USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 330 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 -36:sc= 0.222 USER MOD Single : A 16 THR OG1 : rot 73:sc= 0.486 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.544 K(o=-0.54,f=-2) USER MOD Single : A 52 SER OG : rot 180:sc= 0.14 USER MOD Single : A 60 THR OG1 : rot -74:sc= 1.18 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.030 6.467 4.990 1.00 25.00 N ATOM 99 CA THR A 7 10.963 6.249 6.088 1.00 25.00 C ATOM 100 C THR A 7 11.264 7.576 6.715 1.00 25.00 C ATOM 101 O THR A 7 11.116 8.626 6.083 1.00 25.00 O ATOM 102 CB THR A 7 12.294 5.635 5.587 1.00 25.00 C ATOM 103 OG1 THR A 7 12.769 6.383 4.465 1.00 25.00 O ATOM 104 CG2 THR A 7 12.106 4.207 5.145 1.00 25.00 C ATOM 0 HA THR A 7 10.509 5.559 6.799 1.00 25.00 H new ATOM 0 HB THR A 7 13.006 5.666 6.412 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.008 6.674 3.920 1.00 25.00 H new ATOM 0 HG21 THR A 7 13.058 3.805 4.799 1.00 25.00 H new ATOM 0 HG22 THR A 7 11.743 3.612 5.983 1.00 25.00 H new ATOM 0 HG23 THR A 7 11.380 4.170 4.333 1.00 25.00 H new ATOM 112 N LEU A 8 11.634 7.526 7.983 1.00 25.00 N ATOM 113 CA LEU A 8 11.867 8.717 8.761 1.00 25.00 C ATOM 114 C LEU A 8 13.149 8.647 9.524 1.00 25.00 C ATOM 115 O LEU A 8 13.525 7.623 10.070 1.00 25.00 O ATOM 116 CB LEU A 8 10.804 8.893 9.814 1.00 25.00 C ATOM 117 CG LEU A 8 9.356 9.209 9.499 1.00 25.00 C ATOM 118 CD1 LEU A 8 9.179 10.173 8.357 1.00 25.00 C ATOM 119 CD2 LEU A 8 8.569 7.991 9.334 1.00 25.00 C ATOM 0 H LEU A 8 11.780 6.657 8.496 1.00 25.00 H new ATOM 0 HA LEU A 8 11.877 9.533 8.038 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.797 7.973 10.399 1.00 25.00 H new ATOM 0 HB3 LEU A 8 11.154 9.687 10.473 1.00 25.00 H new ATOM 0 HG LEU A 8 8.965 9.736 10.369 1.00 25.00 H new ATOM 0 HD11 LEU A 8 8.116 10.350 8.191 1.00 25.00 H new ATOM 0 HD12 LEU A 8 9.671 11.116 8.597 1.00 25.00 H new ATOM 0 HD13 LEU A 8 9.622 9.753 7.454 1.00 25.00 H new ATOM 0 HD21 LEU A 8 7.535 8.253 9.109 1.00 25.00 H new ATOM 0 HD22 LEU A 8 8.980 7.400 8.515 1.00 25.00 H new ATOM 0 HD23 LEU A 8 8.603 7.408 10.254 1.00 25.00 H new ATOM 131 N CYS A 9 13.734 9.811 9.671 1.00 25.00 N ATOM 132 CA CYS A 9 14.950 9.986 10.444 1.00 25.00 C ATOM 133 C CYS A 9 14.835 11.305 11.191 1.00 25.00 C ATOM 134 O CYS A 9 14.066 12.186 10.791 1.00 25.00 O ATOM 135 CB CYS A 9 16.161 10.017 9.505 1.00 25.00 C ATOM 136 SG CYS A 9 16.437 8.470 8.571 1.00 25.00 S ATOM 0 H CYS A 9 13.381 10.673 9.256 1.00 25.00 H new ATOM 0 HA CYS A 9 15.082 9.162 11.146 1.00 25.00 H new ATOM 0 HB2 CYS A 9 16.035 10.836 8.797 1.00 25.00 H new ATOM 0 HB3 CYS A 9 17.053 10.237 10.091 1.00 25.00 H new ATOM 141 N GLY A 10 15.603 11.457 12.260 1.00 25.00 N ATOM 142 CA GLY A 10 15.607 12.707 13.003 1.00 25.00 C ATOM 143 C GLY A 10 14.239 13.106 13.524 1.00 25.00 C ATOM 144 O GLY A 10 13.468 12.277 14.008 1.00 25.00 O ATOM 0 H GLY A 10 16.225 10.738 12.629 1.00 25.00 H new ATOM 0 HA2 GLY A 10 16.295 12.619 13.843 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.988 13.501 12.361 1.00 25.00 H new ATOM 148 N GLY A 11 13.934 14.392 13.410 1.00 25.00 N ATOM 149 CA GLY A 11 12.667 14.918 13.893 1.00 25.00 C ATOM 150 C GLY A 11 11.450 14.450 13.116 1.00 25.00 C ATOM 151 O GLY A 11 10.352 14.478 13.639 1.00 25.00 O ATOM 0 H GLY A 11 14.547 15.089 12.987 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.546 14.634 14.938 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.705 16.007 13.861 1.00 25.00 H new ATOM 155 N GLU A 12 11.629 13.984 11.887 1.00 25.00 N ATOM 156 CA GLU A 12 10.488 13.524 11.091 1.00 25.00 C ATOM 157 C GLU A 12 9.905 12.251 11.707 1.00 25.00 C ATOM 158 O GLU A 12 8.705 12.005 11.661 1.00 25.00 O ATOM 159 CB GLU A 12 10.911 13.261 9.643 1.00 25.00 C ATOM 160 CG GLU A 12 11.567 14.456 8.956 1.00 25.00 C ATOM 161 CD GLU A 12 10.687 15.674 8.957 1.00 25.00 C ATOM 162 OE1 GLU A 12 10.888 16.635 9.640 1.00 25.00 O ATOM 163 OE2 GLU A 12 9.692 15.592 8.144 1.00 25.00 O ATOM 0 H GLU A 12 12.534 13.913 11.422 1.00 25.00 H new ATOM 0 HA GLU A 12 9.726 14.304 11.091 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.605 12.420 9.626 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.034 12.962 9.069 1.00 25.00 H new ATOM 0 HG2 GLU A 12 12.506 14.689 9.458 1.00 25.00 H new ATOM 0 HG3 GLU A 12 11.813 14.190 7.928 1.00 25.00 H new ATOM 170 N LEU A 13 10.769 11.460 12.327 1.00 25.00 N ATOM 171 CA LEU A 13 10.339 10.246 13.009 1.00 25.00 C ATOM 172 C LEU A 13 9.512 10.607 14.230 1.00 25.00 C ATOM 173 O LEU A 13 8.486 9.997 14.495 1.00 25.00 O ATOM 174 CB LEU A 13 11.570 9.417 13.401 1.00 25.00 C ATOM 175 CG LEU A 13 11.345 8.015 13.995 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.253 7.230 13.293 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.659 7.249 13.891 1.00 25.00 C ATOM 0 H LEU A 13 11.773 11.637 12.372 1.00 25.00 H new ATOM 0 HA LEU A 13 9.717 9.648 12.343 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.193 9.306 12.513 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.145 9.996 14.124 1.00 25.00 H new ATOM 0 HG LEU A 13 11.020 8.138 15.028 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.148 6.252 13.763 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.310 7.772 13.368 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.515 7.101 12.243 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.531 6.249 14.305 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.954 7.173 12.844 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.433 7.776 14.449 1.00 25.00 H new ATOM 189 N VAL A 14 9.945 11.637 14.937 1.00 25.00 N ATOM 190 CA VAL A 14 9.220 12.136 16.105 1.00 25.00 C ATOM 191 C VAL A 14 7.863 12.659 15.665 1.00 25.00 C ATOM 192 O VAL A 14 6.861 12.396 16.311 1.00 25.00 O ATOM 193 CB VAL A 14 10.028 13.266 16.808 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.195 13.971 17.886 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.305 12.679 17.417 1.00 25.00 C ATOM 0 H VAL A 14 10.800 12.150 14.725 1.00 25.00 H new ATOM 0 HA VAL A 14 9.084 11.322 16.817 1.00 25.00 H new ATOM 0 HB VAL A 14 10.291 14.014 16.060 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.793 14.753 18.354 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.310 14.415 17.430 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.889 13.247 18.641 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.870 13.470 17.909 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.041 11.914 18.147 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.913 12.235 16.629 1.00 25.00 H new ATOM 205 N ASP A 15 7.826 13.357 14.542 1.00 25.00 N ATOM 206 CA ASP A 15 6.575 13.890 14.020 1.00 25.00 C ATOM 207 C ASP A 15 5.596 12.767 13.688 1.00 25.00 C ATOM 208 O ASP A 15 4.437 12.815 14.079 1.00 25.00 O ATOM 209 CB ASP A 15 6.843 14.727 12.772 1.00 25.00 C ATOM 210 CG ASP A 15 5.629 15.512 12.337 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.002 16.160 13.202 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.312 15.498 11.130 1.00 25.00 O ATOM 0 H ASP A 15 8.646 13.569 13.974 1.00 25.00 H new ATOM 0 HA ASP A 15 6.128 14.519 14.790 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.666 15.414 12.968 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.160 14.073 11.960 1.00 25.00 H new ATOM 217 N THR A 16 6.071 11.715 13.037 1.00 25.00 N ATOM 218 CA THR A 16 5.204 10.588 12.705 1.00 25.00 C ATOM 219 C THR A 16 4.715 9.882 13.975 1.00 25.00 C ATOM 220 O THR A 16 3.550 9.513 14.086 1.00 25.00 O ATOM 221 CB THR A 16 5.944 9.597 11.798 1.00 25.00 C ATOM 222 OG1 THR A 16 6.463 10.303 10.669 1.00 25.00 O ATOM 223 CG2 THR A 16 5.014 8.523 11.287 1.00 25.00 C ATOM 0 H THR A 16 7.039 11.616 12.730 1.00 25.00 H new ATOM 0 HA THR A 16 4.334 10.972 12.172 1.00 25.00 H new ATOM 0 HB THR A 16 6.740 9.133 12.380 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.224 10.853 10.949 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.568 7.836 10.647 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.594 7.974 12.130 1.00 25.00 H new ATOM 0 HG23 THR A 16 4.208 8.982 10.714 1.00 25.00 H new ATOM 231 N LEU A 17 5.588 9.740 14.959 1.00 25.00 N ATOM 232 CA LEU A 17 5.198 9.149 16.248 1.00 25.00 C ATOM 233 C LEU A 17 4.137 9.995 16.965 1.00 25.00 C ATOM 234 O LEU A 17 3.200 9.454 17.553 1.00 25.00 O ATOM 235 CB LEU A 17 6.432 8.961 17.133 1.00 25.00 C ATOM 236 CG LEU A 17 7.267 7.733 16.738 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.719 7.917 17.119 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.721 6.460 17.396 1.00 25.00 C ATOM 0 H LEU A 17 6.567 10.021 14.900 1.00 25.00 H new ATOM 0 HA LEU A 17 4.752 8.175 16.050 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.056 9.853 17.073 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.117 8.861 18.172 1.00 25.00 H new ATOM 0 HG LEU A 17 7.197 7.628 15.655 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.286 7.033 16.828 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.121 8.791 16.607 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.797 8.059 18.197 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.331 5.607 17.099 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.752 6.569 18.480 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.691 6.299 17.077 1.00 25.00 H new ATOM 250 N GLN A 18 4.244 11.312 16.858 1.00 25.00 N ATOM 251 CA GLN A 18 3.233 12.208 17.423 1.00 25.00 C ATOM 252 C GLN A 18 1.935 12.141 16.622 1.00 25.00 C ATOM 253 O GLN A 18 0.871 12.422 17.144 1.00 25.00 O ATOM 254 CB GLN A 18 3.732 13.654 17.426 1.00 25.00 C ATOM 255 CG GLN A 18 4.823 13.925 18.457 1.00 25.00 C ATOM 256 CD GLN A 18 5.300 15.365 18.450 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.406 15.955 17.285 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 5.581 15.932 19.494 1.00 25.00 N flip ATOM 0 H GLN A 18 5.015 11.786 16.388 1.00 25.00 H new ATOM 0 HA GLN A 18 3.046 11.882 18.446 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.113 13.900 16.435 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.890 14.319 17.618 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.447 13.677 19.450 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.670 13.266 18.264 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.486 15.441 20.383 1.00 25.00 H new ATOM 0 HE22 GLN A 18 5.911 16.897 19.477 1.00 25.00 H new ATOM 267 N PHE A 19 2.012 11.770 15.356 1.00 25.00 N ATOM 268 CA PHE A 19 0.814 11.677 14.529 1.00 25.00 C ATOM 269 C PHE A 19 -0.020 10.437 14.873 1.00 25.00 C ATOM 270 O PHE A 19 -1.239 10.517 14.977 1.00 25.00 O ATOM 271 CB PHE A 19 1.205 11.653 13.047 1.00 25.00 C ATOM 272 CG PHE A 19 0.034 11.772 12.114 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.591 10.621 11.597 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.452 13.038 11.741 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.700 10.730 10.721 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.563 13.163 10.867 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.188 12.005 10.357 1.00 25.00 C ATOM 0 H PHE A 19 2.881 11.530 14.879 1.00 25.00 H new ATOM 0 HA PHE A 19 0.200 12.554 14.731 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.900 12.469 12.850 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.735 10.725 12.835 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.221 9.644 11.871 1.00 25.00 H new ATOM 0 HD2 PHE A 19 0.027 13.927 12.125 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.171 9.839 10.332 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -1.929 14.141 10.593 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.035 12.093 9.692 1.00 25.00 H new ATOM 287 N VAL A 20 0.625 9.287 15.042 1.00 25.00 N ATOM 288 CA VAL A 20 -0.116 8.029 15.259 1.00 25.00 C ATOM 289 C VAL A 20 -0.714 7.886 16.659 1.00 25.00 C ATOM 290 O VAL A 20 -1.645 7.110 16.858 1.00 25.00 O ATOM 291 CB VAL A 20 0.763 6.770 14.966 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.359 6.860 13.574 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.870 6.605 15.998 1.00 25.00 C ATOM 0 H VAL A 20 1.640 9.190 15.035 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.940 8.086 14.548 1.00 25.00 H new ATOM 0 HB VAL A 20 0.117 5.894 15.027 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.969 5.977 13.382 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.557 6.914 12.838 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.980 7.753 13.501 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.459 5.719 15.761 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.514 7.484 15.984 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.430 6.493 16.989 1.00 25.00 H new ATOM 303 N CYS A 21 -0.159 8.598 17.632 1.00 25.00 N ATOM 304 CA CYS A 21 -0.620 8.476 19.027 1.00 25.00 C ATOM 305 C CYS A 21 -0.814 9.807 19.755 1.00 25.00 C ATOM 306 O CYS A 21 -1.033 9.843 20.975 1.00 25.00 O ATOM 307 CB CYS A 21 0.358 7.605 19.821 1.00 25.00 C ATOM 308 SG CYS A 21 -0.408 6.045 20.364 1.00 25.00 S ATOM 0 H CYS A 21 0.603 9.261 17.493 1.00 25.00 H new ATOM 0 HA CYS A 21 -1.607 8.016 18.969 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.231 7.386 19.206 1.00 25.00 H new ATOM 0 HB3 CYS A 21 0.712 8.158 20.691 1.00 25.00 H new ATOM 313 N GLY A 22 -0.730 10.904 19.024 1.00 25.00 N ATOM 314 CA GLY A 22 -0.835 12.213 19.638 1.00 25.00 C ATOM 315 C GLY A 22 0.451 12.564 20.364 1.00 25.00 C ATOM 316 O GLY A 22 1.396 11.781 20.427 1.00 25.00 O ATOM 0 H GLY A 22 -0.591 10.914 18.014 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.046 12.963 18.876 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.670 12.227 20.338 1.00 25.00 H new ATOM 320 N ASP A 23 0.466 13.733 20.981 1.00 25.00 N ATOM 321 CA ASP A 23 1.626 14.194 21.755 1.00 25.00 C ATOM 322 C ASP A 23 1.740 13.466 23.100 1.00 25.00 C ATOM 323 O ASP A 23 2.541 13.834 23.950 1.00 25.00 O ATOM 324 CB ASP A 23 1.521 15.702 22.003 1.00 25.00 C ATOM 325 CG ASP A 23 1.449 16.490 20.730 1.00 25.00 C ATOM 326 OD1 ASP A 23 0.579 17.273 20.487 1.00 25.00 O ATOM 327 OD2 ASP A 23 2.386 16.214 19.894 1.00 25.00 O ATOM 0 H ASP A 23 -0.314 14.391 20.966 1.00 25.00 H new ATOM 0 HA ASP A 23 2.519 13.971 21.172 1.00 25.00 H new ATOM 0 HB2 ASP A 23 0.635 15.907 22.604 1.00 25.00 H new ATOM 0 HB3 ASP A 23 2.383 16.032 22.583 1.00 25.00 H new ATOM 332 N ARG A 24 0.854 12.500 23.328 1.00 25.00 N ATOM 333 CA ARG A 24 0.735 11.830 24.628 1.00 25.00 C ATOM 334 C ARG A 24 1.999 11.088 25.058 1.00 25.00 C ATOM 335 O ARG A 24 2.302 11.045 26.246 1.00 25.00 O ATOM 336 CB ARG A 24 -0.449 10.860 24.597 1.00 25.00 C ATOM 337 CG ARG A 24 -1.754 11.512 24.123 1.00 25.00 C ATOM 338 CD ARG A 24 -2.913 11.189 25.043 1.00 25.00 C ATOM 339 NE ARG A 24 -2.767 11.868 26.344 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.681 11.886 27.308 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.837 11.280 27.189 1.00 25.00 N ATOM 342 NH2 ARG A 24 -3.428 12.538 28.409 1.00 25.00 N ATOM 0 H ARG A 24 0.200 12.158 22.624 1.00 25.00 H new ATOM 0 HA ARG A 24 0.575 12.615 25.368 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.208 10.025 23.939 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.598 10.448 25.595 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -1.622 12.593 24.071 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -1.985 11.170 23.114 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.849 11.493 24.574 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.969 10.111 25.197 1.00 25.00 H new ATOM 0 HE ARG A 24 -1.893 12.364 26.518 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -5.061 10.772 26.333 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -5.513 11.317 27.952 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -2.539 13.025 28.521 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -4.120 12.561 29.158 1.00 25.00 H new ATOM 356 N GLY A 25 2.737 10.535 24.107 1.00 25.00 N ATOM 357 CA GLY A 25 4.005 9.890 24.423 1.00 25.00 C ATOM 358 C GLY A 25 4.271 8.607 23.663 1.00 25.00 C ATOM 359 O GLY A 25 3.349 7.945 23.185 1.00 25.00 O ATOM 0 H GLY A 25 2.484 10.519 23.119 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.814 10.591 24.219 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.031 9.675 25.491 1.00 25.00 H new ATOM 363 N PHE A 26 5.546 8.257 23.557 1.00 25.00 N ATOM 364 CA PHE A 26 5.984 7.067 22.833 1.00 25.00 C ATOM 365 C PHE A 26 7.404 6.696 23.275 1.00 25.00 C ATOM 366 O PHE A 26 8.096 7.480 23.931 1.00 25.00 O ATOM 367 CB PHE A 26 5.963 7.344 21.322 1.00 25.00 C ATOM 368 CG PHE A 26 6.606 8.647 20.945 1.00 25.00 C ATOM 369 CD1 PHE A 26 8.001 8.740 20.784 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.818 9.801 20.757 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.610 9.971 20.457 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.417 11.035 20.433 1.00 25.00 C ATOM 373 CZ PHE A 26 7.816 11.121 20.290 1.00 25.00 C ATOM 0 H PHE A 26 6.310 8.791 23.972 1.00 25.00 H new ATOM 0 HA PHE A 26 5.310 6.239 23.052 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.474 6.532 20.804 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.930 7.343 20.974 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.613 7.859 20.912 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.745 9.739 20.862 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.682 10.030 20.335 1.00 25.00 H new ATOM 0 HE2 PHE A 26 5.804 11.914 20.295 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.278 12.068 20.053 1.00 25.00 H new ATOM 383 N TYR A 27 7.824 5.501 22.898 1.00 25.00 N ATOM 384 CA TYR A 27 9.164 4.990 23.157 1.00 25.00 C ATOM 385 C TYR A 27 10.048 5.333 21.958 1.00 25.00 C ATOM 386 O TYR A 27 9.547 5.532 20.861 1.00 25.00 O ATOM 387 CB TYR A 27 9.120 3.461 23.262 1.00 25.00 C ATOM 388 CG TYR A 27 8.494 2.898 24.522 1.00 25.00 C ATOM 389 CD1 TYR A 27 9.304 2.321 25.519 1.00 25.00 C ATOM 390 CD2 TYR A 27 7.091 2.887 24.711 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.739 1.722 26.666 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.522 2.297 25.870 1.00 25.00 C ATOM 393 CZ TYR A 27 7.348 1.715 26.832 1.00 25.00 C ATOM 394 OH TYR A 27 6.794 1.133 27.943 1.00 25.00 O ATOM 0 H TYR A 27 7.232 4.842 22.392 1.00 25.00 H new ATOM 0 HA TYR A 27 9.546 5.426 24.080 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.571 3.074 22.403 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.139 3.082 23.186 1.00 25.00 H new ATOM 0 HD1 TYR A 27 10.378 2.337 25.404 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.447 3.332 23.966 1.00 25.00 H new ATOM 0 HE1 TYR A 27 9.376 1.271 27.412 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.451 2.299 26.007 1.00 25.00 H new ATOM 0 HH TYR A 27 5.818 1.216 27.904 1.00 25.00 H new ATOM 404 N PHE A 28 11.364 5.312 22.143 1.00 25.00 N ATOM 405 CA PHE A 28 12.287 5.486 21.012 1.00 25.00 C ATOM 406 C PHE A 28 13.345 4.390 20.952 1.00 25.00 C ATOM 407 O PHE A 28 13.715 3.955 19.879 1.00 25.00 O ATOM 408 CB PHE A 28 12.969 6.851 21.076 1.00 25.00 C ATOM 409 CG PHE A 28 13.109 7.516 19.736 1.00 25.00 C ATOM 410 CD1 PHE A 28 14.303 7.412 19.002 1.00 25.00 C ATOM 411 CD2 PHE A 28 12.037 8.256 19.200 1.00 25.00 C ATOM 412 CE1 PHE A 28 14.435 8.053 17.743 1.00 25.00 C ATOM 413 CE2 PHE A 28 12.157 8.900 17.944 1.00 25.00 C ATOM 414 CZ PHE A 28 13.358 8.803 17.219 1.00 25.00 C ATOM 0 H PHE A 28 11.816 5.179 23.048 1.00 25.00 H new ATOM 0 HA PHE A 28 11.685 5.420 20.106 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.398 7.502 21.738 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.958 6.734 21.519 1.00 25.00 H new ATOM 0 HD1 PHE A 28 15.128 6.839 19.400 1.00 25.00 H new ATOM 0 HD2 PHE A 28 11.113 8.333 19.753 1.00 25.00 H new ATOM 0 HE1 PHE A 28 15.357 7.968 17.186 1.00 25.00 H new ATOM 0 HE2 PHE A 28 11.328 9.464 17.544 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.457 9.300 16.265 1.00 25.00 H new ATOM 424 N ASN A 29 13.823 3.951 22.112 1.00 25.00 N ATOM 425 CA ASN A 29 14.874 2.919 22.196 1.00 25.00 C ATOM 426 C ASN A 29 14.558 1.909 23.283 1.00 25.00 C ATOM 427 O ASN A 29 15.431 1.237 23.813 1.00 25.00 O ATOM 428 CB ASN A 29 16.223 3.593 22.480 1.00 25.00 C ATOM 429 CG ASN A 29 17.029 3.840 21.225 1.00 25.00 C ATOM 430 OD1 ASN A 29 17.085 3.017 20.343 1.00 25.00 O ATOM 431 ND2 ASN A 29 17.649 4.984 21.146 1.00 25.00 N ATOM 0 H ASN A 29 13.502 4.291 23.018 1.00 25.00 H new ATOM 0 HA ASN A 29 14.921 2.387 21.246 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.050 4.542 22.988 1.00 25.00 H new ATOM 0 HB3 ASN A 29 16.801 2.967 23.160 1.00 25.00 H new ATOM 0 HD21 ASN A 29 18.204 5.207 20.320 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.579 5.656 21.910 1.00 25.00 H new ATOM 438 N ARG A 30 13.275 1.827 23.607 1.00 25.00 N ATOM 439 CA ARG A 30 12.765 0.862 24.592 1.00 25.00 C ATOM 440 C ARG A 30 13.578 0.753 25.887 1.00 25.00 C ATOM 441 O ARG A 30 13.952 -0.337 26.302 1.00 25.00 O ATOM 442 CB ARG A 30 12.706 -0.498 23.929 1.00 25.00 C ATOM 443 CG ARG A 30 12.281 -0.423 22.500 1.00 25.00 C ATOM 444 CD ARG A 30 11.609 -1.699 22.066 1.00 25.00 C ATOM 445 NE ARG A 30 12.467 -2.874 22.295 1.00 25.00 N ATOM 446 CZ ARG A 30 12.257 -4.090 21.810 1.00 25.00 C ATOM 447 NH1 ARG A 30 11.245 -4.372 21.027 1.00 25.00 N ATOM 448 NH2 ARG A 30 13.087 -5.040 22.132 1.00 25.00 N ATOM 0 H ARG A 30 12.554 2.423 23.200 1.00 25.00 H new ATOM 0 HA ARG A 30 11.785 1.228 24.899 1.00 25.00 H new ATOM 0 HB2 ARG A 30 13.687 -0.970 23.988 1.00 25.00 H new ATOM 0 HB3 ARG A 30 12.012 -1.135 24.477 1.00 25.00 H new ATOM 0 HG2 ARG A 30 11.598 0.416 22.364 1.00 25.00 H new ATOM 0 HG3 ARG A 30 13.149 -0.233 21.869 1.00 25.00 H new ATOM 0 HD2 ARG A 30 10.673 -1.821 22.611 1.00 25.00 H new ATOM 0 HD3 ARG A 30 11.355 -1.635 21.008 1.00 25.00 H new ATOM 0 HE ARG A 30 13.294 -2.741 22.877 1.00 25.00 H new ATOM 0 HH11 ARG A 30 10.581 -3.642 20.768 1.00 25.00 H new ATOM 0 HH12 ARG A 30 11.121 -5.322 20.676 1.00 25.00 H new ATOM 0 HH21 ARG A 30 13.878 -4.840 22.745 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.947 -5.984 21.772 1.00 25.00 H new ATOM 462 N PRO A 31 13.885 1.894 26.527 1.00 25.00 N ATOM 463 CA PRO A 31 14.812 1.754 27.652 1.00 25.00 C ATOM 464 C PRO A 31 14.189 1.179 28.909 1.00 25.00 C ATOM 465 O PRO A 31 14.865 0.611 29.763 1.00 25.00 O ATOM 466 CB PRO A 31 15.241 3.191 27.903 1.00 25.00 C ATOM 467 CG PRO A 31 14.068 4.020 27.493 1.00 25.00 C ATOM 468 CD PRO A 31 13.533 3.305 26.278 1.00 25.00 C ATOM 0 HA PRO A 31 15.615 1.057 27.414 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.491 3.351 28.952 1.00 25.00 H new ATOM 0 HB3 PRO A 31 16.127 3.446 27.322 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.321 4.077 28.285 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.363 5.043 27.258 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.456 3.438 26.176 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.989 3.677 25.360 1.00 25.00 H new ATOM 662 N GLY A 43 15.907 0.372 18.507 1.00 25.00 N ATOM 663 CA GLY A 43 14.895 1.394 18.642 1.00 25.00 C ATOM 664 C GLY A 43 14.090 1.570 17.381 1.00 25.00 C ATOM 665 O GLY A 43 14.353 0.937 16.363 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.227 1.135 19.464 1.00 25.00 H new ATOM 0 HA3 GLY A 43 15.369 2.340 18.903 1.00 25.00 H new ATOM 669 N ILE A 44 13.135 2.483 17.437 1.00 25.00 N ATOM 670 CA ILE A 44 12.290 2.804 16.290 1.00 25.00 C ATOM 671 C ILE A 44 13.164 3.388 15.179 1.00 25.00 C ATOM 672 O ILE A 44 12.902 3.197 14.005 1.00 25.00 O ATOM 673 CB ILE A 44 11.154 3.802 16.700 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.204 4.072 15.526 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.733 5.144 17.190 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.184 2.990 15.261 1.00 25.00 C ATOM 0 H ILE A 44 12.921 3.024 18.275 1.00 25.00 H new ATOM 0 HA ILE A 44 11.808 1.897 15.926 1.00 25.00 H new ATOM 0 HB ILE A 44 10.602 3.332 17.514 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.677 5.007 15.714 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.799 4.217 14.624 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.918 5.813 17.466 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.370 4.970 18.057 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.321 5.599 16.393 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.562 3.276 14.413 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.696 2.054 15.036 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.557 2.857 16.143 1.00 25.00 H new ATOM 688 N VAL A 45 14.244 4.049 15.559 1.00 25.00 N ATOM 689 CA VAL A 45 15.165 4.627 14.589 1.00 25.00 C ATOM 690 C VAL A 45 15.805 3.523 13.740 1.00 25.00 C ATOM 691 O VAL A 45 15.986 3.685 12.542 1.00 25.00 O ATOM 692 CB VAL A 45 16.220 5.541 15.299 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.766 4.883 16.586 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.356 5.920 14.349 1.00 25.00 C ATOM 0 H VAL A 45 14.507 4.200 16.533 1.00 25.00 H new ATOM 0 HA VAL A 45 14.610 5.271 13.907 1.00 25.00 H new ATOM 0 HB VAL A 45 15.710 6.459 15.591 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.495 5.545 17.052 1.00 25.00 H new ATOM 0 HG12 VAL A 45 15.944 4.703 17.279 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.244 3.936 16.336 1.00 25.00 H new ATOM 0 HG21 VAL A 45 18.071 6.555 14.872 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.858 5.016 14.003 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.950 6.460 13.493 1.00 25.00 H new ATOM 704 N GLU A 46 16.063 2.364 14.318 1.00 25.00 N ATOM 705 CA GLU A 46 16.625 1.269 13.533 1.00 25.00 C ATOM 706 C GLU A 46 15.585 0.680 12.605 1.00 25.00 C ATOM 707 O GLU A 46 15.912 0.145 11.555 1.00 25.00 O ATOM 708 CB GLU A 46 17.179 0.175 14.423 1.00 25.00 C ATOM 709 CG GLU A 46 18.247 0.672 15.369 1.00 25.00 C ATOM 710 CD GLU A 46 19.097 -0.461 15.923 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.462 -0.383 17.109 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.336 -1.459 15.204 1.00 25.00 O ATOM 0 H GLU A 46 15.899 2.154 15.303 1.00 25.00 H new ATOM 0 HA GLU A 46 17.441 1.686 12.942 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.365 -0.264 15.000 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.593 -0.618 13.800 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.888 1.384 14.849 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.778 1.209 16.194 1.00 25.00 H new ATOM 719 N GLU A 47 14.322 0.790 12.986 1.00 25.00 N ATOM 720 CA GLU A 47 13.251 0.228 12.177 1.00 25.00 C ATOM 721 C GLU A 47 12.786 1.173 11.072 1.00 25.00 C ATOM 722 O GLU A 47 12.316 0.711 10.054 1.00 25.00 O ATOM 723 CB GLU A 47 12.057 -0.138 13.063 1.00 25.00 C ATOM 724 CG GLU A 47 12.381 -1.170 14.156 1.00 25.00 C ATOM 725 CD GLU A 47 12.965 -2.446 13.602 1.00 25.00 C ATOM 726 OE1 GLU A 47 13.949 -2.983 14.056 1.00 25.00 O ATOM 727 OE2 GLU A 47 12.300 -2.936 12.603 1.00 25.00 O ATOM 0 H GLU A 47 14.015 1.257 13.839 1.00 25.00 H new ATOM 0 HA GLU A 47 13.656 -0.664 11.699 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.677 0.768 13.535 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.258 -0.529 12.434 1.00 25.00 H new ATOM 0 HG2 GLU A 47 13.084 -0.732 14.865 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.472 -1.403 14.710 1.00 25.00 H new ATOM 734 N CYS A 48 12.885 2.479 11.292 1.00 25.00 N ATOM 735 CA CYS A 48 12.358 3.469 10.340 1.00 25.00 C ATOM 736 C CYS A 48 13.392 4.346 9.638 1.00 25.00 C ATOM 737 O CYS A 48 13.051 5.016 8.675 1.00 25.00 O ATOM 738 CB CYS A 48 11.374 4.392 11.056 1.00 25.00 C ATOM 739 SG CYS A 48 9.852 3.560 11.606 1.00 25.00 S ATOM 0 H CYS A 48 13.324 2.884 12.119 1.00 25.00 H new ATOM 0 HA CYS A 48 11.893 2.867 9.559 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.868 4.833 11.921 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.108 5.212 10.389 1.00 25.00 H new ATOM 744 N CYS A 49 14.630 4.368 10.121 1.00 25.00 N ATOM 745 CA CYS A 49 15.689 5.171 9.488 1.00 25.00 C ATOM 746 C CYS A 49 16.727 4.253 8.844 1.00 25.00 C ATOM 747 O CYS A 49 17.115 4.450 7.700 1.00 25.00 O ATOM 748 CB CYS A 49 16.358 6.098 10.517 1.00 25.00 C ATOM 749 SG CYS A 49 17.543 7.294 9.811 1.00 25.00 S ATOM 0 H CYS A 49 14.931 3.845 10.943 1.00 25.00 H new ATOM 0 HA CYS A 49 15.238 5.792 8.714 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.582 6.648 11.049 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.877 5.485 11.254 1.00 25.00 H new ATOM 754 N PHE A 50 17.146 3.223 9.567 1.00 25.00 N ATOM 755 CA PHE A 50 18.098 2.247 9.021 1.00 25.00 C ATOM 756 C PHE A 50 17.368 1.166 8.218 1.00 25.00 C ATOM 757 O PHE A 50 17.992 0.383 7.500 1.00 25.00 O ATOM 758 CB PHE A 50 18.890 1.574 10.148 1.00 25.00 C ATOM 759 CG PHE A 50 19.836 2.498 10.871 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.402 3.244 11.983 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.176 2.613 10.458 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.290 4.079 12.687 1.00 25.00 C ATOM 763 CE2 PHE A 50 22.077 3.460 11.154 1.00 25.00 C ATOM 764 CZ PHE A 50 21.628 4.190 12.276 1.00 25.00 C ATOM 0 H PHE A 50 16.849 3.037 10.525 1.00 25.00 H new ATOM 0 HA PHE A 50 18.782 2.787 8.366 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.189 1.152 10.869 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.458 0.742 9.732 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.372 3.175 12.301 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.522 2.051 9.603 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.942 4.635 13.545 1.00 25.00 H new ATOM 0 HE2 PHE A 50 23.103 3.546 10.827 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.310 4.830 12.815 1.00 25.00 H new ATOM 774 N ARG A 51 16.049 1.113 8.364 1.00 25.00 N ATOM 775 CA ARG A 51 15.209 0.139 7.658 1.00 25.00 C ATOM 776 C ARG A 51 13.900 0.805 7.294 1.00 25.00 C ATOM 777 O ARG A 51 13.638 1.932 7.696 1.00 25.00 O ATOM 778 CB ARG A 51 14.899 -1.084 8.542 1.00 25.00 C ATOM 779 CG ARG A 51 16.102 -1.973 8.854 1.00 25.00 C ATOM 780 CD ARG A 51 16.565 -2.733 7.613 1.00 25.00 C ATOM 781 NE ARG A 51 17.816 -3.470 7.859 1.00 25.00 N ATOM 782 CZ ARG A 51 18.373 -4.330 7.015 1.00 25.00 C ATOM 783 NH1 ARG A 51 17.828 -4.632 5.861 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.502 -4.898 7.338 1.00 25.00 N ATOM 0 H ARG A 51 15.527 1.742 8.974 1.00 25.00 H new ATOM 0 HA ARG A 51 15.746 -0.198 6.772 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.470 -0.736 9.481 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.138 -1.688 8.048 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.920 -1.362 9.235 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.840 -2.681 9.640 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.787 -3.431 7.303 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.711 -2.032 6.791 1.00 25.00 H new ATOM 0 HE ARG A 51 18.291 -3.307 8.747 1.00 25.00 H new ATOM 0 HH11 ARG A 51 16.946 -4.201 5.585 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.287 -5.298 5.239 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.946 -4.679 8.230 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.941 -5.561 6.699 1.00 25.00 H new ATOM 798 N SER A 52 13.085 0.075 6.557 1.00 25.00 N ATOM 799 CA SER A 52 11.749 0.499 6.198 1.00 25.00 C ATOM 800 C SER A 52 10.760 0.127 7.297 1.00 25.00 C ATOM 801 O SER A 52 10.883 -0.932 7.921 1.00 25.00 O ATOM 802 CB SER A 52 11.356 -0.228 4.923 1.00 25.00 C ATOM 803 OG SER A 52 12.359 -1.179 4.580 1.00 25.00 O ATOM 0 H SER A 52 13.337 -0.841 6.187 1.00 25.00 H new ATOM 0 HA SER A 52 11.732 1.580 6.060 1.00 25.00 H new ATOM 0 HB2 SER A 52 10.398 -0.730 5.060 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.227 0.487 4.111 1.00 25.00 H new ATOM 0 HG SER A 52 12.100 -1.646 3.758 1.00 25.00 H new ATOM 809 N CYS A 53 9.748 0.959 7.480 1.00 25.00 N ATOM 810 CA CYS A 53 8.676 0.684 8.426 1.00 25.00 C ATOM 811 C CYS A 53 7.407 1.278 7.843 1.00 25.00 C ATOM 812 O CYS A 53 7.437 1.852 6.761 1.00 25.00 O ATOM 813 CB CYS A 53 8.979 1.295 9.800 1.00 25.00 C ATOM 814 SG CYS A 53 8.894 3.112 9.874 1.00 25.00 S ATOM 0 H CYS A 53 9.645 1.842 6.979 1.00 25.00 H new ATOM 0 HA CYS A 53 8.569 -0.390 8.578 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.277 0.884 10.526 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.976 0.981 10.108 1.00 25.00 H new ATOM 819 N ASP A 54 6.309 1.149 8.566 1.00 25.00 N ATOM 820 CA ASP A 54 5.027 1.709 8.154 1.00 25.00 C ATOM 821 C ASP A 54 4.405 2.235 9.441 1.00 25.00 C ATOM 822 O ASP A 54 4.890 1.906 10.530 1.00 25.00 O ATOM 823 CB ASP A 54 4.148 0.624 7.517 1.00 25.00 C ATOM 824 CG ASP A 54 2.981 1.202 6.712 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.783 2.437 6.717 1.00 25.00 O ATOM 826 OD2 ASP A 54 2.239 0.405 6.115 1.00 25.00 O ATOM 0 H ASP A 54 6.277 0.653 9.457 1.00 25.00 H new ATOM 0 HA ASP A 54 5.134 2.493 7.405 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.761 0.003 6.864 1.00 25.00 H new ATOM 0 HB3 ASP A 54 3.757 -0.026 8.300 1.00 25.00 H new ATOM 831 N LEU A 55 3.338 3.012 9.331 1.00 25.00 N ATOM 832 CA LEU A 55 2.658 3.603 10.486 1.00 25.00 C ATOM 833 C LEU A 55 2.216 2.544 11.475 1.00 25.00 C ATOM 834 O LEU A 55 2.178 2.775 12.673 1.00 25.00 O ATOM 835 CB LEU A 55 1.449 4.428 10.003 1.00 25.00 C ATOM 836 CG LEU A 55 -0.006 3.960 10.225 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.934 5.173 10.220 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.452 2.984 9.121 1.00 25.00 C ATOM 0 H LEU A 55 2.913 3.255 8.436 1.00 25.00 H new ATOM 0 HA LEU A 55 3.362 4.256 11.003 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.536 5.412 10.464 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.573 4.568 8.929 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.056 3.445 11.185 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.962 4.845 10.376 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.645 5.856 11.019 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.858 5.685 9.261 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.480 2.672 9.305 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.390 3.478 8.152 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.198 2.109 9.124 1.00 25.00 H new ATOM 850 N ALA A 56 1.903 1.372 10.956 1.00 25.00 N ATOM 851 CA ALA A 56 1.420 0.274 11.764 1.00 25.00 C ATOM 852 C ALA A 56 2.535 -0.280 12.663 1.00 25.00 C ATOM 853 O ALA A 56 2.327 -0.525 13.844 1.00 25.00 O ATOM 854 CB ALA A 56 0.873 -0.787 10.834 1.00 25.00 C ATOM 0 H ALA A 56 1.977 1.157 9.962 1.00 25.00 H new ATOM 0 HA ALA A 56 0.628 0.617 12.430 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.502 -1.628 11.420 1.00 25.00 H new ATOM 0 HB2 ALA A 56 0.058 -0.368 10.243 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.665 -1.130 10.168 1.00 25.00 H new ATOM 860 N LEU A 57 3.731 -0.429 12.109 1.00 25.00 N ATOM 861 CA LEU A 57 4.891 -0.882 12.881 1.00 25.00 C ATOM 862 C LEU A 57 5.250 0.204 13.886 1.00 25.00 C ATOM 863 O LEU A 57 5.555 -0.060 15.042 1.00 25.00 O ATOM 864 CB LEU A 57 6.072 -1.151 11.930 1.00 25.00 C ATOM 865 CG LEU A 57 7.347 -1.794 12.519 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.115 -2.477 11.386 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.285 -0.791 13.216 1.00 25.00 C ATOM 0 H LEU A 57 3.928 -0.243 11.126 1.00 25.00 H new ATOM 0 HA LEU A 57 4.661 -1.807 13.410 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.714 -1.795 11.127 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.356 -0.202 11.475 1.00 25.00 H new ATOM 0 HG LEU A 57 7.022 -2.502 13.282 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.019 -2.937 11.785 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.488 -3.244 10.932 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.386 -1.737 10.633 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.157 -1.317 13.604 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.606 -0.035 12.500 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.756 -0.310 14.039 1.00 25.00 H new ATOM 879 N LEU A 58 5.222 1.437 13.420 1.00 25.00 N ATOM 880 CA LEU A 58 5.583 2.581 14.211 1.00 25.00 C ATOM 881 C LEU A 58 4.657 2.800 15.413 1.00 25.00 C ATOM 882 O LEU A 58 5.109 3.179 16.492 1.00 25.00 O ATOM 883 CB LEU A 58 5.570 3.766 13.256 1.00 25.00 C ATOM 884 CG LEU A 58 6.080 5.078 13.806 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.928 5.791 12.770 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.913 5.940 14.207 1.00 25.00 C ATOM 0 H LEU A 58 4.943 1.668 12.467 1.00 25.00 H new ATOM 0 HA LEU A 58 6.566 2.438 14.659 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.167 3.507 12.382 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.547 3.915 12.910 1.00 25.00 H new ATOM 0 HG LEU A 58 6.700 4.882 14.681 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.288 6.734 13.181 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.778 5.164 12.502 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.328 5.988 11.882 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.279 6.887 14.604 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.285 6.130 13.337 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.328 5.428 14.971 1.00 25.00 H new ATOM 898 N GLU A 59 3.377 2.505 15.242 1.00 25.00 N ATOM 899 CA GLU A 59 2.390 2.651 16.311 1.00 25.00 C ATOM 900 C GLU A 59 2.696 1.753 17.512 1.00 25.00 C ATOM 901 O GLU A 59 2.348 2.091 18.637 1.00 25.00 O ATOM 902 CB GLU A 59 0.994 2.341 15.752 1.00 25.00 C ATOM 903 CG GLU A 59 -0.170 2.579 16.729 1.00 25.00 C ATOM 904 CD GLU A 59 -0.413 1.411 17.654 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.082 0.280 17.414 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.039 1.741 18.741 1.00 25.00 O ATOM 0 H GLU A 59 2.991 2.159 14.364 1.00 25.00 H new ATOM 0 HA GLU A 59 2.430 3.679 16.670 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.832 2.951 14.863 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.971 1.299 15.432 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.038 3.469 17.323 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -1.078 2.780 16.161 1.00 25.00 H new ATOM 914 N THR A 60 3.387 0.644 17.291 1.00 25.00 N ATOM 915 CA THR A 60 3.712 -0.278 18.386 1.00 25.00 C ATOM 916 C THR A 60 4.633 0.352 19.431 1.00 25.00 C ATOM 917 O THR A 60 4.700 -0.108 20.566 1.00 25.00 O ATOM 918 CB THR A 60 4.356 -1.580 17.869 1.00 25.00 C ATOM 919 OG1 THR A 60 5.672 -1.310 17.374 1.00 25.00 O ATOM 920 CG2 THR A 60 3.523 -2.182 16.746 1.00 25.00 C ATOM 0 H THR A 60 3.733 0.357 16.376 1.00 25.00 H new ATOM 0 HA THR A 60 2.759 -0.512 18.861 1.00 25.00 H new ATOM 0 HB THR A 60 4.407 -2.286 18.698 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.609 -0.849 16.511 1.00 25.00 H new ATOM 0 HG21 THR A 60 3.995 -3.100 16.395 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.522 -2.406 17.115 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.455 -1.471 15.922 1.00 25.00 H new ATOM 928 N TYR A 61 5.333 1.417 19.055 1.00 25.00 N ATOM 929 CA TYR A 61 6.201 2.134 19.986 1.00 25.00 C ATOM 930 C TYR A 61 5.425 3.164 20.812 1.00 25.00 C ATOM 931 O TYR A 61 6.024 3.896 21.591 1.00 25.00 O ATOM 932 CB TYR A 61 7.341 2.828 19.228 1.00 25.00 C ATOM 933 CG TYR A 61 8.534 1.926 18.978 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.520 0.974 17.938 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.697 2.030 19.776 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.646 0.144 17.696 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.819 1.200 19.542 1.00 25.00 C ATOM 938 CZ TYR A 61 10.783 0.262 18.505 1.00 25.00 C ATOM 939 OH TYR A 61 11.875 -0.538 18.287 1.00 25.00 O ATOM 0 H TYR A 61 5.317 1.804 18.111 1.00 25.00 H new ATOM 0 HA TYR A 61 6.617 1.398 20.673 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.963 3.192 18.272 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.667 3.700 19.795 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.642 0.875 17.318 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.729 2.754 20.577 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.626 -0.576 16.891 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.699 1.290 20.161 1.00 25.00 H new ATOM 0 HH TYR A 61 12.574 -0.322 18.939 1.00 25.00 H new ATOM 949 N CYS A 62 4.109 3.234 20.669 1.00 25.00 N ATOM 950 CA CYS A 62 3.312 4.165 21.471 1.00 25.00 C ATOM 951 C CYS A 62 3.421 3.811 22.952 1.00 25.00 C ATOM 952 O CYS A 62 3.674 2.671 23.321 1.00 25.00 O ATOM 953 CB CYS A 62 1.846 4.127 21.049 1.00 25.00 C ATOM 954 SG CYS A 62 0.814 5.403 21.844 1.00 25.00 S ATOM 0 H CYS A 62 3.571 2.666 20.014 1.00 25.00 H new ATOM 0 HA CYS A 62 3.701 5.170 21.307 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.786 4.248 19.967 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.436 3.145 21.283 1.00 25.00 H new ATOM 959 N ALA A 63 3.222 4.805 23.803 1.00 25.00 N ATOM 960 CA ALA A 63 3.320 4.620 25.243 1.00 25.00 C ATOM 961 C ALA A 63 2.085 3.937 25.863 1.00 25.00 C ATOM 962 O ALA A 63 2.022 3.765 27.079 1.00 25.00 O ATOM 963 CB ALA A 63 3.555 5.963 25.887 1.00 25.00 C ATOM 0 H ALA A 63 2.990 5.756 23.518 1.00 25.00 H new ATOM 0 HA ALA A 63 4.156 3.946 25.431 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.631 5.840 26.967 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.481 6.393 25.505 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.723 6.628 25.655 1.00 25.00 H new