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 -21:sc= 0.207 USER MOD Single : A 16 THR OG1 : rot 76:sc= 0.567 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.432 K(o=-0.43,f=-4.8!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -91:sc= 1.27 USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.952 6.047 4.736 1.00 25.00 N ATOM 99 CA THR A 7 11.955 6.023 5.790 1.00 25.00 C ATOM 100 C THR A 7 11.873 7.331 6.542 1.00 25.00 C ATOM 101 O THR A 7 11.644 8.387 5.941 1.00 25.00 O ATOM 102 CB THR A 7 13.372 5.910 5.219 1.00 25.00 C ATOM 103 OG1 THR A 7 13.541 6.885 4.184 1.00 25.00 O ATOM 104 CG2 THR A 7 13.607 4.547 4.647 1.00 25.00 C ATOM 0 HA THR A 7 11.762 5.161 6.429 1.00 25.00 H new ATOM 0 HB THR A 7 14.087 6.081 6.024 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.663 7.154 3.841 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.619 4.490 4.247 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.483 3.798 5.429 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.890 4.359 3.848 1.00 25.00 H new ATOM 112 N LEU A 8 12.088 7.259 7.844 1.00 25.00 N ATOM 113 CA LEU A 8 12.063 8.432 8.712 1.00 25.00 C ATOM 114 C LEU A 8 13.225 8.427 9.650 1.00 25.00 C ATOM 115 O LEU A 8 13.599 7.403 10.206 1.00 25.00 O ATOM 116 CB LEU A 8 10.831 8.454 9.588 1.00 25.00 C ATOM 117 CG LEU A 8 9.482 8.480 8.915 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.392 8.312 9.895 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.268 9.784 8.138 1.00 25.00 C ATOM 0 H LEU A 8 12.285 6.386 8.334 1.00 25.00 H new ATOM 0 HA LEU A 8 12.084 9.294 8.045 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.865 7.576 10.233 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.898 9.328 10.235 1.00 25.00 H new ATOM 0 HG LEU A 8 9.463 7.645 8.214 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.432 8.335 9.379 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.506 7.356 10.406 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.431 9.121 10.625 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.286 9.769 7.665 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.328 10.630 8.823 1.00 25.00 H new ATOM 0 HD23 LEU A 8 10.038 9.882 7.372 1.00 25.00 H new ATOM 131 N CYS A 9 13.738 9.609 9.879 1.00 25.00 N ATOM 132 CA CYS A 9 14.902 9.798 10.733 1.00 25.00 C ATOM 133 C CYS A 9 14.642 10.884 11.780 1.00 25.00 C ATOM 134 O CYS A 9 13.494 11.238 12.042 1.00 25.00 O ATOM 135 CB CYS A 9 16.112 10.114 9.852 1.00 25.00 C ATOM 136 SG CYS A 9 16.614 8.690 8.818 1.00 25.00 S ATOM 0 H CYS A 9 13.367 10.473 9.483 1.00 25.00 H new ATOM 0 HA CYS A 9 15.109 8.884 11.289 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.878 10.962 9.208 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.949 10.414 10.483 1.00 25.00 H new ATOM 141 N GLY A 10 15.698 11.334 12.449 1.00 25.00 N ATOM 142 CA GLY A 10 15.559 12.275 13.553 1.00 25.00 C ATOM 143 C GLY A 10 14.777 13.530 13.211 1.00 25.00 C ATOM 144 O GLY A 10 15.233 14.371 12.455 1.00 25.00 O ATOM 0 H GLY A 10 16.660 11.062 12.245 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.068 11.771 14.385 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.553 12.563 13.897 1.00 25.00 H new ATOM 148 N GLY A 11 13.596 13.647 13.802 1.00 25.00 N ATOM 149 CA GLY A 11 12.714 14.770 13.538 1.00 25.00 C ATOM 150 C GLY A 11 11.466 14.303 12.821 1.00 25.00 C ATOM 151 O GLY A 11 10.379 14.375 13.379 1.00 25.00 O ATOM 0 H GLY A 11 13.227 12.972 14.472 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.442 15.256 14.475 1.00 25.00 H new ATOM 0 HA3 GLY A 11 13.232 15.513 12.932 1.00 25.00 H new ATOM 155 N GLU A 12 11.611 13.764 11.619 1.00 25.00 N ATOM 156 CA GLU A 12 10.441 13.298 10.858 1.00 25.00 C ATOM 157 C GLU A 12 9.795 12.108 11.562 1.00 25.00 C ATOM 158 O GLU A 12 8.572 11.971 11.611 1.00 25.00 O ATOM 159 CB GLU A 12 10.822 12.868 9.434 1.00 25.00 C ATOM 160 CG GLU A 12 11.941 13.662 8.775 1.00 25.00 C ATOM 161 CD GLU A 12 13.256 12.908 8.836 1.00 25.00 C ATOM 162 OE1 GLU A 12 14.143 13.312 9.608 1.00 25.00 O ATOM 163 OE2 GLU A 12 13.368 11.856 8.174 1.00 25.00 O ATOM 0 H GLU A 12 12.507 13.636 11.149 1.00 25.00 H new ATOM 0 HA GLU A 12 9.744 14.134 10.801 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.114 11.818 9.458 1.00 25.00 H new ATOM 0 HB3 GLU A 12 9.935 12.938 8.805 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.683 13.866 7.736 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.048 14.626 9.272 1.00 25.00 H new ATOM 170 N LEU A 13 10.633 11.249 12.122 1.00 25.00 N ATOM 171 CA LEU A 13 10.158 10.060 12.817 1.00 25.00 C ATOM 172 C LEU A 13 9.402 10.464 14.069 1.00 25.00 C ATOM 173 O LEU A 13 8.387 9.877 14.410 1.00 25.00 O ATOM 174 CB LEU A 13 11.347 9.156 13.168 1.00 25.00 C ATOM 175 CG LEU A 13 11.060 7.742 13.696 1.00 25.00 C ATOM 176 CD1 LEU A 13 9.945 7.023 12.929 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.356 6.942 13.607 1.00 25.00 C ATOM 0 H LEU A 13 11.648 11.353 12.109 1.00 25.00 H new ATOM 0 HA LEU A 13 9.480 9.505 12.168 1.00 25.00 H new ATOM 0 HB2 LEU A 13 11.964 9.058 12.275 1.00 25.00 H new ATOM 0 HB3 LEU A 13 11.948 9.674 13.916 1.00 25.00 H new ATOM 0 HG LEU A 13 10.708 7.825 14.724 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.793 6.030 13.353 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.021 7.596 13.008 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.226 6.930 11.880 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.185 5.931 13.976 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.687 6.899 12.569 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.123 7.424 14.213 1.00 25.00 H new ATOM 189 N VAL A 14 9.894 11.500 14.731 1.00 25.00 N ATOM 190 CA VAL A 14 9.265 12.011 15.946 1.00 25.00 C ATOM 191 C VAL A 14 7.901 12.582 15.607 1.00 25.00 C ATOM 192 O VAL A 14 6.936 12.321 16.310 1.00 25.00 O ATOM 193 CB VAL A 14 10.148 13.107 16.617 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.389 13.837 17.741 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.426 12.466 17.178 1.00 25.00 C ATOM 0 H VAL A 14 10.732 12.008 14.448 1.00 25.00 H new ATOM 0 HA VAL A 14 9.155 11.188 16.652 1.00 25.00 H new ATOM 0 HB VAL A 14 10.407 13.845 15.858 1.00 25.00 H new ATOM 0 HG11 VAL A 14 10.036 14.593 18.185 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.501 14.316 17.329 1.00 25.00 H new ATOM 0 HG13 VAL A 14 9.092 13.119 18.506 1.00 25.00 H new ATOM 0 HG21 VAL A 14 12.042 13.233 17.647 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.160 11.712 17.919 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.984 11.997 16.367 1.00 25.00 H new ATOM 205 N ASP A 15 7.809 13.332 14.521 1.00 25.00 N ATOM 206 CA ASP A 15 6.536 13.930 14.137 1.00 25.00 C ATOM 207 C ASP A 15 5.514 12.849 13.803 1.00 25.00 C ATOM 208 O ASP A 15 4.370 12.903 14.236 1.00 25.00 O ATOM 209 CB ASP A 15 6.715 14.863 12.944 1.00 25.00 C ATOM 210 CG ASP A 15 5.517 15.766 12.740 1.00 25.00 C ATOM 211 OD1 ASP A 15 4.989 16.276 13.754 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.124 15.992 11.578 1.00 25.00 O ATOM 0 H ASP A 15 8.587 13.541 13.896 1.00 25.00 H new ATOM 0 HA ASP A 15 6.169 14.512 14.983 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.606 15.473 13.092 1.00 25.00 H new ATOM 0 HB3 ASP A 15 6.879 14.271 12.043 1.00 25.00 H new ATOM 217 N THR A 16 5.949 11.812 13.105 1.00 25.00 N ATOM 218 CA THR A 16 5.059 10.700 12.783 1.00 25.00 C ATOM 219 C THR A 16 4.632 9.936 14.044 1.00 25.00 C ATOM 220 O THR A 16 3.479 9.530 14.178 1.00 25.00 O ATOM 221 CB THR A 16 5.740 9.750 11.801 1.00 25.00 C ATOM 222 OG1 THR A 16 6.180 10.500 10.666 1.00 25.00 O ATOM 223 CG2 THR A 16 4.790 8.681 11.320 1.00 25.00 C ATOM 0 H THR A 16 6.901 11.714 12.752 1.00 25.00 H new ATOM 0 HA THR A 16 4.162 11.114 12.323 1.00 25.00 H new ATOM 0 HB THR A 16 6.576 9.273 12.312 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.985 11.007 10.901 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.307 8.022 10.623 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.434 8.101 12.171 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.942 9.147 10.818 1.00 25.00 H new ATOM 231 N LEU A 17 5.536 9.779 14.998 1.00 25.00 N ATOM 232 CA LEU A 17 5.193 9.136 16.269 1.00 25.00 C ATOM 233 C LEU A 17 4.179 9.980 17.034 1.00 25.00 C ATOM 234 O LEU A 17 3.243 9.448 17.623 1.00 25.00 O ATOM 235 CB LEU A 17 6.452 8.909 17.106 1.00 25.00 C ATOM 236 CG LEU A 17 7.215 7.647 16.681 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.692 7.780 16.944 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.676 6.406 17.402 1.00 25.00 C ATOM 0 H LEU A 17 6.507 10.083 14.924 1.00 25.00 H new ATOM 0 HA LEU A 17 4.742 8.166 16.060 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.107 9.775 17.014 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.177 8.827 18.157 1.00 25.00 H new ATOM 0 HG LEU A 17 7.061 7.529 15.608 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.201 6.868 16.631 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.087 8.627 16.383 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.859 7.941 18.009 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.235 5.527 17.081 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.787 6.534 18.479 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.622 6.273 17.159 1.00 25.00 H new ATOM 250 N GLN A 18 4.316 11.295 16.966 1.00 25.00 N ATOM 251 CA GLN A 18 3.340 12.191 17.583 1.00 25.00 C ATOM 252 C GLN A 18 2.002 12.079 16.854 1.00 25.00 C ATOM 253 O GLN A 18 0.961 12.159 17.477 1.00 25.00 O ATOM 254 CB GLN A 18 3.833 13.641 17.553 1.00 25.00 C ATOM 255 CG GLN A 18 5.004 13.897 18.504 1.00 25.00 C ATOM 256 CD GLN A 18 5.544 15.316 18.436 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.575 15.893 17.262 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 5.956 15.871 19.445 1.00 25.00 N flip ATOM 0 H GLN A 18 5.087 11.767 16.494 1.00 25.00 H new ATOM 0 HA GLN A 18 3.211 11.896 18.624 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.136 13.894 16.537 1.00 25.00 H new ATOM 0 HB3 GLN A 18 3.009 14.304 17.815 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.685 13.687 19.525 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.809 13.199 18.272 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.916 15.390 20.344 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.340 16.814 19.388 1.00 25.00 H new ATOM 267 N PHE A 19 2.019 11.847 15.553 1.00 25.00 N ATOM 268 CA PHE A 19 0.778 11.683 14.801 1.00 25.00 C ATOM 269 C PHE A 19 0.024 10.394 15.175 1.00 25.00 C ATOM 270 O PHE A 19 -1.176 10.434 15.436 1.00 25.00 O ATOM 271 CB PHE A 19 1.067 11.701 13.297 1.00 25.00 C ATOM 272 CG PHE A 19 -0.170 11.671 12.447 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.647 10.455 11.920 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.871 12.859 12.167 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.822 10.419 11.126 1.00 25.00 C ATOM 276 CE2 PHE A 19 -2.047 12.838 11.375 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.522 11.614 10.855 1.00 25.00 C ATOM 0 H PHE A 19 2.869 11.768 14.995 1.00 25.00 H new ATOM 0 HA PHE A 19 0.133 12.521 15.064 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.641 12.596 13.057 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.692 10.844 13.045 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.112 9.539 12.123 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.509 13.798 12.560 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.180 9.480 10.730 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.578 13.756 11.170 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.418 11.593 10.252 1.00 25.00 H new ATOM 287 N VAL A 20 0.703 9.250 15.194 1.00 25.00 N ATOM 288 CA VAL A 20 0.008 7.982 15.472 1.00 25.00 C ATOM 289 C VAL A 20 -0.368 7.851 16.968 1.00 25.00 C ATOM 290 O VAL A 20 -1.366 7.202 17.318 1.00 25.00 O ATOM 291 CB VAL A 20 0.824 6.725 15.014 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.276 6.867 13.564 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.008 6.478 15.891 1.00 25.00 C ATOM 0 H VAL A 20 1.706 9.167 15.026 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.907 8.013 14.880 1.00 25.00 H new ATOM 0 HB VAL A 20 0.156 5.867 15.098 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.840 5.982 13.270 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.403 6.971 12.919 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.908 7.749 13.465 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.545 5.598 15.538 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.670 7.343 15.861 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.674 6.312 16.915 1.00 25.00 H new ATOM 303 N CYS A 21 0.441 8.438 17.849 1.00 25.00 N ATOM 304 CA CYS A 21 0.236 8.292 19.300 1.00 25.00 C ATOM 305 C CYS A 21 -0.447 9.482 19.974 1.00 25.00 C ATOM 306 O CYS A 21 -1.077 9.322 21.011 1.00 25.00 O ATOM 307 CB CYS A 21 1.573 8.058 20.017 1.00 25.00 C ATOM 308 SG CYS A 21 2.586 6.686 19.366 1.00 25.00 S ATOM 0 H CYS A 21 1.241 9.016 17.592 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.430 7.434 19.391 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.159 8.976 19.964 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.371 7.869 21.071 1.00 25.00 H new ATOM 313 N GLY A 22 -0.314 10.676 19.430 1.00 25.00 N ATOM 314 CA GLY A 22 -0.888 11.849 20.070 1.00 25.00 C ATOM 315 C GLY A 22 -0.378 12.033 21.489 1.00 25.00 C ATOM 316 O GLY A 22 0.757 11.674 21.823 1.00 25.00 O ATOM 0 H GLY A 22 0.180 10.861 18.557 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.650 12.735 19.482 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.974 11.758 20.085 1.00 25.00 H new ATOM 320 N ASP A 23 -1.251 12.545 22.343 1.00 25.00 N ATOM 321 CA ASP A 23 -0.939 12.807 23.753 1.00 25.00 C ATOM 322 C ASP A 23 -0.683 11.546 24.582 1.00 25.00 C ATOM 323 O ASP A 23 -0.310 11.631 25.748 1.00 25.00 O ATOM 324 CB ASP A 23 -2.109 13.561 24.388 1.00 25.00 C ATOM 325 CG ASP A 23 -2.509 14.781 23.592 1.00 25.00 C ATOM 326 OD1 ASP A 23 -3.299 14.611 22.633 1.00 25.00 O ATOM 327 OD2 ASP A 23 -2.023 15.888 23.888 1.00 25.00 O ATOM 0 H ASP A 23 -2.205 12.795 22.082 1.00 25.00 H new ATOM 0 HA ASP A 23 -0.016 13.387 23.758 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -2.964 12.891 24.475 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -1.837 13.864 25.399 1.00 25.00 H new ATOM 332 N ARG A 24 -0.869 10.372 23.987 1.00 25.00 N ATOM 333 CA ARG A 24 -0.623 9.114 24.702 1.00 25.00 C ATOM 334 C ARG A 24 0.873 8.926 24.913 1.00 25.00 C ATOM 335 O ARG A 24 1.293 8.160 25.776 1.00 25.00 O ATOM 336 CB ARG A 24 -1.189 7.921 23.940 1.00 25.00 C ATOM 337 CG ARG A 24 -2.711 7.855 23.985 1.00 25.00 C ATOM 338 CD ARG A 24 -3.255 7.036 22.841 1.00 25.00 C ATOM 339 NE ARG A 24 -3.529 7.911 21.692 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.337 7.601 20.410 1.00 25.00 C ATOM 341 NH1 ARG A 24 -2.864 6.442 20.029 1.00 25.00 N ATOM 342 NH2 ARG A 24 -3.613 8.484 19.489 1.00 25.00 N ATOM 0 H ARG A 24 -1.185 10.260 23.024 1.00 25.00 H new ATOM 0 HA ARG A 24 -1.128 9.170 25.667 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.863 7.973 22.901 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.778 7.002 24.358 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -3.031 7.420 24.932 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -3.123 8.863 23.942 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -2.538 6.265 22.560 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -4.168 6.526 23.148 1.00 25.00 H new ATOM 0 HE ARG A 24 -3.900 8.840 21.894 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -2.627 5.734 20.724 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -2.733 6.246 19.037 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -3.972 9.401 19.753 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.470 8.257 18.505 1.00 25.00 H new ATOM 356 N GLY A 25 1.672 9.630 24.123 1.00 25.00 N ATOM 357 CA GLY A 25 3.115 9.550 24.241 1.00 25.00 C ATOM 358 C GLY A 25 3.672 8.324 23.552 1.00 25.00 C ATOM 359 O GLY A 25 2.927 7.456 23.092 1.00 25.00 O ATOM 0 H GLY A 25 1.342 10.262 23.394 1.00 25.00 H new ATOM 0 HA2 GLY A 25 3.564 10.444 23.809 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.392 9.531 25.295 1.00 25.00 H new ATOM 363 N PHE A 26 4.991 8.251 23.466 1.00 25.00 N ATOM 364 CA PHE A 26 5.659 7.146 22.790 1.00 25.00 C ATOM 365 C PHE A 26 7.062 6.914 23.331 1.00 25.00 C ATOM 366 O PHE A 26 7.624 7.748 24.044 1.00 25.00 O ATOM 367 CB PHE A 26 5.731 7.424 21.284 1.00 25.00 C ATOM 368 CG PHE A 26 6.504 8.662 20.934 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.856 9.908 20.869 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.881 8.593 20.655 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.575 11.079 20.531 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.611 9.756 20.314 1.00 25.00 C ATOM 373 CZ PHE A 26 7.957 11.000 20.257 1.00 25.00 C ATOM 0 H PHE A 26 5.625 8.948 23.858 1.00 25.00 H new ATOM 0 HA PHE A 26 5.074 6.245 22.976 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.189 6.568 20.787 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.718 7.516 20.892 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.799 9.972 21.079 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.387 7.640 20.702 1.00 25.00 H new ATOM 0 HE1 PHE A 26 6.067 12.031 20.483 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.667 9.689 20.098 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.511 11.892 20.004 1.00 25.00 H new ATOM 383 N TYR A 27 7.624 5.781 22.954 1.00 25.00 N ATOM 384 CA TYR A 27 8.991 5.413 23.276 1.00 25.00 C ATOM 385 C TYR A 27 9.768 5.469 21.969 1.00 25.00 C ATOM 386 O TYR A 27 9.175 5.363 20.913 1.00 25.00 O ATOM 387 CB TYR A 27 9.033 3.977 23.790 1.00 25.00 C ATOM 388 CG TYR A 27 8.349 3.737 25.119 1.00 25.00 C ATOM 389 CD1 TYR A 27 9.017 4.018 26.330 1.00 25.00 C ATOM 390 CD2 TYR A 27 7.045 3.188 25.182 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.401 3.750 27.582 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.440 2.906 26.436 1.00 25.00 C ATOM 393 CZ TYR A 27 7.119 3.191 27.619 1.00 25.00 C ATOM 394 OH TYR A 27 6.523 2.918 28.822 1.00 25.00 O ATOM 0 H TYR A 27 7.133 5.076 22.404 1.00 25.00 H new ATOM 0 HA TYR A 27 9.403 6.078 24.036 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.574 3.329 23.043 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.076 3.672 23.878 1.00 25.00 H new ATOM 0 HD1 TYR A 27 10.010 4.442 26.305 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.506 2.982 24.269 1.00 25.00 H new ATOM 0 HE1 TYR A 27 8.920 3.977 28.501 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.453 2.470 26.473 1.00 25.00 H new ATOM 0 HH TYR A 27 5.635 2.534 28.667 1.00 25.00 H new ATOM 404 N PHE A 28 11.092 5.553 22.021 1.00 25.00 N ATOM 405 CA PHE A 28 11.879 5.496 20.792 1.00 25.00 C ATOM 406 C PHE A 28 12.515 4.129 20.770 1.00 25.00 C ATOM 407 O PHE A 28 12.603 3.485 19.750 1.00 25.00 O ATOM 408 CB PHE A 28 12.951 6.590 20.776 1.00 25.00 C ATOM 409 CG PHE A 28 13.068 7.304 19.453 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.969 8.005 18.919 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.283 7.298 18.741 1.00 25.00 C ATOM 412 CE1 PHE A 28 12.075 8.690 17.682 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.402 7.992 17.508 1.00 25.00 C ATOM 414 CZ PHE A 28 13.293 8.682 16.978 1.00 25.00 C ATOM 0 H PHE A 28 11.634 5.658 22.878 1.00 25.00 H new ATOM 0 HA PHE A 28 11.253 5.661 19.915 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.725 7.319 21.554 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.915 6.146 21.026 1.00 25.00 H new ATOM 0 HD1 PHE A 28 11.034 8.021 19.459 1.00 25.00 H new ATOM 0 HD2 PHE A 28 15.132 6.761 19.136 1.00 25.00 H new ATOM 0 HE1 PHE A 28 11.222 9.217 17.281 1.00 25.00 H new ATOM 0 HE2 PHE A 28 15.342 7.991 16.976 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.378 9.202 16.035 1.00 25.00 H new ATOM 424 N ASN A 29 12.943 3.694 21.943 1.00 25.00 N ATOM 425 CA ASN A 29 13.633 2.422 22.112 1.00 25.00 C ATOM 426 C ASN A 29 13.237 1.705 23.382 1.00 25.00 C ATOM 427 O ASN A 29 13.965 0.868 23.896 1.00 25.00 O ATOM 428 CB ASN A 29 15.146 2.646 22.066 1.00 25.00 C ATOM 429 CG ASN A 29 15.600 3.922 22.749 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.973 4.431 23.675 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.701 4.441 22.293 1.00 25.00 N ATOM 0 H ASN A 29 12.822 4.215 22.811 1.00 25.00 H new ATOM 0 HA ASN A 29 13.333 1.775 21.288 1.00 25.00 H new ATOM 0 HB2 ASN A 29 15.643 1.797 22.536 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.469 2.668 21.025 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.070 5.298 22.706 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.196 3.992 21.523 1.00 25.00 H new ATOM 438 N ARG A 30 12.038 2.026 23.851 1.00 25.00 N ATOM 439 CA ARG A 30 11.440 1.378 25.028 1.00 25.00 C ATOM 440 C ARG A 30 12.437 1.159 26.167 1.00 25.00 C ATOM 441 O ARG A 30 12.629 0.041 26.631 1.00 25.00 O ATOM 442 CB ARG A 30 10.846 0.048 24.585 1.00 25.00 C ATOM 443 CG ARG A 30 10.093 0.140 23.327 1.00 25.00 C ATOM 444 CD ARG A 30 9.384 -1.163 23.097 1.00 25.00 C ATOM 445 NE ARG A 30 8.361 -1.025 22.063 1.00 25.00 N ATOM 446 CZ ARG A 30 8.409 -1.527 20.831 1.00 25.00 C ATOM 447 NH1 ARG A 30 9.430 -2.220 20.387 1.00 25.00 N ATOM 448 NH2 ARG A 30 7.404 -1.330 20.032 1.00 25.00 N ATOM 0 H ARG A 30 11.446 2.743 23.431 1.00 25.00 H new ATOM 0 HA ARG A 30 10.672 2.040 25.427 1.00 25.00 H new ATOM 0 HB2 ARG A 30 11.649 -0.680 24.468 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.187 -0.327 25.368 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.375 0.958 23.375 1.00 25.00 H new ATOM 0 HG3 ARG A 30 10.767 0.356 22.498 1.00 25.00 H new ATOM 0 HD2 ARG A 30 10.104 -1.926 22.802 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.924 -1.500 24.026 1.00 25.00 H new ATOM 0 HE ARG A 30 7.528 -0.491 22.310 1.00 25.00 H new ATOM 0 HH11 ARG A 30 10.231 -2.394 20.994 1.00 25.00 H new ATOM 0 HH12 ARG A 30 9.423 -2.585 19.435 1.00 25.00 H new ATOM 0 HH21 ARG A 30 6.595 -0.798 20.352 1.00 25.00 H new ATOM 0 HH22 ARG A 30 7.424 -1.707 19.085 1.00 25.00 H new ATOM 462 N PRO A 31 13.149 2.225 26.568 1.00 25.00 N ATOM 463 CA PRO A 31 14.316 1.931 27.397 1.00 25.00 C ATOM 464 C PRO A 31 14.011 1.769 28.866 1.00 25.00 C ATOM 465 O PRO A 31 14.780 1.198 29.633 1.00 25.00 O ATOM 466 CB PRO A 31 15.170 3.168 27.191 1.00 25.00 C ATOM 467 CG PRO A 31 14.199 4.280 27.006 1.00 25.00 C ATOM 468 CD PRO A 31 13.076 3.658 26.213 1.00 25.00 C ATOM 0 HA PRO A 31 14.773 0.982 27.115 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.817 3.348 28.049 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.817 3.060 26.321 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.846 4.665 27.963 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.648 5.117 26.472 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.111 4.088 26.480 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.208 3.813 25.142 1.00 25.00 H new ATOM 662 N GLY A 43 15.597 0.419 18.697 1.00 25.00 N ATOM 663 CA GLY A 43 14.385 1.203 18.656 1.00 25.00 C ATOM 664 C GLY A 43 13.880 1.481 17.271 1.00 25.00 C ATOM 665 O GLY A 43 14.451 1.029 16.299 1.00 25.00 O ATOM 0 HA2 GLY A 43 13.609 0.681 19.216 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.561 2.151 19.164 1.00 25.00 H new ATOM 669 N ILE A 44 12.820 2.269 17.206 1.00 25.00 N ATOM 670 CA ILE A 44 12.155 2.631 15.960 1.00 25.00 C ATOM 671 C ILE A 44 13.111 3.282 14.963 1.00 25.00 C ATOM 672 O ILE A 44 12.963 3.134 13.769 1.00 25.00 O ATOM 673 CB ILE A 44 10.963 3.579 16.275 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.123 3.845 15.022 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.455 4.921 16.870 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.234 2.698 14.601 1.00 25.00 C ATOM 0 H ILE A 44 12.388 2.684 18.031 1.00 25.00 H new ATOM 0 HA ILE A 44 11.789 1.718 15.491 1.00 25.00 H new ATOM 0 HB ILE A 44 10.340 3.078 17.015 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.501 4.723 15.198 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.793 4.089 14.197 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.599 5.562 17.079 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.001 4.731 17.794 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.113 5.416 16.156 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.678 2.978 13.706 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.847 1.822 14.388 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.535 2.466 15.404 1.00 25.00 H new ATOM 688 N VAL A 45 14.131 3.958 15.457 1.00 25.00 N ATOM 689 CA VAL A 45 15.143 4.538 14.581 1.00 25.00 C ATOM 690 C VAL A 45 15.842 3.450 13.750 1.00 25.00 C ATOM 691 O VAL A 45 16.142 3.665 12.585 1.00 25.00 O ATOM 692 CB VAL A 45 16.154 5.402 15.391 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.838 4.587 16.494 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.182 6.057 14.466 1.00 25.00 C ATOM 0 H VAL A 45 14.284 4.121 16.452 1.00 25.00 H new ATOM 0 HA VAL A 45 14.646 5.206 13.878 1.00 25.00 H new ATOM 0 HB VAL A 45 15.589 6.196 15.879 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.536 5.224 17.037 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.085 4.203 17.183 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.380 3.753 16.047 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.876 6.654 15.058 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.734 5.285 13.931 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.670 6.699 13.750 1.00 25.00 H new ATOM 704 N GLU A 46 16.039 2.262 14.300 1.00 25.00 N ATOM 705 CA GLU A 46 16.663 1.184 13.536 1.00 25.00 C ATOM 706 C GLU A 46 15.657 0.608 12.558 1.00 25.00 C ATOM 707 O GLU A 46 16.020 0.147 11.484 1.00 25.00 O ATOM 708 CB GLU A 46 17.204 0.085 14.452 1.00 25.00 C ATOM 709 CG GLU A 46 18.173 0.612 15.510 1.00 25.00 C ATOM 710 CD GLU A 46 19.078 -0.468 16.094 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.393 -0.367 17.297 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.493 -1.395 15.368 1.00 25.00 O ATOM 0 H GLU A 46 15.782 2.018 15.257 1.00 25.00 H new ATOM 0 HA GLU A 46 17.509 1.598 12.988 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.369 -0.411 14.947 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.709 -0.668 13.847 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.791 1.394 15.069 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.603 1.073 16.317 1.00 25.00 H new ATOM 719 N GLU A 47 14.387 0.677 12.920 1.00 25.00 N ATOM 720 CA GLU A 47 13.325 0.129 12.083 1.00 25.00 C ATOM 721 C GLU A 47 12.911 1.071 10.945 1.00 25.00 C ATOM 722 O GLU A 47 12.397 0.618 9.940 1.00 25.00 O ATOM 723 CB GLU A 47 12.093 -0.199 12.940 1.00 25.00 C ATOM 724 CG GLU A 47 12.390 -1.030 14.202 1.00 25.00 C ATOM 725 CD GLU A 47 13.158 -2.320 13.915 1.00 25.00 C ATOM 726 OE1 GLU A 47 14.187 -2.564 14.594 1.00 25.00 O ATOM 727 OE2 GLU A 47 12.718 -3.107 13.052 1.00 25.00 O ATOM 0 H GLU A 47 14.063 1.106 13.787 1.00 25.00 H new ATOM 0 HA GLU A 47 13.726 -0.777 11.628 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.617 0.735 13.240 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.374 -0.741 12.326 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.965 -0.422 14.901 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.449 -1.278 14.694 1.00 25.00 H new ATOM 734 N CYS A 48 13.112 2.377 11.109 1.00 25.00 N ATOM 735 CA CYS A 48 12.671 3.351 10.099 1.00 25.00 C ATOM 736 C CYS A 48 13.731 4.307 9.522 1.00 25.00 C ATOM 737 O CYS A 48 13.478 4.933 8.506 1.00 25.00 O ATOM 738 CB CYS A 48 11.510 4.177 10.651 1.00 25.00 C ATOM 739 SG CYS A 48 10.203 4.428 9.407 1.00 25.00 S ATOM 0 H CYS A 48 13.572 2.787 11.921 1.00 25.00 H new ATOM 0 HA CYS A 48 12.384 2.725 9.254 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.090 3.675 11.523 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.881 5.145 10.988 1.00 25.00 H new ATOM 744 N CYS A 49 14.906 4.415 10.134 1.00 25.00 N ATOM 745 CA CYS A 49 15.980 5.264 9.579 1.00 25.00 C ATOM 746 C CYS A 49 17.075 4.377 8.984 1.00 25.00 C ATOM 747 O CYS A 49 17.664 4.700 7.960 1.00 25.00 O ATOM 748 CB CYS A 49 16.559 6.196 10.658 1.00 25.00 C ATOM 749 SG CYS A 49 17.709 7.486 10.050 1.00 25.00 S ATOM 0 H CYS A 49 15.147 3.937 11.002 1.00 25.00 H new ATOM 0 HA CYS A 49 15.562 5.892 8.792 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.732 6.685 11.173 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.081 5.588 11.397 1.00 25.00 H new ATOM 754 N PHE A 50 17.313 3.228 9.608 1.00 25.00 N ATOM 755 CA PHE A 50 18.275 2.252 9.078 1.00 25.00 C ATOM 756 C PHE A 50 17.550 1.195 8.228 1.00 25.00 C ATOM 757 O PHE A 50 18.187 0.399 7.530 1.00 25.00 O ATOM 758 CB PHE A 50 19.039 1.568 10.218 1.00 25.00 C ATOM 759 CG PHE A 50 19.935 2.502 11.000 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.293 2.643 10.657 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.435 3.234 12.092 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.141 3.508 11.401 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.268 4.087 12.844 1.00 25.00 C ATOM 764 CZ PHE A 50 21.620 4.226 12.501 1.00 25.00 C ATOM 0 H PHE A 50 16.859 2.945 10.477 1.00 25.00 H new ATOM 0 HA PHE A 50 18.989 2.786 8.451 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.322 1.111 10.900 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.644 0.761 9.804 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.694 2.089 9.821 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.393 3.141 12.359 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.180 3.616 11.126 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.865 4.633 13.684 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.261 4.879 13.075 1.00 25.00 H new ATOM 774 N ARG A 51 16.224 1.205 8.289 1.00 25.00 N ATOM 775 CA ARG A 51 15.355 0.308 7.504 1.00 25.00 C ATOM 776 C ARG A 51 14.145 1.153 7.144 1.00 25.00 C ATOM 777 O ARG A 51 14.131 2.322 7.460 1.00 25.00 O ATOM 778 CB ARG A 51 14.902 -0.913 8.329 1.00 25.00 C ATOM 779 CG ARG A 51 16.013 -1.841 8.755 1.00 25.00 C ATOM 780 CD ARG A 51 16.650 -2.545 7.571 1.00 25.00 C ATOM 781 NE ARG A 51 17.750 -3.418 8.005 1.00 25.00 N ATOM 782 CZ ARG A 51 18.601 -4.034 7.196 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.530 -3.924 5.891 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.543 -4.776 7.708 1.00 25.00 N ATOM 0 H ARG A 51 15.705 1.843 8.892 1.00 25.00 H new ATOM 0 HA ARG A 51 15.881 -0.083 6.633 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.383 -0.559 9.220 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.179 -1.481 7.743 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.773 -1.274 9.292 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.619 -2.583 9.449 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.898 -3.135 7.047 1.00 25.00 H new ATOM 0 HD3 ARG A 51 17.025 -1.806 6.863 1.00 25.00 H new ATOM 0 HE ARG A 51 17.868 -3.561 9.008 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.802 -3.349 5.466 1.00 25.00 H new ATOM 0 HH12 ARG A 51 19.203 -4.413 5.301 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.619 -4.877 8.720 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.204 -5.255 7.096 1.00 25.00 H new ATOM 798 N SER A 52 13.142 0.557 6.521 1.00 25.00 N ATOM 799 CA SER A 52 11.896 1.232 6.202 1.00 25.00 C ATOM 800 C SER A 52 10.815 0.710 7.145 1.00 25.00 C ATOM 801 O SER A 52 10.868 -0.458 7.540 1.00 25.00 O ATOM 802 CB SER A 52 11.513 0.892 4.773 1.00 25.00 C ATOM 803 OG SER A 52 12.495 1.339 3.851 1.00 25.00 O ATOM 0 H SER A 52 13.170 -0.417 6.220 1.00 25.00 H new ATOM 0 HA SER A 52 12.003 2.311 6.311 1.00 25.00 H new ATOM 0 HB2 SER A 52 11.385 -0.186 4.676 1.00 25.00 H new ATOM 0 HB3 SER A 52 10.553 1.349 4.534 1.00 25.00 H new ATOM 0 HG SER A 52 12.220 1.104 2.940 1.00 25.00 H new ATOM 809 N CYS A 53 9.830 1.536 7.478 1.00 25.00 N ATOM 810 CA CYS A 53 8.754 1.121 8.384 1.00 25.00 C ATOM 811 C CYS A 53 7.399 1.631 7.892 1.00 25.00 C ATOM 812 O CYS A 53 7.323 2.365 6.918 1.00 25.00 O ATOM 813 CB CYS A 53 9.024 1.623 9.812 1.00 25.00 C ATOM 814 SG CYS A 53 8.624 3.377 10.129 1.00 25.00 S ATOM 0 H CYS A 53 9.750 2.494 7.138 1.00 25.00 H new ATOM 0 HA CYS A 53 8.727 0.031 8.396 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.452 1.008 10.507 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.078 1.464 10.039 1.00 25.00 H new ATOM 819 N ASP A 54 6.338 1.230 8.578 1.00 25.00 N ATOM 820 CA ASP A 54 4.973 1.640 8.246 1.00 25.00 C ATOM 821 C ASP A 54 4.349 2.208 9.519 1.00 25.00 C ATOM 822 O ASP A 54 4.849 1.935 10.611 1.00 25.00 O ATOM 823 CB ASP A 54 4.171 0.431 7.763 1.00 25.00 C ATOM 824 CG ASP A 54 2.705 0.746 7.604 1.00 25.00 C ATOM 825 OD1 ASP A 54 1.910 0.148 8.350 1.00 25.00 O ATOM 826 OD2 ASP A 54 2.368 1.722 6.908 1.00 25.00 O ATOM 0 H ASP A 54 6.396 0.608 9.385 1.00 25.00 H new ATOM 0 HA ASP A 54 4.973 2.386 7.451 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.573 0.088 6.809 1.00 25.00 H new ATOM 0 HB3 ASP A 54 4.290 -0.388 8.472 1.00 25.00 H new ATOM 831 N LEU A 55 3.256 2.957 9.393 1.00 25.00 N ATOM 832 CA LEU A 55 2.574 3.561 10.546 1.00 25.00 C ATOM 833 C LEU A 55 2.176 2.524 11.573 1.00 25.00 C ATOM 834 O LEU A 55 2.130 2.808 12.757 1.00 25.00 O ATOM 835 CB LEU A 55 1.322 4.342 10.089 1.00 25.00 C ATOM 836 CG LEU A 55 -0.109 3.796 10.299 1.00 25.00 C ATOM 837 CD1 LEU A 55 -1.094 4.965 10.291 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.499 2.807 9.191 1.00 25.00 C ATOM 0 H LEU A 55 2.816 3.164 8.496 1.00 25.00 H new ATOM 0 HA LEU A 55 3.281 4.247 11.012 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.362 5.314 10.580 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.436 4.520 9.020 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.139 3.271 11.254 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -2.106 4.589 10.439 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.843 5.657 11.095 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -1.036 5.484 9.334 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.511 2.442 9.369 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.459 3.309 8.224 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.195 1.967 9.192 1.00 25.00 H new ATOM 850 N ALA A 56 1.873 1.325 11.114 1.00 25.00 N ATOM 851 CA ALA A 56 1.408 0.273 11.986 1.00 25.00 C ATOM 852 C ALA A 56 2.558 -0.266 12.844 1.00 25.00 C ATOM 853 O ALA A 56 2.409 -0.464 14.045 1.00 25.00 O ATOM 854 CB ALA A 56 0.811 -0.799 11.132 1.00 25.00 C ATOM 0 H ALA A 56 1.943 1.057 10.132 1.00 25.00 H new ATOM 0 HA ALA A 56 0.654 0.654 12.675 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.450 -1.610 11.765 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.021 -0.388 10.560 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.568 -1.183 10.448 1.00 25.00 H new ATOM 860 N LEU A 57 3.720 -0.439 12.225 1.00 25.00 N ATOM 861 CA LEU A 57 4.927 -0.871 12.935 1.00 25.00 C ATOM 862 C LEU A 57 5.294 0.224 13.930 1.00 25.00 C ATOM 863 O LEU A 57 5.612 -0.024 15.091 1.00 25.00 O ATOM 864 CB LEU A 57 6.061 -1.087 11.912 1.00 25.00 C ATOM 865 CG LEU A 57 7.390 -1.706 12.386 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.151 -2.220 11.164 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.289 -0.735 13.156 1.00 25.00 C ATOM 0 H LEU A 57 3.856 -0.286 11.226 1.00 25.00 H new ATOM 0 HA LEU A 57 4.763 -1.808 13.467 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.669 -1.720 11.116 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.290 -0.119 11.466 1.00 25.00 H new ATOM 0 HG LEU A 57 7.135 -2.508 13.079 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.095 -2.662 11.483 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.552 -2.974 10.653 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.349 -1.392 10.484 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.204 -1.246 13.455 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.539 0.113 12.518 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.765 -0.380 14.043 1.00 25.00 H new ATOM 879 N LEU A 58 5.221 1.449 13.450 1.00 25.00 N ATOM 880 CA LEU A 58 5.548 2.627 14.212 1.00 25.00 C ATOM 881 C LEU A 58 4.638 2.835 15.425 1.00 25.00 C ATOM 882 O LEU A 58 5.095 3.213 16.503 1.00 25.00 O ATOM 883 CB LEU A 58 5.470 3.781 13.222 1.00 25.00 C ATOM 884 CG LEU A 58 6.024 5.116 13.651 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.648 5.806 12.457 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.932 5.965 14.221 1.00 25.00 C ATOM 0 H LEU A 58 4.925 1.653 12.495 1.00 25.00 H new ATOM 0 HA LEU A 58 6.541 2.540 14.652 1.00 25.00 H new ATOM 0 HB2 LEU A 58 5.991 3.479 12.314 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.423 3.923 12.956 1.00 25.00 H new ATOM 0 HG LEU A 58 6.783 4.963 14.418 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.050 6.772 12.764 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.453 5.188 12.059 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.891 5.956 11.687 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.342 6.927 14.528 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.162 6.123 13.466 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.495 5.464 15.085 1.00 25.00 H new ATOM 898 N GLU A 59 3.363 2.529 15.265 1.00 25.00 N ATOM 899 CA GLU A 59 2.377 2.663 16.336 1.00 25.00 C ATOM 900 C GLU A 59 2.683 1.770 17.534 1.00 25.00 C ATOM 901 O GLU A 59 2.338 2.107 18.662 1.00 25.00 O ATOM 902 CB GLU A 59 0.987 2.341 15.772 1.00 25.00 C ATOM 903 CG GLU A 59 -0.181 2.665 16.700 1.00 25.00 C ATOM 904 CD GLU A 59 -0.429 1.599 17.734 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.549 0.436 17.477 1.00 25.00 O ATOM 906 OE2 GLU A 59 -0.544 2.069 18.938 1.00 25.00 O ATOM 0 H GLU A 59 2.976 2.179 14.389 1.00 25.00 H new ATOM 0 HA GLU A 59 2.413 3.690 16.700 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.854 2.891 14.841 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.950 1.280 15.524 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.015 3.612 17.203 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -1.083 2.801 16.104 1.00 25.00 H new ATOM 914 N THR A 60 3.372 0.662 17.317 1.00 25.00 N ATOM 915 CA THR A 60 3.714 -0.246 18.418 1.00 25.00 C ATOM 916 C THR A 60 4.632 0.410 19.449 1.00 25.00 C ATOM 917 O THR A 60 4.794 -0.091 20.564 1.00 25.00 O ATOM 918 CB THR A 60 4.361 -1.544 17.912 1.00 25.00 C ATOM 919 OG1 THR A 60 5.691 -1.279 17.454 1.00 25.00 O ATOM 920 CG2 THR A 60 3.549 -2.126 16.769 1.00 25.00 C ATOM 0 H THR A 60 3.706 0.365 16.400 1.00 25.00 H new ATOM 0 HA THR A 60 2.769 -0.489 18.903 1.00 25.00 H new ATOM 0 HB THR A 60 4.391 -2.259 18.734 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.671 -1.061 16.499 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.019 -3.046 16.420 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.538 -2.343 17.114 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.506 -1.407 15.951 1.00 25.00 H new ATOM 928 N TYR A 61 5.266 1.512 19.075 1.00 25.00 N ATOM 929 CA TYR A 61 6.128 2.244 19.991 1.00 25.00 C ATOM 930 C TYR A 61 5.361 3.270 20.836 1.00 25.00 C ATOM 931 O TYR A 61 5.964 3.926 21.685 1.00 25.00 O ATOM 932 CB TYR A 61 7.258 2.925 19.218 1.00 25.00 C ATOM 933 CG TYR A 61 8.411 1.986 18.943 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.416 1.151 17.805 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.505 1.921 19.831 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.499 0.263 17.561 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.583 1.027 19.597 1.00 25.00 C ATOM 938 CZ TYR A 61 10.565 0.205 18.460 1.00 25.00 C ATOM 939 OH TYR A 61 11.590 -0.672 18.224 1.00 25.00 O ATOM 0 H TYR A 61 5.199 1.919 18.142 1.00 25.00 H new ATOM 0 HA TYR A 61 6.548 1.517 20.686 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.870 3.308 18.274 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.618 3.783 19.786 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.588 1.187 17.112 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.523 2.560 20.701 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.497 -0.365 16.682 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.411 0.980 20.289 1.00 25.00 H new ATOM 0 HH TYR A 61 11.691 -0.805 17.258 1.00 25.00 H new ATOM 949 N CYS A 62 4.046 3.381 20.663 1.00 25.00 N ATOM 950 CA CYS A 62 3.248 4.267 21.520 1.00 25.00 C ATOM 951 C CYS A 62 3.358 3.790 22.967 1.00 25.00 C ATOM 952 O CYS A 62 3.541 2.605 23.235 1.00 25.00 O ATOM 953 CB CYS A 62 1.768 4.294 21.112 1.00 25.00 C ATOM 954 SG CYS A 62 1.413 5.028 19.478 1.00 25.00 S ATOM 0 H CYS A 62 3.514 2.880 19.951 1.00 25.00 H new ATOM 0 HA CYS A 62 3.640 5.278 21.410 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.388 3.272 21.122 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.211 4.848 21.868 1.00 25.00 H new ATOM 959 N ALA A 63 3.269 4.726 23.898 1.00 25.00 N ATOM 960 CA ALA A 63 3.451 4.419 25.308 1.00 25.00 C ATOM 961 C ALA A 63 2.202 3.768 25.915 1.00 25.00 C ATOM 962 O ALA A 63 2.265 3.148 26.975 1.00 25.00 O ATOM 963 CB ALA A 63 3.826 5.696 26.064 1.00 25.00 C ATOM 0 H ALA A 63 3.071 5.707 23.702 1.00 25.00 H new ATOM 0 HA ALA A 63 4.261 3.695 25.401 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.962 5.466 27.121 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.753 6.100 25.658 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.030 6.432 25.953 1.00 25.00 H new