 1.00 0.00 C ATOM 775 O LEU X 55 33.448 1.555 19.964 1.00 0.00 O ATOM 776 CB LEU X 55 32.341 -0.863 21.884 1.00 0.00 C ATOM 777 CG LEU X 55 32.011 -2.354 21.763 1.00 0.00 C ATOM 778 CD1 LEU X 55 30.899 -2.710 22.751 1.00 0.00 C ATOM 779 CD2 LEU X 55 31.543 -2.664 20.335 1.00 0.00 C ATOM 0 H LEU X 55 34.560 -1.599 22.656 1.00 0.00 H new ATOM 0 HA LEU X 55 33.534 -0.977 20.097 1.00 0.00 H new ATOM 0 HB2 LEU X 55 32.473 -0.593 22.932 1.00 0.00 H new ATOM 0 HB3 LEU X 55 31.513 -0.265 21.503 1.00 0.00 H new ATOM 0 HG LEU X 55 32.901 -2.941 21.987 1.00 0.00 H new ATOM 0 HD11 LEU X 55 30.663 -3.771 22.666 1.00 0.00 H new ATOM 0 HD12 LEU X 55 31.231 -2.492 23.766 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.010 -2.121 22.526 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.309 -3.725 20.251 1.00 0.00 H new ATOM 0 HD22 LEU X 55 30.653 -2.077 20.108 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.334 -2.410 19.630 1.00 0.00 H new ATOM 791 N ARG X 56 34.349 1.563 22.025 1.00 0.00 N ATOM 792 CA ARG X 56 34.570 3.003 22.024 1.00 0.00 C ATOM 793 C ARG X 56 35.491 3.402 20.872 1.00 0.00 C ATOM 794 O ARG X 56 35.212 4.361 20.153 1.00 0.00 O ATOM 795 CB ARG X 56 35.190 3.437 23.353 1.00 0.00 C ATOM 796 CG ARG X 56 35.399 4.950 23.346 1.00 0.00 C ATOM 797 CD ARG X 56 35.908 5.398 24.713 1.00 0.00 C ATOM 798 NE ARG X 56 37.205 4.794 24.998 1.00 0.00 N ATOM 799 CZ ARG X 56 37.779 4.914 26.195 1.00 0.00 C ATOM 800 NH1 ARG X 56 37.189 5.585 27.154 1.00 0.00 N ATOM 801 NH2 ARG X 56 38.939 4.361 26.415 1.00 0.00 N ATOM 0 H ARG X 56 34.649 1.086 22.875 1.00 0.00 H new ATOM 0 HA ARG X 56 33.609 3.501 21.894 1.00 0.00 H new ATOM 0 HB2 ARG X 56 34.540 3.153 24.180 1.00 0.00 H new ATOM 0 HB3 ARG X 56 36.142 2.928 23.506 1.00 0.00 H new ATOM 0 HG2 ARG X 56 36.114 5.226 22.571 1.00 0.00 H new ATOM 0 HG3 ARG X 56 34.463 5.456 23.110 1.00 0.00 H new ATOM 0 HD2 ARG X 56 35.993 6.484 24.738 1.00 0.00 H new ATOM 0 HD3 ARG X 56 35.192 5.116 25.485 1.00 0.00 H new ATOM 0 HE ARG X 56 37.683 4.269 24.266 1.00 0.00 H new ATOM 0 HH11 ARG X 56 36.282 6.021 26.988 1.00 0.00 H new ATOM 0 HH12 ARG X 56 37.637 5.671 28.066 1.00 0.00 H new ATOM 0 HH21 ARG X 56 39.404 3.839 25.672 1.00 0.00 H new ATOM 0 HH22 ARG X 56 39.381 4.451 27.330 1.00 0.00 H new ATOM 815 N ARG X 57 36.583 2.654 20.689 1.00 0.00 N ATOM 816 CA ARG X 57 37.513 2.934 19.618 1.00 0.00 C ATOM 817 C ARG X 57 36.827 2.774 18.269 1.00 0.00 C ATOM 818 O ARG X 57 37.062 3.546 17.348 1.00 0.00 O ATOM 819 CB ARG X 57 38.699 1.983 19.716 1.00 0.00 C ATOM 820 CG ARG X 57 39.635 2.240 18.550 1.00 0.00 C ATOM 821 CD ARG X 57 40.897 1.409 18.728 1.00 0.00 C ATOM 822 NE ARG X 57 41.740 1.960 19.785 1.00 0.00 N ATOM 823 CZ ARG X 57 42.895 1.382 20.125 1.00 0.00 C ATOM 824 NH1 ARG X 57 43.308 0.298 19.515 1.00 0.00 N ATOM 825 NH2 ARG X 57 43.623 1.905 21.073 1.00 0.00 N ATOM 0 H ARG X 57 36.834 1.856 21.272 1.00 0.00 H new ATOM 0 HA ARG X 57 37.864 3.962 19.709 1.00 0.00 H new ATOM 0 HB2 ARG X 57 39.224 2.131 20.660 1.00 0.00 H new ATOM 0 HB3 ARG X 57 38.355 0.949 19.702 1.00 0.00 H new ATOM 0 HG2 ARG X 57 39.145 1.982 17.611 1.00 0.00 H new ATOM 0 HG3 ARG X 57 39.887 3.299 18.497 1.00 0.00 H new ATOM 0 HD2 ARG X 57 40.629 0.381 18.970 1.00 0.00 H new ATOM 0 HD3 ARG X 57 41.454 1.381 17.791 1.00 0.00 H new ATOM 0 HE ARG X 57 41.441 2.804 20.274 1.00 0.00 H new ATOM 0 HH11 ARG X 57 42.745 -0.114 18.771 1.00 0.00 H new ATOM 0 HH12 ARG X 57 44.192 -0.133 19.784 1.00 0.00 H new ATOM 0 HH21 ARG X 57 43.309 2.750 21.550 1.00 0.00 H new ATOM 0 HH22 ARG X 57 44.506 1.469 21.338 1.00 0.00 H new ATOM 839 N LEU X 58 35.978 1.760 18.159 1.00 0.00 N ATOM 840 CA LEU X 58 35.270 1.504 16.911 1.00 0.00 C ATOM 841 C LEU X 58 34.425 2.711 16.519 1.00 0.00 C ATOM 842 O LEU X 58 34.294 3.032 15.338 1.00 0.00 O ATOM 843 CB LEU X 58 34.369 0.276 17.057 1.00 0.00 C ATOM 844 CG LEU X 58 33.830 -0.134 15.684 1.00 0.00 C ATOM 845 CD1 LEU X 58 34.925 -0.852 14.887 1.00 0.00 C ATOM 846 CD2 LEU X 58 32.639 -1.072 15.866 1.00 0.00 C ATOM 0 H LEU X 58 35.764 1.106 18.912 1.00 0.00 H new ATOM 0 HA LEU X 58 36.008 1.319 16.131 1.00 0.00 H new ATOM 0 HB2 LEU X 58 34.929 -0.548 17.499 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.542 0.498 17.732 1.00 0.00 H new ATOM 0 HG LEU X 58 33.517 0.758 15.141 1.00 0.00 H new ATOM 0 HD11 LEU X 58 34.535 -1.141 13.911 1.00 0.00 H new ATOM 0 HD12 LEU X 58 35.776 -0.184 14.754 1.00 0.00 H new ATOM 0 HD13 LEU X 58 35.244 -1.743 15.428 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.254 -1.365 14.889 1.00 0.00 H new ATOM 0 HD22 LEU X 58 32.956 -1.960 16.412 1.00 0.00 H new ATOM 0 HD23 LEU X 58 31.856 -0.561 16.426 1.00 0.00 H new ATOM 858 N ASP X 59 33.846 3.369 17.518 1.00 0.00 N ATOM 859 CA ASP X 59 33.009 4.541 17.273 1.00 0.00 C ATOM 860 C ASP X 59 33.786 5.605 16.494 1.00 0.00 C ATOM 861 O ASP X 59 33.198 6.481 15.863 1.00 0.00 O ATOM 862 CB ASP X 59 32.530 5.131 18.601 1.00 0.00 C ATOM 863 CG ASP X 59 31.420 6.148 18.349 1.00 0.00 C ATOM 864 OD1 ASP X 59 31.074 6.346 17.197 1.00 0.00 O ATOM 865 OD2 ASP X 59 30.933 6.712 19.315 1.00 0.00 O ATOM 0 H ASP X 59 33.939 3.113 18.501 1.00 0.00 H new ATOM 0 HA ASP X 59 32.148 4.229 16.682 1.00 0.00 H new ATOM 0 HB2 ASP X 59 32.165 4.336 19.251 1.00 0.00 H new ATOM 0 HB3 ASP X 59 33.362 5.609 19.118 1.00 0.00 H new ATOM 870 N MET X 60 35.110 5.526 16.546 1.00 0.00 N ATOM 871 CA MET X 60 35.957 6.486 15.846 1.00 0.00 C ATOM 872 C MET X 60 35.708 6.427 14.347 1.00 0.00 C ATOM 873 O MET X 60 35.748 7.447 13.660 1.00 0.00 O ATOM 874 CB MET X 60 37.424 6.186 16.119 1.00 0.00 C ATOM 875 CG MET X 60 37.745 6.499 17.581 1.00 0.00 C ATOM 876 SD MET X 60 37.732 8.293 17.823 1.00 0.00 S ATOM 877 CE MET X 60 39.337 8.639 17.053 1.00 0.00 C ATOM 0 H MET X 60 35.620 4.810 17.063 1.00 0.00 H new ATOM 0 HA MET X 60 35.712 7.484 16.211 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.638 5.139 15.905 1.00 0.00 H new ATOM 0 HB3 MET X 60 38.057 6.782 15.461 1.00 0.00 H new ATOM 0 HG2 MET X 60 37.013 6.026 18.236 1.00 0.00 H new ATOM 0 HG3 MET X 60 38.720 6.091 17.847 1.00 0.00 H new ATOM 0 HE1 MET X 60 40.009 9.073 17.793 1.00 0.00 H new ATOM 0 HE2 MET X 60 39.766 7.712 16.673 1.00 0.00 H new ATOM 0 HE3 MET X 60 39.202 9.340 16.230 1.00 0.00 H new ATOM 887 N TYR X 61 35.464 5.225 13.837 1.00 0.00 N ATOM 888 CA TYR X 61 35.227 5.046 12.405 1.00 0.00 C ATOM 889 C TYR X 61 33.781 5.397 12.026 1.00 0.00 C ATOM 890 O TYR X 61 33.264 4.913 11.016 1.00 0.00 O ATOM 891 CB TYR X 61 35.520 3.597 12.007 1.00 0.00 C ATOM 892 CG TYR X 61 36.710 3.093 12.793 1.00 0.00 C ATOM 893 CD1 TYR X 61 36.632 1.872 13.467 1.00 0.00 C ATOM 894 CD2 TYR X 61 37.886 3.853 12.852 1.00 0.00 C ATOM 895 CE1 TYR X 61 37.731 1.406 14.199 1.00 0.00 C ATOM 896 CE2 TYR X 61 38.984 3.389 13.587 1.00 0.00 C ATOM 897 CZ TYR X 61 38.906 2.163 14.260 1.00 0.00 C ATOM 898 OH TYR X 61 39.988 1.700 14.982 1.00 0.00 O ATOM 0 H TYR X 61 35.425 4.366 14.386 1.00 0.00 H new ATOM 0 HA TYR X 61 35.894 5.721 11.869 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.649 2.971 12.202 1.00 0.00 H new ATOM 0 HB3 TYR X 61 35.723 3.536 10.938 1.00 0.00 H new ATOM 0 HD1 TYR X 61 35.725 1.288 13.424 1.00 0.00 H new ATOM 0 HD2 TYR X 61 37.945 4.797 12.330 1.00 0.00 H new ATOM 0 HE1 TYR X 61 37.671 0.460 14.717 1.00 0.00 H new ATOM 0 HE2 TYR X 61 39.890 3.976 13.635 1.00 0.00 H new ATOM 0 HH TYR X 61 40.723 2.345 14.920 1.00 0.00 H new ATOM 908 N CYS X 62 33.142 6.245 12.830 1.00 0.00 N ATOM 909 CA CYS X 62 31.774 6.661 12.566 1.00 0.00 C ATOM 910 C CYS X 62 31.767 8.003 11.845 1.00 0.00 C ATOM 911 O CYS X 62 32.723 8.774 11.935 1.00 0.00 O ATOM 912 CB CYS X 62 31.001 6.776 13.881 1.00 0.00 C ATOM 913 SG CYS X 62 30.783 5.129 14.594 1.00 0.00 S ATOM 0 H CYS X 62 33.553 6.655 13.669 1.00 0.00 H new ATOM 0 HA CYS X 62 31.294 5.915 11.933 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.540 7.418 14.578 1.00 0.00 H new ATOM 0 HB3 CYS X 62 30.030 7.240 13.706 1.00 0.00 H new ATOM 918 N ALA X 63 30.684 8.272 11.125 1.00 0.00 N ATOM 919 CA ALA X 63 30.563 9.513 10.385 1.00 0.00 C ATOM 920 C ALA X 63 30.524 10.707 11.340 1.00 0.00 C ATOM 921 O ALA X 63 30.147 10.572 12.503 1.00 0.00 O ATOM 922 CB ALA X 63 29.286 9.493 9.542 1.00 0.00 C ATOM 0 H ALA X 63 29.882 7.647 11.041 1.00 0.00 H new ATOM 0 HA ALA X 63 31.431 9.612 9.733 1.00 0.00 H new ATOM 0 HB1 ALA X 63 29.201 10.428 8.988 1.00 0.00 H new ATOM 0 HB2 ALA X 63 29.326 8.659 8.841 1.00 0.00 H new ATOM 0 HB3 ALA X 63 28.421 9.378 10.195 1.00 0.00 H new