USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 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 -25:sc= 0.288 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.578 USER MOD Single : A 18 GLN : amide:sc= -0.887 K(o=-0.89,f=-5.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.186 K(o=-0.19,f=-3.8!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 60 THR OG1 : rot -60:sc= 1.25 USER MOD Single : A 61 TYR OH : rot -178:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.691 5.727 4.915 1.00 25.00 N ATOM 99 CA THR A 7 11.721 5.854 5.938 1.00 25.00 C ATOM 100 C THR A 7 11.580 7.227 6.579 1.00 25.00 C ATOM 101 O THR A 7 11.116 8.172 5.937 1.00 25.00 O ATOM 102 CB THR A 7 13.140 5.748 5.332 1.00 25.00 C ATOM 103 OG1 THR A 7 13.210 6.548 4.148 1.00 25.00 O ATOM 104 CG2 THR A 7 13.471 4.322 4.951 1.00 25.00 C ATOM 0 HA THR A 7 11.594 5.050 6.663 1.00 25.00 H new ATOM 0 HB THR A 7 13.850 6.092 6.084 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.312 6.651 3.769 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.475 4.282 4.528 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.425 3.689 5.837 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.752 3.966 4.213 1.00 25.00 H new ATOM 112 N LEU A 8 11.969 7.326 7.843 1.00 25.00 N ATOM 113 CA LEU A 8 11.931 8.578 8.597 1.00 25.00 C ATOM 114 C LEU A 8 13.156 8.669 9.440 1.00 25.00 C ATOM 115 O LEU A 8 13.650 7.665 9.928 1.00 25.00 O ATOM 116 CB LEU A 8 10.781 8.607 9.585 1.00 25.00 C ATOM 117 CG LEU A 8 9.389 8.476 9.026 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.403 8.270 10.097 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.020 9.713 8.201 1.00 25.00 C ATOM 0 H LEU A 8 12.323 6.535 8.381 1.00 25.00 H new ATOM 0 HA LEU A 8 11.838 9.384 7.869 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.933 7.802 10.304 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.836 9.544 10.139 1.00 25.00 H new ATOM 0 HG LEU A 8 9.374 7.602 8.375 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.407 8.179 9.662 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.645 7.359 10.644 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.425 9.119 10.780 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.011 9.599 7.806 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.064 10.599 8.834 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.723 9.822 7.375 1.00 25.00 H new ATOM 131 N CYS A 9 13.571 9.882 9.722 1.00 25.00 N ATOM 132 CA CYS A 9 14.686 10.090 10.635 1.00 25.00 C ATOM 133 C CYS A 9 14.600 11.446 11.318 1.00 25.00 C ATOM 134 O CYS A 9 13.924 12.356 10.835 1.00 25.00 O ATOM 135 CB CYS A 9 16.010 9.950 9.882 1.00 25.00 C ATOM 136 SG CYS A 9 17.249 8.963 10.791 1.00 25.00 S ATOM 0 H CYS A 9 13.163 10.735 9.341 1.00 25.00 H new ATOM 0 HA CYS A 9 14.636 9.328 11.412 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.823 9.485 8.914 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.417 10.942 9.686 1.00 25.00 H new ATOM 141 N GLY A 10 15.275 11.581 12.450 1.00 25.00 N ATOM 142 CA GLY A 10 15.267 12.840 13.176 1.00 25.00 C ATOM 143 C GLY A 10 13.864 13.274 13.559 1.00 25.00 C ATOM 144 O GLY A 10 13.044 12.470 14.009 1.00 25.00 O ATOM 0 H GLY A 10 15.830 10.842 12.881 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.873 12.742 14.077 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.730 13.613 12.563 1.00 25.00 H new ATOM 148 N GLY A 11 13.575 14.550 13.338 1.00 25.00 N ATOM 149 CA GLY A 11 12.266 15.097 13.659 1.00 25.00 C ATOM 150 C GLY A 11 11.127 14.522 12.837 1.00 25.00 C ATOM 151 O GLY A 11 9.989 14.562 13.274 1.00 25.00 O ATOM 0 H GLY A 11 14.229 15.223 12.939 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.061 14.920 14.715 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.292 16.177 13.516 1.00 25.00 H new ATOM 155 N GLU A 12 11.415 13.951 11.674 1.00 25.00 N ATOM 156 CA GLU A 12 10.363 13.351 10.846 1.00 25.00 C ATOM 157 C GLU A 12 9.778 12.154 11.580 1.00 25.00 C ATOM 158 O GLU A 12 8.572 11.904 11.557 1.00 25.00 O ATOM 159 CB GLU A 12 10.933 12.834 9.525 1.00 25.00 C ATOM 160 CG GLU A 12 11.660 13.852 8.670 1.00 25.00 C ATOM 161 CD GLU A 12 12.377 13.209 7.519 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.897 12.125 7.582 1.00 25.00 O ATOM 163 OE2 GLU A 12 12.378 13.918 6.448 1.00 25.00 O ATOM 0 H GLU A 12 12.354 13.888 11.282 1.00 25.00 H new ATOM 0 HA GLU A 12 9.610 14.115 10.651 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.620 12.017 9.744 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.115 12.415 8.939 1.00 25.00 H new ATOM 0 HG2 GLU A 12 10.946 14.583 8.290 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.376 14.397 9.285 1.00 25.00 H new ATOM 170 N LEU A 13 10.661 11.399 12.218 1.00 25.00 N ATOM 171 CA LEU A 13 10.259 10.186 12.910 1.00 25.00 C ATOM 172 C LEU A 13 9.455 10.568 14.143 1.00 25.00 C ATOM 173 O LEU A 13 8.407 9.993 14.408 1.00 25.00 O ATOM 174 CB LEU A 13 11.499 9.354 13.268 1.00 25.00 C ATOM 175 CG LEU A 13 11.277 7.936 13.825 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.217 7.142 13.045 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.619 7.191 13.792 1.00 25.00 C ATOM 0 H LEU A 13 11.658 11.606 12.270 1.00 25.00 H new ATOM 0 HA LEU A 13 9.630 9.570 12.267 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.115 9.269 12.373 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.078 9.915 14.002 1.00 25.00 H new ATOM 0 HG LEU A 13 10.901 8.028 14.844 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.107 6.151 13.486 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.263 7.667 13.090 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.529 7.043 12.005 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.485 6.182 14.183 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.980 7.137 12.765 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.346 7.724 14.405 1.00 25.00 H new ATOM 189 N VAL A 14 9.918 11.591 14.849 1.00 25.00 N ATOM 190 CA VAL A 14 9.207 12.105 16.023 1.00 25.00 C ATOM 191 C VAL A 14 7.824 12.601 15.624 1.00 25.00 C ATOM 192 O VAL A 14 6.848 12.267 16.271 1.00 25.00 O ATOM 193 CB VAL A 14 10.005 13.263 16.704 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.162 13.979 17.791 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.292 12.704 17.329 1.00 25.00 C ATOM 0 H VAL A 14 10.784 12.085 14.633 1.00 25.00 H new ATOM 0 HA VAL A 14 9.107 11.288 16.738 1.00 25.00 H new ATOM 0 HB VAL A 14 10.252 13.997 15.937 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.752 14.778 18.241 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.266 14.401 17.337 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.875 13.262 18.560 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.847 13.513 17.803 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.037 11.952 18.076 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.906 12.249 16.552 1.00 25.00 H new ATOM 205 N ASP A 15 7.728 13.360 14.543 1.00 25.00 N ATOM 206 CA ASP A 15 6.440 13.904 14.121 1.00 25.00 C ATOM 207 C ASP A 15 5.450 12.814 13.752 1.00 25.00 C ATOM 208 O ASP A 15 4.274 12.915 14.056 1.00 25.00 O ATOM 209 CB ASP A 15 6.620 14.861 12.948 1.00 25.00 C ATOM 210 CG ASP A 15 5.353 15.586 12.598 1.00 25.00 C ATOM 211 OD1 ASP A 15 4.940 15.676 11.478 1.00 25.00 O ATOM 212 OD2 ASP A 15 4.760 16.132 13.618 1.00 25.00 O ATOM 0 H ASP A 15 8.515 13.613 13.946 1.00 25.00 H new ATOM 0 HA ASP A 15 6.031 14.448 14.972 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.395 15.588 13.192 1.00 25.00 H new ATOM 0 HB3 ASP A 15 6.968 14.303 12.078 1.00 25.00 H new ATOM 217 N THR A 16 5.925 11.742 13.143 1.00 25.00 N ATOM 218 CA THR A 16 5.039 10.632 12.818 1.00 25.00 C ATOM 219 C THR A 16 4.606 9.891 14.088 1.00 25.00 C ATOM 220 O THR A 16 3.455 9.492 14.214 1.00 25.00 O ATOM 221 CB THR A 16 5.719 9.675 11.853 1.00 25.00 C ATOM 222 OG1 THR A 16 6.159 10.411 10.708 1.00 25.00 O ATOM 223 CG2 THR A 16 4.768 8.601 11.383 1.00 25.00 C ATOM 0 H THR A 16 6.899 11.614 12.867 1.00 25.00 H new ATOM 0 HA THR A 16 4.148 11.037 12.338 1.00 25.00 H new ATOM 0 HB THR A 16 6.555 9.205 12.371 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.969 10.914 10.934 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.285 7.933 10.694 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.410 8.031 12.241 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.921 9.062 10.874 1.00 25.00 H new ATOM 231 N LEU A 17 5.502 9.753 15.053 1.00 25.00 N ATOM 232 CA LEU A 17 5.147 9.129 16.333 1.00 25.00 C ATOM 233 C LEU A 17 4.121 9.989 17.073 1.00 25.00 C ATOM 234 O LEU A 17 3.170 9.469 17.647 1.00 25.00 O ATOM 235 CB LEU A 17 6.400 8.915 17.187 1.00 25.00 C ATOM 236 CG LEU A 17 7.218 7.688 16.753 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.688 7.879 17.018 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.727 6.426 17.469 1.00 25.00 C ATOM 0 H LEU A 17 6.473 10.059 14.983 1.00 25.00 H new ATOM 0 HA LEU A 17 4.699 8.154 16.138 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.029 9.803 17.129 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.107 8.799 18.230 1.00 25.00 H new ATOM 0 HG LEU A 17 7.075 7.571 15.679 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.234 6.991 16.698 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.048 8.746 16.463 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.848 8.039 18.084 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.320 5.570 17.146 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.832 6.555 18.546 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.679 6.254 17.225 1.00 25.00 H new ATOM 250 N GLN A 18 4.266 11.303 16.981 1.00 25.00 N ATOM 251 CA GLN A 18 3.294 12.235 17.559 1.00 25.00 C ATOM 252 C GLN A 18 1.957 12.126 16.834 1.00 25.00 C ATOM 253 O GLN A 18 0.919 12.370 17.416 1.00 25.00 O ATOM 254 CB GLN A 18 3.802 13.678 17.452 1.00 25.00 C ATOM 255 CG GLN A 18 4.978 13.987 18.362 1.00 25.00 C ATOM 256 CD GLN A 18 5.634 15.316 18.042 1.00 25.00 C ATOM 257 OE1 GLN A 18 6.108 15.545 16.936 1.00 25.00 O ATOM 258 NE2 GLN A 18 5.706 16.173 19.010 1.00 25.00 N ATOM 0 H GLN A 18 5.050 11.755 16.510 1.00 25.00 H new ATOM 0 HA GLN A 18 3.162 11.974 18.609 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.093 13.875 16.420 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.984 14.359 17.688 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.638 13.995 19.398 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.718 13.191 18.275 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.301 15.951 19.919 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.168 17.070 18.863 1.00 25.00 H new ATOM 267 N PHE A 19 1.971 11.733 15.571 1.00 25.00 N ATOM 268 CA PHE A 19 0.729 11.585 14.822 1.00 25.00 C ATOM 269 C PHE A 19 -0.004 10.282 15.168 1.00 25.00 C ATOM 270 O PHE A 19 -1.206 10.295 15.404 1.00 25.00 O ATOM 271 CB PHE A 19 1.011 11.650 13.318 1.00 25.00 C ATOM 272 CG PHE A 19 -0.227 11.807 12.482 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.762 13.087 12.243 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.874 10.682 11.938 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.937 13.249 11.466 1.00 25.00 C ATOM 276 CE2 PHE A 19 -2.051 10.829 11.158 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.581 12.117 10.923 1.00 25.00 C ATOM 0 H PHE A 19 2.817 11.512 15.046 1.00 25.00 H new ATOM 0 HA PHE A 19 0.076 12.410 15.106 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.683 12.485 13.118 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.532 10.742 13.015 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.272 13.956 12.656 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.471 9.696 12.116 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.338 14.236 11.290 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.540 9.959 10.746 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.476 12.235 10.330 1.00 25.00 H new ATOM 287 N VAL A 20 0.702 9.154 15.191 1.00 25.00 N ATOM 288 CA VAL A 20 0.039 7.864 15.448 1.00 25.00 C ATOM 289 C VAL A 20 -0.337 7.695 16.935 1.00 25.00 C ATOM 290 O VAL A 20 -1.327 7.041 17.258 1.00 25.00 O ATOM 291 CB VAL A 20 0.893 6.635 14.974 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.343 6.805 13.524 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.085 6.416 15.846 1.00 25.00 C ATOM 0 H VAL A 20 1.709 9.098 15.040 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.875 7.884 14.855 1.00 25.00 H new ATOM 0 HB VAL A 20 0.249 5.758 15.048 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.933 5.939 13.222 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.468 6.891 12.879 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.950 7.706 13.435 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.648 5.556 15.483 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.720 7.302 15.823 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.758 6.230 16.869 1.00 25.00 H new ATOM 303 N CYS A 21 0.460 8.265 17.836 1.00 25.00 N ATOM 304 CA CYS A 21 0.241 8.099 19.282 1.00 25.00 C ATOM 305 C CYS A 21 -0.397 9.315 19.939 1.00 25.00 C ATOM 306 O CYS A 21 -0.878 9.242 21.079 1.00 25.00 O ATOM 307 CB CYS A 21 1.577 7.863 20.000 1.00 25.00 C ATOM 308 SG CYS A 21 2.589 6.507 19.332 1.00 25.00 S ATOM 0 H CYS A 21 1.264 8.846 17.597 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.433 7.248 19.375 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.160 8.783 19.960 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.375 7.659 21.052 1.00 25.00 H new ATOM 313 N GLY A 22 -0.324 10.450 19.268 1.00 25.00 N ATOM 314 CA GLY A 22 -0.672 11.712 19.892 1.00 25.00 C ATOM 315 C GLY A 22 0.519 12.161 20.725 1.00 25.00 C ATOM 316 O GLY A 22 1.437 11.381 20.988 1.00 25.00 O ATOM 0 H GLY A 22 -0.028 10.523 18.295 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.913 12.459 19.136 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.556 11.597 20.519 1.00 25.00 H new ATOM 320 N ASP A 23 0.486 13.393 21.208 1.00 25.00 N ATOM 321 CA ASP A 23 1.548 13.919 22.081 1.00 25.00 C ATOM 322 C ASP A 23 1.466 13.294 23.477 1.00 25.00 C ATOM 323 O ASP A 23 2.259 13.595 24.362 1.00 25.00 O ATOM 324 CB ASP A 23 1.453 15.441 22.174 1.00 25.00 C ATOM 325 CG ASP A 23 1.982 16.123 20.933 1.00 25.00 C ATOM 326 OD1 ASP A 23 1.202 16.826 20.264 1.00 25.00 O ATOM 327 OD2 ASP A 23 3.176 15.926 20.606 1.00 25.00 O ATOM 0 H ASP A 23 -0.264 14.057 21.015 1.00 25.00 H new ATOM 0 HA ASP A 23 2.511 13.653 21.645 1.00 25.00 H new ATOM 0 HB2 ASP A 23 0.414 15.730 22.330 1.00 25.00 H new ATOM 0 HB3 ASP A 23 2.013 15.786 23.043 1.00 25.00 H new ATOM 332 N ARG A 24 0.493 12.406 23.650 1.00 25.00 N ATOM 333 CA ARG A 24 0.275 11.678 24.904 1.00 25.00 C ATOM 334 C ARG A 24 1.508 10.879 25.319 1.00 25.00 C ATOM 335 O ARG A 24 1.727 10.651 26.503 1.00 25.00 O ATOM 336 CB ARG A 24 -0.918 10.735 24.750 1.00 25.00 C ATOM 337 CG ARG A 24 -2.231 11.472 24.485 1.00 25.00 C ATOM 338 CD ARG A 24 -3.367 10.513 24.170 1.00 25.00 C ATOM 339 NE ARG A 24 -3.121 9.793 22.910 1.00 25.00 N ATOM 340 CZ ARG A 24 -4.037 9.143 22.200 1.00 25.00 C ATOM 341 NH1 ARG A 24 -5.297 9.092 22.557 1.00 25.00 N ATOM 342 NH2 ARG A 24 -3.675 8.539 21.108 1.00 25.00 N ATOM 0 H ARG A 24 -0.176 12.166 22.918 1.00 25.00 H new ATOM 0 HA ARG A 24 0.075 12.412 25.684 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.724 10.043 23.930 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -1.020 10.136 25.655 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.493 12.071 25.357 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.098 12.163 23.652 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.479 9.798 24.985 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -4.304 11.065 24.099 1.00 25.00 H new ATOM 0 HE ARG A 24 -2.166 9.793 22.551 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -5.605 9.562 23.408 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -5.969 8.582 21.984 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -2.701 8.568 20.808 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -4.365 8.035 20.551 1.00 25.00 H new ATOM 356 N GLY A 25 2.319 10.485 24.346 1.00 25.00 N ATOM 357 CA GLY A 25 3.583 9.831 24.640 1.00 25.00 C ATOM 358 C GLY A 25 3.883 8.606 23.805 1.00 25.00 C ATOM 359 O GLY A 25 2.988 7.876 23.366 1.00 25.00 O ATOM 0 H GLY A 25 2.124 10.607 23.352 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.388 10.552 24.501 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.590 9.545 25.692 1.00 25.00 H new ATOM 363 N PHE A 26 5.170 8.367 23.607 1.00 25.00 N ATOM 364 CA PHE A 26 5.651 7.220 22.854 1.00 25.00 C ATOM 365 C PHE A 26 7.070 6.918 23.309 1.00 25.00 C ATOM 366 O PHE A 26 7.729 7.754 23.928 1.00 25.00 O ATOM 367 CB PHE A 26 5.627 7.516 21.348 1.00 25.00 C ATOM 368 CG PHE A 26 6.362 8.772 20.967 1.00 25.00 C ATOM 369 CD1 PHE A 26 7.748 8.750 20.729 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.668 9.991 20.842 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.444 9.932 20.381 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.353 11.179 20.496 1.00 25.00 C ATOM 373 CZ PHE A 26 7.747 11.147 20.271 1.00 25.00 C ATOM 0 H PHE A 26 5.913 8.966 23.966 1.00 25.00 H new ATOM 0 HA PHE A 26 5.006 6.360 23.034 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.065 6.673 20.814 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.591 7.598 21.019 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.288 7.819 20.813 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.602 10.019 21.012 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.508 9.900 20.200 1.00 25.00 H new ATOM 0 HE2 PHE A 26 5.811 12.109 20.404 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.275 12.053 20.015 1.00 25.00 H new ATOM 383 N TYR A 27 7.536 5.727 22.989 1.00 25.00 N ATOM 384 CA TYR A 27 8.896 5.313 23.272 1.00 25.00 C ATOM 385 C TYR A 27 9.696 5.519 22.000 1.00 25.00 C ATOM 386 O TYR A 27 9.129 5.599 20.923 1.00 25.00 O ATOM 387 CB TYR A 27 8.927 3.836 23.655 1.00 25.00 C ATOM 388 CG TYR A 27 8.177 3.526 24.927 1.00 25.00 C ATOM 389 CD1 TYR A 27 8.730 3.840 26.186 1.00 25.00 C ATOM 390 CD2 TYR A 27 6.906 2.915 24.886 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.021 3.547 27.385 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.201 2.617 26.079 1.00 25.00 C ATOM 393 CZ TYR A 27 6.760 2.940 27.315 1.00 25.00 C ATOM 394 OH TYR A 27 6.064 2.656 28.461 1.00 25.00 O ATOM 0 H TYR A 27 6.977 5.014 22.521 1.00 25.00 H new ATOM 0 HA TYR A 27 9.309 5.890 24.099 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.502 3.249 22.841 1.00 25.00 H new ATOM 0 HB3 TYR A 27 9.964 3.520 23.768 1.00 25.00 H new ATOM 0 HD1 TYR A 27 9.702 4.308 26.241 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.464 2.671 23.931 1.00 25.00 H new ATOM 0 HE1 TYR A 27 8.453 3.791 28.344 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.233 2.141 26.031 1.00 25.00 H new ATOM 0 HH TYR A 27 5.209 2.238 28.229 1.00 25.00 H new ATOM 404 N PHE A 28 11.015 5.545 22.107 1.00 25.00 N ATOM 405 CA PHE A 28 11.853 5.682 20.926 1.00 25.00 C ATOM 406 C PHE A 28 12.711 4.443 20.915 1.00 25.00 C ATOM 407 O PHE A 28 12.764 3.716 19.943 1.00 25.00 O ATOM 408 CB PHE A 28 12.689 6.964 21.020 1.00 25.00 C ATOM 409 CG PHE A 28 12.867 7.675 19.704 1.00 25.00 C ATOM 410 CD1 PHE A 28 14.133 7.755 19.095 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.769 8.294 19.074 1.00 25.00 C ATOM 412 CE1 PHE A 28 14.306 8.456 17.873 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.933 8.990 17.848 1.00 25.00 C ATOM 414 CZ PHE A 28 13.202 9.071 17.251 1.00 25.00 C ATOM 0 H PHE A 28 11.524 5.474 22.988 1.00 25.00 H new ATOM 0 HA PHE A 28 11.279 5.767 20.003 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.215 7.644 21.728 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.671 6.717 21.424 1.00 25.00 H new ATOM 0 HD1 PHE A 28 14.982 7.278 19.562 1.00 25.00 H new ATOM 0 HD2 PHE A 28 10.791 8.238 19.529 1.00 25.00 H new ATOM 0 HE1 PHE A 28 15.284 8.518 17.420 1.00 25.00 H new ATOM 0 HE2 PHE A 28 11.082 9.457 17.374 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.331 9.602 16.320 1.00 25.00 H new ATOM 424 N ASN A 29 13.303 4.158 22.065 1.00 25.00 N ATOM 425 CA ASN A 29 14.142 2.978 22.222 1.00 25.00 C ATOM 426 C ASN A 29 13.724 2.147 23.399 1.00 25.00 C ATOM 427 O ASN A 29 14.489 1.345 23.910 1.00 25.00 O ATOM 428 CB ASN A 29 15.590 3.415 22.404 1.00 25.00 C ATOM 429 CG ASN A 29 16.138 4.196 21.218 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.723 4.026 20.082 1.00 25.00 O ATOM 431 ND2 ASN A 29 17.059 5.079 21.492 1.00 25.00 N ATOM 0 H ASN A 29 13.218 4.729 22.906 1.00 25.00 H new ATOM 0 HA ASN A 29 14.034 2.367 21.326 1.00 25.00 H new ATOM 0 HB2 ASN A 29 15.667 4.029 23.301 1.00 25.00 H new ATOM 0 HB3 ASN A 29 16.210 2.534 22.567 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.454 5.652 20.746 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.384 5.196 22.452 1.00 25.00 H new ATOM 438 N ARG A 30 12.486 2.366 23.817 1.00 25.00 N ATOM 439 CA ARG A 30 11.876 1.634 24.932 1.00 25.00 C ATOM 440 C ARG A 30 12.827 1.406 26.122 1.00 25.00 C ATOM 441 O ARG A 30 13.023 0.275 26.553 1.00 25.00 O ATOM 442 CB ARG A 30 11.385 0.293 24.400 1.00 25.00 C ATOM 443 CG ARG A 30 10.773 0.375 23.021 1.00 25.00 C ATOM 444 CD ARG A 30 9.580 -0.565 22.848 1.00 25.00 C ATOM 445 NE ARG A 30 9.903 -1.967 23.163 1.00 25.00 N ATOM 446 CZ ARG A 30 9.050 -2.984 23.074 1.00 25.00 C ATOM 447 NH1 ARG A 30 7.813 -2.829 22.667 1.00 25.00 N ATOM 448 NH2 ARG A 30 9.451 -4.180 23.405 1.00 25.00 N ATOM 0 H ARG A 30 11.868 3.059 23.394 1.00 25.00 H new ATOM 0 HA ARG A 30 11.058 2.242 25.319 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.221 -0.407 24.376 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.648 -0.115 25.092 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.454 1.400 22.830 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.532 0.134 22.276 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.766 -0.232 23.491 1.00 25.00 H new ATOM 0 HD3 ARG A 30 9.221 -0.502 21.821 1.00 25.00 H new ATOM 0 HE ARG A 30 10.853 -2.174 23.473 1.00 25.00 H new ATOM 0 HH11 ARG A 30 7.475 -1.903 22.405 1.00 25.00 H new ATOM 0 HH12 ARG A 30 7.189 -3.634 22.612 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.408 -4.326 23.727 1.00 25.00 H new ATOM 0 HH22 ARG A 30 8.808 -4.969 23.342 1.00 25.00 H new ATOM 462 N PRO A 31 13.481 2.477 26.609 1.00 25.00 N ATOM 463 CA PRO A 31 14.599 2.188 27.514 1.00 25.00 C ATOM 464 C PRO A 31 14.215 1.770 28.919 1.00 25.00 C ATOM 465 O PRO A 31 14.926 1.027 29.586 1.00 25.00 O ATOM 466 CB PRO A 31 15.335 3.522 27.563 1.00 25.00 C ATOM 467 CG PRO A 31 14.283 4.553 27.330 1.00 25.00 C ATOM 468 CD PRO A 31 13.391 3.918 26.297 1.00 25.00 C ATOM 0 HA PRO A 31 15.170 1.335 27.147 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.824 3.668 28.526 1.00 25.00 H new ATOM 0 HB3 PRO A 31 16.112 3.572 26.800 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.737 4.783 28.245 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.711 5.489 26.970 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.366 4.282 26.372 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.733 4.132 25.284 1.00 25.00 H new ATOM 662 N GLY A 43 16.132 0.830 18.817 1.00 25.00 N ATOM 663 CA GLY A 43 14.714 1.135 18.851 1.00 25.00 C ATOM 664 C GLY A 43 14.140 1.460 17.491 1.00 25.00 C ATOM 665 O GLY A 43 14.611 0.953 16.471 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.176 0.285 19.271 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.547 1.980 19.520 1.00 25.00 H new ATOM 669 N ILE A 44 13.141 2.332 17.482 1.00 25.00 N ATOM 670 CA ILE A 44 12.403 2.717 16.277 1.00 25.00 C ATOM 671 C ILE A 44 13.306 3.214 15.149 1.00 25.00 C ATOM 672 O ILE A 44 13.032 2.970 13.986 1.00 25.00 O ATOM 673 CB ILE A 44 11.351 3.832 16.645 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.384 4.116 15.481 1.00 25.00 C ATOM 675 CG2 ILE A 44 12.065 5.159 17.049 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.288 3.078 15.281 1.00 25.00 C ATOM 0 H ILE A 44 12.811 2.803 18.325 1.00 25.00 H new ATOM 0 HA ILE A 44 11.905 1.821 15.907 1.00 25.00 H new ATOM 0 HB ILE A 44 10.776 3.453 17.490 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.917 5.087 15.646 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.962 4.193 14.560 1.00 25.00 H new ATOM 0 HG21 ILE A 44 11.318 5.913 17.298 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.703 4.980 17.915 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.674 5.513 16.217 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.661 3.369 14.438 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.739 2.107 15.079 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.678 3.015 16.182 1.00 25.00 H new ATOM 688 N VAL A 45 14.408 3.867 15.478 1.00 25.00 N ATOM 689 CA VAL A 45 15.308 4.396 14.455 1.00 25.00 C ATOM 690 C VAL A 45 15.842 3.257 13.592 1.00 25.00 C ATOM 691 O VAL A 45 15.971 3.380 12.383 1.00 25.00 O ATOM 692 CB VAL A 45 16.518 5.126 15.084 1.00 25.00 C ATOM 693 CG1 VAL A 45 17.302 5.905 14.021 1.00 25.00 C ATOM 694 CG2 VAL A 45 16.093 6.080 16.156 1.00 25.00 C ATOM 0 H VAL A 45 14.704 4.045 16.438 1.00 25.00 H new ATOM 0 HA VAL A 45 14.735 5.103 13.855 1.00 25.00 H new ATOM 0 HB VAL A 45 17.153 4.356 15.523 1.00 25.00 H new ATOM 0 HG11 VAL A 45 18.147 6.409 14.489 1.00 25.00 H new ATOM 0 HG12 VAL A 45 17.667 5.215 13.260 1.00 25.00 H new ATOM 0 HG13 VAL A 45 16.650 6.645 13.557 1.00 25.00 H new ATOM 0 HG21 VAL A 45 16.971 6.573 16.573 1.00 25.00 H new ATOM 0 HG22 VAL A 45 15.423 6.829 15.732 1.00 25.00 H new ATOM 0 HG23 VAL A 45 15.575 5.534 16.944 1.00 25.00 H new ATOM 704 N GLU A 46 16.120 2.124 14.212 1.00 25.00 N ATOM 705 CA GLU A 46 16.665 0.977 13.492 1.00 25.00 C ATOM 706 C GLU A 46 15.629 0.327 12.598 1.00 25.00 C ATOM 707 O GLU A 46 15.970 -0.392 11.670 1.00 25.00 O ATOM 708 CB GLU A 46 17.237 -0.037 14.466 1.00 25.00 C ATOM 709 CG GLU A 46 18.384 0.525 15.299 1.00 25.00 C ATOM 710 CD GLU A 46 19.535 -0.434 15.410 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.444 -1.539 15.869 1.00 25.00 O ATOM 712 OE2 GLU A 46 20.639 0.039 14.954 1.00 25.00 O ATOM 0 H GLU A 46 15.979 1.969 15.210 1.00 25.00 H new ATOM 0 HA GLU A 46 17.466 1.344 12.850 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.445 -0.381 15.132 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.589 -0.907 13.912 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.732 1.456 14.852 1.00 25.00 H new ATOM 0 HG3 GLU A 46 18.019 0.768 16.297 1.00 25.00 H new ATOM 719 N GLU A 47 14.365 0.599 12.873 1.00 25.00 N ATOM 720 CA GLU A 47 13.280 0.031 12.092 1.00 25.00 C ATOM 721 C GLU A 47 12.776 1.006 11.027 1.00 25.00 C ATOM 722 O GLU A 47 12.270 0.580 10.010 1.00 25.00 O ATOM 723 CB GLU A 47 12.145 -0.388 13.031 1.00 25.00 C ATOM 724 CG GLU A 47 12.625 -1.365 14.107 1.00 25.00 C ATOM 725 CD GLU A 47 11.506 -1.918 14.936 1.00 25.00 C ATOM 726 OE1 GLU A 47 11.402 -1.722 16.113 1.00 25.00 O ATOM 727 OE2 GLU A 47 10.693 -2.676 14.273 1.00 25.00 O ATOM 0 H GLU A 47 14.065 1.210 13.632 1.00 25.00 H new ATOM 0 HA GLU A 47 13.656 -0.846 11.564 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.722 0.497 13.507 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.346 -0.850 12.451 1.00 25.00 H new ATOM 0 HG2 GLU A 47 13.158 -2.188 13.631 1.00 25.00 H new ATOM 0 HG3 GLU A 47 13.337 -0.858 14.759 1.00 25.00 H new ATOM 734 N CYS A 48 12.919 2.304 11.274 1.00 25.00 N ATOM 735 CA CYS A 48 12.381 3.335 10.370 1.00 25.00 C ATOM 736 C CYS A 48 13.397 4.232 9.654 1.00 25.00 C ATOM 737 O CYS A 48 13.037 4.891 8.696 1.00 25.00 O ATOM 738 CB CYS A 48 11.426 4.243 11.141 1.00 25.00 C ATOM 739 SG CYS A 48 9.903 3.417 11.693 1.00 25.00 S ATOM 0 H CYS A 48 13.402 2.675 12.092 1.00 25.00 H new ATOM 0 HA CYS A 48 11.896 2.756 9.584 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.945 4.644 12.011 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.159 5.091 10.511 1.00 25.00 H new ATOM 744 N CYS A 49 14.641 4.277 10.110 1.00 25.00 N ATOM 745 CA CYS A 49 15.672 5.097 9.451 1.00 25.00 C ATOM 746 C CYS A 49 16.732 4.192 8.839 1.00 25.00 C ATOM 747 O CYS A 49 17.091 4.333 7.679 1.00 25.00 O ATOM 748 CB CYS A 49 16.323 6.062 10.452 1.00 25.00 C ATOM 749 SG CYS A 49 17.451 7.271 9.678 1.00 25.00 S ATOM 0 H CYS A 49 14.969 3.762 10.928 1.00 25.00 H new ATOM 0 HA CYS A 49 15.198 5.686 8.665 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.540 6.600 10.987 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.876 5.485 11.193 1.00 25.00 H new ATOM 754 N PHE A 50 17.199 3.224 9.618 1.00 25.00 N ATOM 755 CA PHE A 50 18.176 2.253 9.121 1.00 25.00 C ATOM 756 C PHE A 50 17.469 1.175 8.280 1.00 25.00 C ATOM 757 O PHE A 50 18.115 0.401 7.575 1.00 25.00 O ATOM 758 CB PHE A 50 18.926 1.597 10.288 1.00 25.00 C ATOM 759 CG PHE A 50 19.768 2.563 11.109 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.261 3.151 12.288 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.087 2.869 10.724 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.046 4.002 13.078 1.00 25.00 C ATOM 763 CE2 PHE A 50 21.884 3.750 11.514 1.00 25.00 C ATOM 764 CZ PHE A 50 21.347 4.310 12.699 1.00 25.00 C ATOM 0 H PHE A 50 16.922 3.088 10.590 1.00 25.00 H new ATOM 0 HA PHE A 50 18.897 2.779 8.495 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.202 1.114 10.945 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.573 0.813 9.895 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.245 2.940 12.588 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.498 2.434 9.825 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.638 4.421 13.986 1.00 25.00 H new ATOM 0 HE2 PHE A 50 22.892 3.989 11.210 1.00 25.00 H new ATOM 0 HZ PHE A 50 21.946 4.973 13.305 1.00 25.00 H new ATOM 774 N ARG A 51 16.140 1.146 8.354 1.00 25.00 N ATOM 775 CA ARG A 51 15.296 0.246 7.553 1.00 25.00 C ATOM 776 C ARG A 51 14.014 0.999 7.275 1.00 25.00 C ATOM 777 O ARG A 51 13.836 2.092 7.775 1.00 25.00 O ATOM 778 CB ARG A 51 14.939 -1.049 8.301 1.00 25.00 C ATOM 779 CG ARG A 51 16.100 -2.023 8.513 1.00 25.00 C ATOM 780 CD ARG A 51 16.627 -2.573 7.187 1.00 25.00 C ATOM 781 NE ARG A 51 17.743 -3.511 7.391 1.00 25.00 N ATOM 782 CZ ARG A 51 18.413 -4.125 6.421 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.126 -3.953 5.153 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.393 -4.926 6.733 1.00 25.00 N ATOM 0 H ARG A 51 15.607 1.752 8.978 1.00 25.00 H new ATOM 0 HA ARG A 51 15.835 -0.039 6.650 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.526 -0.785 9.274 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.152 -1.563 7.749 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.907 -1.517 9.043 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.772 -2.849 9.144 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.820 -3.078 6.656 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.956 -1.748 6.556 1.00 25.00 H new ATOM 0 HE ARG A 51 18.024 -3.705 8.352 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.365 -3.330 4.882 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.664 -4.442 4.437 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.638 -5.075 7.712 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.915 -5.403 5.998 1.00 25.00 H new ATOM 798 N SER A 52 13.133 0.398 6.496 1.00 25.00 N ATOM 799 CA SER A 52 11.841 0.974 6.167 1.00 25.00 C ATOM 800 C SER A 52 10.766 0.483 7.132 1.00 25.00 C ATOM 801 O SER A 52 10.837 -0.652 7.608 1.00 25.00 O ATOM 802 CB SER A 52 11.486 0.519 4.764 1.00 25.00 C ATOM 803 OG SER A 52 11.495 -0.898 4.697 1.00 25.00 O ATOM 0 H SER A 52 13.296 -0.514 6.069 1.00 25.00 H new ATOM 0 HA SER A 52 11.893 2.060 6.237 1.00 25.00 H new ATOM 0 HB2 SER A 52 10.502 0.898 4.488 1.00 25.00 H new ATOM 0 HB3 SER A 52 12.198 0.930 4.048 1.00 25.00 H new ATOM 0 HG SER A 52 11.263 -1.184 3.789 1.00 25.00 H new ATOM 809 N CYS A 53 9.752 1.303 7.375 1.00 25.00 N ATOM 810 CA CYS A 53 8.647 0.924 8.257 1.00 25.00 C ATOM 811 C CYS A 53 7.323 1.547 7.817 1.00 25.00 C ATOM 812 O CYS A 53 7.294 2.502 7.043 1.00 25.00 O ATOM 813 CB CYS A 53 8.950 1.361 9.691 1.00 25.00 C ATOM 814 SG CYS A 53 8.856 3.156 9.975 1.00 25.00 S ATOM 0 H CYS A 53 9.668 2.237 6.975 1.00 25.00 H new ATOM 0 HA CYS A 53 8.549 -0.160 8.203 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.251 0.863 10.363 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.949 1.016 9.958 1.00 25.00 H new ATOM 819 N ASP A 54 6.237 1.009 8.350 1.00 25.00 N ATOM 820 CA ASP A 54 4.890 1.526 8.106 1.00 25.00 C ATOM 821 C ASP A 54 4.407 2.214 9.373 1.00 25.00 C ATOM 822 O ASP A 54 4.952 1.978 10.453 1.00 25.00 O ATOM 823 CB ASP A 54 3.936 0.377 7.773 1.00 25.00 C ATOM 824 CG ASP A 54 4.136 -0.153 6.372 1.00 25.00 C ATOM 825 OD1 ASP A 54 4.661 -1.273 6.224 1.00 25.00 O ATOM 826 OD2 ASP A 54 3.743 0.551 5.414 1.00 25.00 O ATOM 0 H ASP A 54 6.260 0.198 8.968 1.00 25.00 H new ATOM 0 HA ASP A 54 4.912 2.224 7.269 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.083 -0.432 8.489 1.00 25.00 H new ATOM 0 HB3 ASP A 54 2.907 0.719 7.885 1.00 25.00 H new ATOM 831 N LEU A 55 3.342 3.003 9.261 1.00 25.00 N ATOM 832 CA LEU A 55 2.746 3.683 10.422 1.00 25.00 C ATOM 833 C LEU A 55 2.319 2.680 11.475 1.00 25.00 C ATOM 834 O LEU A 55 2.301 2.966 12.656 1.00 25.00 O ATOM 835 CB LEU A 55 1.528 4.524 9.984 1.00 25.00 C ATOM 836 CG LEU A 55 0.078 4.013 10.147 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.876 5.203 10.117 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.303 3.037 9.017 1.00 25.00 C ATOM 0 H LEU A 55 2.868 3.192 8.378 1.00 25.00 H new ATOM 0 HA LEU A 55 3.502 4.341 10.851 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.590 5.470 10.521 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.665 4.748 8.926 1.00 25.00 H new ATOM 0 HG LEU A 55 0.006 3.485 11.098 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.901 4.851 10.231 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.633 5.884 10.932 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.776 5.726 9.166 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.328 2.696 9.161 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.221 3.544 8.055 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.370 2.180 9.034 1.00 25.00 H new ATOM 850 N ALA A 56 1.962 1.499 11.010 1.00 25.00 N ATOM 851 CA ALA A 56 1.448 0.452 11.858 1.00 25.00 C ATOM 852 C ALA A 56 2.567 -0.160 12.713 1.00 25.00 C ATOM 853 O ALA A 56 2.390 -0.407 13.899 1.00 25.00 O ATOM 854 CB ALA A 56 0.794 -0.573 10.967 1.00 25.00 C ATOM 0 H ALA A 56 2.023 1.241 10.025 1.00 25.00 H new ATOM 0 HA ALA A 56 0.714 0.849 12.559 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.393 -1.382 11.577 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.016 -0.105 10.407 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.531 -0.974 10.272 1.00 25.00 H new ATOM 860 N LEU A 57 3.740 -0.335 12.116 1.00 25.00 N ATOM 861 CA LEU A 57 4.917 -0.811 12.846 1.00 25.00 C ATOM 862 C LEU A 57 5.295 0.260 13.857 1.00 25.00 C ATOM 863 O LEU A 57 5.585 -0.013 15.014 1.00 25.00 O ATOM 864 CB LEU A 57 6.074 -1.054 11.857 1.00 25.00 C ATOM 865 CG LEU A 57 7.421 -1.580 12.400 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.209 -2.204 11.243 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.280 -0.486 13.062 1.00 25.00 C ATOM 0 H LEU A 57 3.905 -0.155 11.126 1.00 25.00 H new ATOM 0 HA LEU A 57 4.706 -1.750 13.358 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.723 -1.761 11.106 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.271 -0.114 11.342 1.00 25.00 H new ATOM 0 HG LEU A 57 7.193 -2.315 13.172 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.163 -2.580 11.613 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.637 -3.027 10.815 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.389 -1.450 10.477 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.212 -0.923 13.422 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.502 0.293 12.333 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.735 -0.053 13.901 1.00 25.00 H new ATOM 879 N LEU A 58 5.283 1.494 13.394 1.00 25.00 N ATOM 880 CA LEU A 58 5.654 2.638 14.185 1.00 25.00 C ATOM 881 C LEU A 58 4.741 2.850 15.398 1.00 25.00 C ATOM 882 O LEU A 58 5.199 3.210 16.479 1.00 25.00 O ATOM 883 CB LEU A 58 5.630 3.812 13.218 1.00 25.00 C ATOM 884 CG LEU A 58 6.186 5.132 13.689 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.864 5.832 12.530 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.082 5.989 14.238 1.00 25.00 C ATOM 0 H LEU A 58 5.009 1.728 12.440 1.00 25.00 H new ATOM 0 HA LEU A 58 6.640 2.507 14.632 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.180 3.519 12.324 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.595 3.975 12.917 1.00 25.00 H new ATOM 0 HG LEU A 58 6.915 4.957 14.480 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.267 6.787 12.867 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.675 5.209 12.153 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.139 6.005 11.735 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.493 6.940 14.576 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.341 6.170 13.460 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.609 5.480 15.078 1.00 25.00 H new ATOM 898 N GLU A 59 3.463 2.557 15.227 1.00 25.00 N ATOM 899 CA GLU A 59 2.466 2.683 16.290 1.00 25.00 C ATOM 900 C GLU A 59 2.706 1.743 17.479 1.00 25.00 C ATOM 901 O GLU A 59 2.255 2.005 18.589 1.00 25.00 O ATOM 902 CB GLU A 59 1.083 2.431 15.680 1.00 25.00 C ATOM 903 CG GLU A 59 -0.075 2.702 16.609 1.00 25.00 C ATOM 904 CD GLU A 59 -1.377 2.835 15.875 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.852 1.973 15.193 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.935 3.981 16.025 1.00 25.00 O ATOM 0 H GLU A 59 3.080 2.222 14.343 1.00 25.00 H new ATOM 0 HA GLU A 59 2.541 3.691 16.699 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.973 3.055 14.793 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.030 1.394 15.349 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.151 1.893 17.336 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.118 3.617 17.169 1.00 25.00 H new ATOM 914 N THR A 60 3.462 0.676 17.278 1.00 25.00 N ATOM 915 CA THR A 60 3.751 -0.262 18.370 1.00 25.00 C ATOM 916 C THR A 60 4.593 0.381 19.475 1.00 25.00 C ATOM 917 O THR A 60 4.682 -0.137 20.587 1.00 25.00 O ATOM 918 CB THR A 60 4.453 -1.530 17.863 1.00 25.00 C ATOM 919 OG1 THR A 60 5.763 -1.205 17.388 1.00 25.00 O ATOM 920 CG2 THR A 60 3.657 -2.152 16.724 1.00 25.00 C ATOM 0 H THR A 60 3.886 0.432 16.383 1.00 25.00 H new ATOM 0 HA THR A 60 2.784 -0.540 18.790 1.00 25.00 H new ATOM 0 HB THR A 60 4.524 -2.239 18.688 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.694 -0.555 16.658 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.165 -3.050 16.373 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.660 -2.414 17.078 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.576 -1.438 15.905 1.00 25.00 H new ATOM 928 N TYR A 61 5.225 1.505 19.160 1.00 25.00 N ATOM 929 CA TYR A 61 6.042 2.230 20.127 1.00 25.00 C ATOM 930 C TYR A 61 5.243 3.217 20.987 1.00 25.00 C ATOM 931 O TYR A 61 5.827 3.898 21.822 1.00 25.00 O ATOM 932 CB TYR A 61 7.160 2.979 19.396 1.00 25.00 C ATOM 933 CG TYR A 61 8.364 2.109 19.121 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.509 2.196 19.938 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.368 1.187 18.052 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.636 1.371 19.705 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.497 0.364 17.807 1.00 25.00 C ATOM 938 CZ TYR A 61 10.617 0.458 18.644 1.00 25.00 C ATOM 939 OH TYR A 61 11.703 -0.347 18.425 1.00 25.00 O ATOM 0 H TYR A 61 5.187 1.937 18.237 1.00 25.00 H new ATOM 0 HA TYR A 61 6.454 1.484 20.807 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.775 3.367 18.453 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.467 3.838 19.993 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.527 2.903 20.754 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.501 1.107 17.413 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.505 1.446 20.342 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.493 -0.331 16.980 1.00 25.00 H new ATOM 0 HH TYR A 61 11.545 -0.902 17.633 1.00 25.00 H new ATOM 949 N CYS A 62 3.931 3.312 20.809 1.00 25.00 N ATOM 950 CA CYS A 62 3.137 4.238 21.627 1.00 25.00 C ATOM 951 C CYS A 62 3.201 3.874 23.111 1.00 25.00 C ATOM 952 O CYS A 62 3.319 2.709 23.475 1.00 25.00 O ATOM 953 CB CYS A 62 1.672 4.252 21.180 1.00 25.00 C ATOM 954 SG CYS A 62 1.408 4.863 19.483 1.00 25.00 S ATOM 0 H CYS A 62 3.399 2.776 20.124 1.00 25.00 H new ATOM 0 HA CYS A 62 3.568 5.229 21.487 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.272 3.241 21.255 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.100 4.873 21.870 1.00 25.00 H new ATOM 959 N ALA A 63 3.104 4.885 23.965 1.00 25.00 N ATOM 960 CA ALA A 63 3.161 4.688 25.413 1.00 25.00 C ATOM 961 C ALA A 63 1.742 4.611 25.992 1.00 25.00 C ATOM 962 O ALA A 63 1.499 4.994 27.132 1.00 25.00 O ATOM 963 CB ALA A 63 3.956 5.828 26.064 1.00 25.00 C ATOM 0 H ALA A 63 2.985 5.857 23.680 1.00 25.00 H new ATOM 0 HA ALA A 63 3.668 3.747 25.628 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.995 5.675 27.143 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.969 5.840 25.663 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.469 6.780 25.850 1.00 25.00 H new