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 -38:sc= 0.209 USER MOD Single : A 16 THR OG1 : rot 76:sc= 0.108 USER MOD Single : A 18 GLN :FLIP amide:sc=-0.00153 F(o=-1.3,f=-0.0015) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.128 K(o=-0.13,f=-1.3) USER MOD Single : A 52 SER OG : rot 180:sc= 0.014 USER MOD Single : A 60 THR OG1 : rot -58:sc= 1.21 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 11.092 5.803 4.806 1.00 25.00 N ATOM 99 CA THR A 7 12.037 5.921 5.905 1.00 25.00 C ATOM 100 C THR A 7 11.898 7.261 6.612 1.00 25.00 C ATOM 101 O THR A 7 11.683 8.290 5.975 1.00 25.00 O ATOM 102 CB THR A 7 13.486 5.830 5.395 1.00 25.00 C ATOM 103 OG1 THR A 7 13.662 6.745 4.308 1.00 25.00 O ATOM 104 CG2 THR A 7 13.802 4.436 4.912 1.00 25.00 C ATOM 0 HA THR A 7 11.816 5.104 6.592 1.00 25.00 H new ATOM 0 HB THR A 7 14.156 6.078 6.218 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.855 6.752 3.752 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.832 4.399 4.557 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.675 3.729 5.732 1.00 25.00 H new ATOM 0 HG23 THR A 7 13.128 4.172 4.098 1.00 25.00 H new ATOM 112 N LEU A 8 12.089 7.237 7.923 1.00 25.00 N ATOM 113 CA LEU A 8 12.095 8.439 8.755 1.00 25.00 C ATOM 114 C LEU A 8 13.267 8.394 9.680 1.00 25.00 C ATOM 115 O LEU A 8 13.609 7.346 10.224 1.00 25.00 O ATOM 116 CB LEU A 8 10.879 8.521 9.656 1.00 25.00 C ATOM 117 CG LEU A 8 9.525 8.587 8.994 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.439 8.456 9.983 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.345 9.894 8.218 1.00 25.00 C ATOM 0 H LEU A 8 12.246 6.376 8.447 1.00 25.00 H new ATOM 0 HA LEU A 8 12.118 9.287 8.070 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.889 7.653 10.315 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.988 9.402 10.288 1.00 25.00 H new ATOM 0 HG LEU A 8 9.475 7.751 8.296 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.476 8.507 9.475 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.528 7.498 10.496 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.509 9.265 10.710 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.359 9.909 7.754 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.437 10.738 8.901 1.00 25.00 H new ATOM 0 HD23 LEU A 8 10.111 9.967 7.446 1.00 25.00 H new ATOM 131 N CYS A 9 13.816 9.556 9.936 1.00 25.00 N ATOM 132 CA CYS A 9 14.951 9.683 10.841 1.00 25.00 C ATOM 133 C CYS A 9 14.692 10.762 11.895 1.00 25.00 C ATOM 134 O CYS A 9 13.544 11.081 12.187 1.00 25.00 O ATOM 135 CB CYS A 9 16.228 9.943 10.037 1.00 25.00 C ATOM 136 SG CYS A 9 17.639 8.935 10.622 1.00 25.00 S ATOM 0 H CYS A 9 13.499 10.437 9.532 1.00 25.00 H new ATOM 0 HA CYS A 9 15.087 8.748 11.384 1.00 25.00 H new ATOM 0 HB2 CYS A 9 16.042 9.727 8.985 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.487 11.000 10.104 1.00 25.00 H new ATOM 141 N GLY A 10 15.744 11.271 12.524 1.00 25.00 N ATOM 142 CA GLY A 10 15.577 12.231 13.609 1.00 25.00 C ATOM 143 C GLY A 10 14.666 13.400 13.262 1.00 25.00 C ATOM 144 O GLY A 10 14.771 13.990 12.198 1.00 25.00 O ATOM 0 H GLY A 10 16.713 11.039 12.305 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.173 11.714 14.480 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.556 12.617 13.893 1.00 25.00 H new ATOM 148 N GLY A 11 13.742 13.710 14.167 1.00 25.00 N ATOM 149 CA GLY A 11 12.776 14.779 13.939 1.00 25.00 C ATOM 150 C GLY A 11 11.571 14.338 13.123 1.00 25.00 C ATOM 151 O GLY A 11 10.434 14.460 13.570 1.00 25.00 O ATOM 0 H GLY A 11 13.642 13.236 15.065 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.434 15.161 14.901 1.00 25.00 H new ATOM 0 HA3 GLY A 11 13.271 15.603 13.426 1.00 25.00 H new ATOM 155 N GLU A 12 11.815 13.787 11.948 1.00 25.00 N ATOM 156 CA GLU A 12 10.745 13.334 11.051 1.00 25.00 C ATOM 157 C GLU A 12 9.962 12.201 11.708 1.00 25.00 C ATOM 158 O GLU A 12 8.727 12.158 11.701 1.00 25.00 O ATOM 159 CB GLU A 12 11.365 12.799 9.759 1.00 25.00 C ATOM 160 CG GLU A 12 12.320 13.762 9.056 1.00 25.00 C ATOM 161 CD GLU A 12 13.212 13.042 8.058 1.00 25.00 C ATOM 162 OE1 GLU A 12 13.407 13.554 6.941 1.00 25.00 O ATOM 163 OE2 GLU A 12 13.749 11.966 8.421 1.00 25.00 O ATOM 0 H GLU A 12 12.755 13.637 11.581 1.00 25.00 H new ATOM 0 HA GLU A 12 10.081 14.172 10.840 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.903 11.878 9.985 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.562 12.538 9.069 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.746 14.532 8.541 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.938 14.267 9.798 1.00 25.00 H new ATOM 170 N LEU A 13 10.713 11.288 12.300 1.00 25.00 N ATOM 171 CA LEU A 13 10.156 10.122 12.958 1.00 25.00 C ATOM 172 C LEU A 13 9.353 10.538 14.179 1.00 25.00 C ATOM 173 O LEU A 13 8.298 9.987 14.457 1.00 25.00 O ATOM 174 CB LEU A 13 11.307 9.191 13.345 1.00 25.00 C ATOM 175 CG LEU A 13 11.005 7.777 13.845 1.00 25.00 C ATOM 176 CD1 LEU A 13 9.922 7.075 13.032 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.318 7.000 13.774 1.00 25.00 C ATOM 0 H LEU A 13 11.731 11.336 12.337 1.00 25.00 H new ATOM 0 HA LEU A 13 9.477 9.598 12.285 1.00 25.00 H new ATOM 0 HB2 LEU A 13 11.956 9.096 12.474 1.00 25.00 H new ATOM 0 HB3 LEU A 13 11.885 9.694 14.120 1.00 25.00 H new ATOM 0 HG LEU A 13 10.616 7.827 14.862 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.754 6.077 13.436 1.00 25.00 H new ATOM 0 HD12 LEU A 13 8.997 7.649 13.086 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.241 6.997 11.993 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.156 5.980 14.122 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.674 6.980 12.744 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.062 7.485 14.406 1.00 25.00 H new ATOM 189 N VAL A 14 9.838 11.556 14.877 1.00 25.00 N ATOM 190 CA VAL A 14 9.149 12.091 16.053 1.00 25.00 C ATOM 191 C VAL A 14 7.807 12.660 15.631 1.00 25.00 C ATOM 192 O VAL A 14 6.800 12.415 16.282 1.00 25.00 O ATOM 193 CB VAL A 14 10.002 13.200 16.744 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.191 13.978 17.798 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.238 12.567 17.399 1.00 25.00 C ATOM 0 H VAL A 14 10.711 12.033 14.651 1.00 25.00 H new ATOM 0 HA VAL A 14 9.000 11.283 16.769 1.00 25.00 H new ATOM 0 HB VAL A 14 10.310 13.910 15.977 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.823 14.740 18.254 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.336 14.455 17.320 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.840 13.290 18.567 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.832 13.343 17.881 1.00 25.00 H new ATOM 0 HG22 VAL A 14 10.921 11.837 18.144 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.839 12.070 16.637 1.00 25.00 H new ATOM 205 N ASP A 15 7.780 13.389 14.524 1.00 25.00 N ATOM 206 CA ASP A 15 6.533 13.983 14.052 1.00 25.00 C ATOM 207 C ASP A 15 5.507 12.901 13.739 1.00 25.00 C ATOM 208 O ASP A 15 4.345 13.021 14.090 1.00 25.00 O ATOM 209 CB ASP A 15 6.774 14.828 12.804 1.00 25.00 C ATOM 210 CG ASP A 15 5.586 15.673 12.455 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.108 16.472 13.207 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.122 15.453 11.265 1.00 25.00 O ATOM 0 H ASP A 15 8.594 13.583 13.941 1.00 25.00 H new ATOM 0 HA ASP A 15 6.148 14.623 14.846 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.640 15.470 12.964 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.012 14.174 11.965 1.00 25.00 H new ATOM 217 N THR A 16 5.945 11.823 13.111 1.00 25.00 N ATOM 218 CA THR A 16 5.043 10.722 12.785 1.00 25.00 C ATOM 219 C THR A 16 4.590 9.944 14.030 1.00 25.00 C ATOM 220 O THR A 16 3.439 9.544 14.135 1.00 25.00 O ATOM 221 CB THR A 16 5.716 9.789 11.789 1.00 25.00 C ATOM 222 OG1 THR A 16 6.154 10.566 10.669 1.00 25.00 O ATOM 223 CG2 THR A 16 4.764 8.734 11.291 1.00 25.00 C ATOM 0 H THR A 16 6.912 11.683 12.817 1.00 25.00 H new ATOM 0 HA THR A 16 4.145 11.151 12.340 1.00 25.00 H new ATOM 0 HB THR A 16 6.550 9.295 12.287 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.956 11.072 10.916 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.278 8.086 10.582 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.406 8.140 12.132 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.917 9.212 10.798 1.00 25.00 H new ATOM 231 N LEU A 17 5.467 9.777 15.006 1.00 25.00 N ATOM 232 CA LEU A 17 5.085 9.128 16.265 1.00 25.00 C ATOM 233 C LEU A 17 4.038 9.969 17.003 1.00 25.00 C ATOM 234 O LEU A 17 3.085 9.433 17.569 1.00 25.00 O ATOM 235 CB LEU A 17 6.322 8.891 17.130 1.00 25.00 C ATOM 236 CG LEU A 17 7.117 7.644 16.704 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.590 7.799 16.990 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.586 6.392 17.414 1.00 25.00 C ATOM 0 H LEU A 17 6.441 10.076 14.960 1.00 25.00 H new ATOM 0 HA LEU A 17 4.637 8.159 16.045 1.00 25.00 H new ATOM 0 HB2 LEU A 17 6.970 9.766 17.076 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.017 8.784 18.171 1.00 25.00 H new ATOM 0 HG LEU A 17 6.985 7.532 15.628 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.118 6.899 16.676 1.00 25.00 H new ATOM 0 HD12 LEU A 17 8.979 8.658 16.442 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.739 7.953 18.059 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.162 5.523 17.098 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.681 6.518 18.493 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.537 6.245 17.157 1.00 25.00 H new ATOM 250 N GLN A 18 4.177 11.284 16.927 1.00 25.00 N ATOM 251 CA GLN A 18 3.179 12.201 17.480 1.00 25.00 C ATOM 252 C GLN A 18 1.879 12.139 16.670 1.00 25.00 C ATOM 253 O GLN A 18 0.814 12.362 17.203 1.00 25.00 O ATOM 254 CB GLN A 18 3.723 13.635 17.474 1.00 25.00 C ATOM 255 CG GLN A 18 4.849 13.855 18.493 1.00 25.00 C ATOM 256 CD GLN A 18 5.583 15.181 18.349 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.306 15.916 17.305 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 6.434 15.507 19.166 1.00 25.00 N flip ATOM 0 H GLN A 18 4.973 11.746 16.487 1.00 25.00 H new ATOM 0 HA GLN A 18 2.967 11.899 18.506 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.092 13.873 16.476 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.908 14.327 17.686 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.430 13.794 19.497 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.570 13.043 18.399 1.00 25.00 H new ATOM 0 HE21 GLN A 18 6.625 14.909 19.970 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.952 16.377 19.043 1.00 25.00 H new ATOM 267 N PHE A 19 1.955 11.810 15.391 1.00 25.00 N ATOM 268 CA PHE A 19 0.749 11.695 14.572 1.00 25.00 C ATOM 269 C PHE A 19 -0.077 10.450 14.929 1.00 25.00 C ATOM 270 O PHE A 19 -1.290 10.534 15.073 1.00 25.00 O ATOM 271 CB PHE A 19 1.127 11.660 13.085 1.00 25.00 C ATOM 272 CG PHE A 19 -0.052 11.523 12.163 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.818 12.648 11.807 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.397 10.264 11.632 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.929 12.521 10.933 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.504 10.123 10.761 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.274 11.254 10.415 1.00 25.00 C ATOM 0 H PHE A 19 2.827 11.619 14.897 1.00 25.00 H new ATOM 0 HA PHE A 19 0.131 12.569 14.776 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.668 12.573 12.835 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.810 10.828 12.913 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.558 13.619 12.203 1.00 25.00 H new ATOM 0 HD2 PHE A 19 0.190 9.396 11.893 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.509 13.392 10.665 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -1.759 9.152 10.362 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.124 11.151 9.757 1.00 25.00 H new ATOM 287 N VAL A 20 0.566 9.293 15.057 1.00 25.00 N ATOM 288 CA VAL A 20 -0.177 8.035 15.270 1.00 25.00 C ATOM 289 C VAL A 20 -0.770 7.891 16.675 1.00 25.00 C ATOM 290 O VAL A 20 -1.707 7.119 16.878 1.00 25.00 O ATOM 291 CB VAL A 20 0.702 6.776 14.955 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.268 6.862 13.561 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.837 6.622 15.953 1.00 25.00 C ATOM 0 H VAL A 20 1.580 9.190 15.019 1.00 25.00 H new ATOM 0 HA VAL A 20 -1.008 8.091 14.567 1.00 25.00 H new ATOM 0 HB VAL A 20 0.055 5.902 15.032 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.875 5.980 13.360 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.452 6.913 12.840 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.886 7.756 13.474 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.424 5.739 15.702 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.476 7.505 15.917 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.426 6.512 16.957 1.00 25.00 H new ATOM 303 N CYS A 21 -0.199 8.598 17.645 1.00 25.00 N ATOM 304 CA CYS A 21 -0.636 8.475 19.054 1.00 25.00 C ATOM 305 C CYS A 21 -0.786 9.788 19.835 1.00 25.00 C ATOM 306 O CYS A 21 -1.083 9.774 21.036 1.00 25.00 O ATOM 307 CB CYS A 21 0.329 7.551 19.799 1.00 25.00 C ATOM 308 SG CYS A 21 0.080 5.811 19.322 1.00 25.00 S ATOM 0 H CYS A 21 0.562 9.260 17.495 1.00 25.00 H new ATOM 0 HA CYS A 21 -1.646 8.067 19.000 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.356 7.846 19.585 1.00 25.00 H new ATOM 0 HB3 CYS A 21 0.184 7.660 20.874 1.00 25.00 H new ATOM 313 N GLY A 22 -0.614 10.915 19.169 1.00 25.00 N ATOM 314 CA GLY A 22 -0.760 12.204 19.825 1.00 25.00 C ATOM 315 C GLY A 22 0.425 12.580 20.695 1.00 25.00 C ATOM 316 O GLY A 22 1.397 11.834 20.843 1.00 25.00 O ATOM 0 H GLY A 22 -0.374 10.966 18.179 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.902 12.974 19.067 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.661 12.190 20.439 1.00 25.00 H new ATOM 320 N ASP A 23 0.303 13.734 21.333 1.00 25.00 N ATOM 321 CA ASP A 23 1.317 14.272 22.253 1.00 25.00 C ATOM 322 C ASP A 23 1.398 13.463 23.550 1.00 25.00 C ATOM 323 O ASP A 23 2.147 13.797 24.465 1.00 25.00 O ATOM 324 CB ASP A 23 0.968 15.719 22.601 1.00 25.00 C ATOM 325 CG ASP A 23 0.590 16.529 21.385 1.00 25.00 C ATOM 326 OD1 ASP A 23 1.471 17.162 20.775 1.00 25.00 O ATOM 327 OD2 ASP A 23 -0.607 16.491 21.018 1.00 25.00 O ATOM 0 H ASP A 23 -0.512 14.339 21.231 1.00 25.00 H new ATOM 0 HA ASP A 23 2.283 14.213 21.751 1.00 25.00 H new ATOM 0 HB2 ASP A 23 0.142 15.730 23.312 1.00 25.00 H new ATOM 0 HB3 ASP A 23 1.820 16.186 23.095 1.00 25.00 H new ATOM 332 N ARG A 24 0.575 12.425 23.638 1.00 25.00 N ATOM 333 CA ARG A 24 0.465 11.579 24.831 1.00 25.00 C ATOM 334 C ARG A 24 1.782 10.885 25.157 1.00 25.00 C ATOM 335 O ARG A 24 2.016 10.499 26.300 1.00 25.00 O ATOM 336 CB ARG A 24 -0.622 10.519 24.607 1.00 25.00 C ATOM 337 CG ARG A 24 -1.987 11.077 24.164 1.00 25.00 C ATOM 338 CD ARG A 24 -2.999 11.088 25.295 1.00 25.00 C ATOM 339 NE ARG A 24 -2.625 12.022 26.372 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.373 12.303 27.433 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.555 11.765 27.620 1.00 25.00 N ATOM 342 NH2 ARG A 24 -2.925 13.143 28.323 1.00 25.00 N ATOM 0 H ARG A 24 -0.043 12.140 22.878 1.00 25.00 H new ATOM 0 HA ARG A 24 0.204 12.221 25.672 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.272 9.814 23.853 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.758 9.957 25.531 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -1.857 12.091 23.786 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.373 10.476 23.340 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.977 11.364 24.901 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.093 10.083 25.705 1.00 25.00 H new ATOM 0 HE ARG A 24 -1.721 12.489 26.297 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.929 11.106 26.937 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -5.100 12.006 28.448 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -2.010 13.576 28.200 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.490 13.367 29.142 1.00 25.00 H new ATOM 356 N GLY A 25 2.643 10.763 24.159 1.00 25.00 N ATOM 357 CA GLY A 25 3.970 10.212 24.364 1.00 25.00 C ATOM 358 C GLY A 25 4.156 8.824 23.794 1.00 25.00 C ATOM 359 O GLY A 25 3.203 8.090 23.524 1.00 25.00 O ATOM 0 H GLY A 25 2.444 11.039 23.197 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.703 10.880 23.912 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.180 10.185 25.433 1.00 25.00 H new ATOM 363 N PHE A 26 5.414 8.472 23.596 1.00 25.00 N ATOM 364 CA PHE A 26 5.790 7.201 23.003 1.00 25.00 C ATOM 365 C PHE A 26 7.209 6.887 23.430 1.00 25.00 C ATOM 366 O PHE A 26 7.926 7.747 23.943 1.00 25.00 O ATOM 367 CB PHE A 26 5.707 7.290 21.474 1.00 25.00 C ATOM 368 CG PHE A 26 6.308 8.542 20.923 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.494 9.664 20.681 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.688 8.623 20.654 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.047 10.858 20.194 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.254 9.821 20.155 1.00 25.00 C ATOM 373 CZ PHE A 26 7.430 10.939 19.930 1.00 25.00 C ATOM 0 H PHE A 26 6.208 9.063 23.843 1.00 25.00 H new ATOM 0 HA PHE A 26 5.114 6.414 23.335 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.214 6.429 21.039 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.662 7.232 21.169 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.433 9.605 20.872 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.319 7.765 20.830 1.00 25.00 H new ATOM 0 HE1 PHE A 26 5.413 11.715 20.021 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.313 9.876 19.948 1.00 25.00 H new ATOM 0 HZ PHE A 26 7.856 11.858 19.556 1.00 25.00 H new ATOM 383 N TYR A 27 7.611 5.655 23.200 1.00 25.00 N ATOM 384 CA TYR A 27 8.957 5.210 23.480 1.00 25.00 C ATOM 385 C TYR A 27 9.724 5.326 22.170 1.00 25.00 C ATOM 386 O TYR A 27 9.126 5.264 21.114 1.00 25.00 O ATOM 387 CB TYR A 27 8.931 3.747 23.919 1.00 25.00 C ATOM 388 CG TYR A 27 8.207 3.485 25.228 1.00 25.00 C ATOM 389 CD1 TYR A 27 8.896 3.568 26.457 1.00 25.00 C ATOM 390 CD2 TYR A 27 6.836 3.125 25.253 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.240 3.285 27.683 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.187 2.830 26.486 1.00 25.00 C ATOM 393 CZ TYR A 27 6.893 2.915 27.682 1.00 25.00 C ATOM 394 OH TYR A 27 6.267 2.637 28.869 1.00 25.00 O ATOM 0 H TYR A 27 7.008 4.930 22.811 1.00 25.00 H new ATOM 0 HA TYR A 27 9.416 5.802 24.272 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.458 3.156 23.135 1.00 25.00 H new ATOM 0 HB3 TYR A 27 9.957 3.392 24.011 1.00 25.00 H new ATOM 0 HD1 TYR A 27 9.938 3.851 26.464 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.279 3.074 24.329 1.00 25.00 H new ATOM 0 HE1 TYR A 27 8.781 3.356 28.615 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.147 2.540 26.493 1.00 25.00 H new ATOM 0 HH TYR A 27 5.332 2.397 28.698 1.00 25.00 H new ATOM 404 N PHE A 28 11.049 5.410 22.216 1.00 25.00 N ATOM 405 CA PHE A 28 11.826 5.371 20.979 1.00 25.00 C ATOM 406 C PHE A 28 12.500 4.026 20.954 1.00 25.00 C ATOM 407 O PHE A 28 12.812 3.498 19.912 1.00 25.00 O ATOM 408 CB PHE A 28 12.873 6.488 20.924 1.00 25.00 C ATOM 409 CG PHE A 28 12.838 7.282 19.644 1.00 25.00 C ATOM 410 CD1 PHE A 28 13.870 7.161 18.691 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.769 8.158 19.382 1.00 25.00 C ATOM 412 CE1 PHE A 28 13.841 7.919 17.492 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.725 8.911 18.181 1.00 25.00 C ATOM 414 CZ PHE A 28 12.766 8.793 17.239 1.00 25.00 C ATOM 0 H PHE A 28 11.597 5.503 23.071 1.00 25.00 H new ATOM 0 HA PHE A 28 11.175 5.521 20.117 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.717 7.163 21.765 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.865 6.052 21.045 1.00 25.00 H new ATOM 0 HD1 PHE A 28 14.691 6.484 18.876 1.00 25.00 H new ATOM 0 HD2 PHE A 28 10.972 8.258 20.104 1.00 25.00 H new ATOM 0 HE1 PHE A 28 14.642 7.826 16.774 1.00 25.00 H new ATOM 0 HE2 PHE A 28 10.894 9.574 17.989 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.740 9.370 16.327 1.00 25.00 H new ATOM 424 N ASN A 29 12.749 3.484 22.139 1.00 25.00 N ATOM 425 CA ASN A 29 13.465 2.224 22.263 1.00 25.00 C ATOM 426 C ASN A 29 13.098 1.427 23.486 1.00 25.00 C ATOM 427 O ASN A 29 13.829 0.532 23.893 1.00 25.00 O ATOM 428 CB ASN A 29 14.957 2.518 22.252 1.00 25.00 C ATOM 429 CG ASN A 29 15.393 3.409 23.381 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.626 2.961 24.478 1.00 25.00 O ATOM 431 ND2 ASN A 29 15.525 4.676 23.105 1.00 25.00 N ATOM 0 H ASN A 29 12.465 3.898 23.027 1.00 25.00 H new ATOM 0 HA ASN A 29 13.177 1.601 21.416 1.00 25.00 H new ATOM 0 HB2 ASN A 29 15.506 1.578 22.306 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.221 2.987 21.304 1.00 25.00 H new ATOM 0 HD21 ASN A 29 15.835 5.326 23.828 1.00 25.00 H new ATOM 0 HD22 ASN A 29 15.319 5.018 22.166 1.00 25.00 H new ATOM 438 N ARG A 30 11.933 1.743 24.029 1.00 25.00 N ATOM 439 CA ARG A 30 11.368 1.036 25.183 1.00 25.00 C ATOM 440 C ARG A 30 12.388 0.792 26.304 1.00 25.00 C ATOM 441 O ARG A 30 12.619 -0.343 26.701 1.00 25.00 O ATOM 442 CB ARG A 30 10.785 -0.285 24.693 1.00 25.00 C ATOM 443 CG ARG A 30 10.136 -0.180 23.324 1.00 25.00 C ATOM 444 CD ARG A 30 8.981 -1.162 23.160 1.00 25.00 C ATOM 445 NE ARG A 30 9.373 -2.556 23.434 1.00 25.00 N ATOM 446 CZ ARG A 30 8.549 -3.600 23.392 1.00 25.00 C ATOM 447 NH1 ARG A 30 7.282 -3.482 23.077 1.00 25.00 N ATOM 448 NH2 ARG A 30 9.011 -4.788 23.675 1.00 25.00 N ATOM 0 H ARG A 30 11.344 2.501 23.684 1.00 25.00 H new ATOM 0 HA ARG A 30 10.594 1.666 25.621 1.00 25.00 H new ATOM 0 HB2 ARG A 30 11.577 -1.033 24.656 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.046 -0.638 25.412 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.772 0.836 23.173 1.00 25.00 H new ATOM 0 HG3 ARG A 30 10.884 -0.368 22.553 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.171 -0.878 23.832 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.592 -1.092 22.144 1.00 25.00 H new ATOM 0 HE ARG A 30 10.348 -2.734 23.674 1.00 25.00 H new ATOM 0 HH11 ARG A 30 6.895 -2.565 22.853 1.00 25.00 H new ATOM 0 HH12 ARG A 30 6.683 -4.307 23.056 1.00 25.00 H new ATOM 0 HH21 ARG A 30 9.993 -4.907 23.925 1.00 25.00 H new ATOM 0 HH22 ARG A 30 8.390 -5.597 23.647 1.00 25.00 H new ATOM 462 N PRO A 31 13.069 1.858 26.766 1.00 25.00 N ATOM 463 CA PRO A 31 14.206 1.548 27.636 1.00 25.00 C ATOM 464 C PRO A 31 13.870 1.101 29.045 1.00 25.00 C ATOM 465 O PRO A 31 14.539 0.239 29.603 1.00 25.00 O ATOM 466 CB PRO A 31 14.958 2.879 27.701 1.00 25.00 C ATOM 467 CG PRO A 31 13.921 3.928 27.453 1.00 25.00 C ATOM 468 CD PRO A 31 12.978 3.299 26.465 1.00 25.00 C ATOM 0 HA PRO A 31 14.753 0.698 27.228 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.432 3.016 28.673 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.748 2.922 26.952 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.406 4.203 28.374 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.366 4.839 27.053 1.00 25.00 H new ATOM 0 HD2 PRO A 31 11.961 3.671 26.589 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.273 3.513 25.438 1.00 25.00 H new ATOM 662 N GLY A 43 16.307 1.436 18.384 1.00 25.00 N ATOM 663 CA GLY A 43 14.871 1.369 18.594 1.00 25.00 C ATOM 664 C GLY A 43 14.112 1.573 17.308 1.00 25.00 C ATOM 665 O GLY A 43 14.459 0.993 16.294 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.610 0.401 19.021 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.573 2.128 19.317 1.00 25.00 H new ATOM 669 N ILE A 44 13.101 2.421 17.344 1.00 25.00 N ATOM 670 CA ILE A 44 12.283 2.725 16.168 1.00 25.00 C ATOM 671 C ILE A 44 13.156 3.331 15.069 1.00 25.00 C ATOM 672 O ILE A 44 12.925 3.107 13.899 1.00 25.00 O ATOM 673 CB ILE A 44 11.100 3.685 16.547 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.191 3.969 15.339 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.617 5.025 17.095 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.211 2.864 14.997 1.00 25.00 C ATOM 0 H ILE A 44 12.818 2.922 18.186 1.00 25.00 H new ATOM 0 HA ILE A 44 11.848 1.799 15.791 1.00 25.00 H new ATOM 0 HB ILE A 44 10.525 3.173 17.319 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.630 4.883 15.533 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.819 4.159 14.468 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.772 5.665 17.347 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.216 4.846 17.988 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.230 5.515 16.339 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.617 3.160 14.132 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.759 1.951 14.766 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.552 2.686 15.847 1.00 25.00 H new ATOM 688 N VAL A 45 14.218 4.026 15.445 1.00 25.00 N ATOM 689 CA VAL A 45 15.142 4.596 14.467 1.00 25.00 C ATOM 690 C VAL A 45 15.822 3.477 13.666 1.00 25.00 C ATOM 691 O VAL A 45 16.078 3.625 12.482 1.00 25.00 O ATOM 692 CB VAL A 45 16.164 5.552 15.165 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.859 4.863 16.337 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.184 6.110 14.170 1.00 25.00 C ATOM 0 H VAL A 45 14.464 4.211 16.417 1.00 25.00 H new ATOM 0 HA VAL A 45 14.585 5.205 13.755 1.00 25.00 H new ATOM 0 HB VAL A 45 15.599 6.395 15.562 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.563 5.555 16.800 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.115 4.556 17.072 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.396 3.986 15.977 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.877 6.770 14.691 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.737 5.288 13.716 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.665 6.671 13.393 1.00 25.00 H new ATOM 704 N GLU A 46 16.022 2.314 14.271 1.00 25.00 N ATOM 705 CA GLU A 46 16.598 1.185 13.546 1.00 25.00 C ATOM 706 C GLU A 46 15.576 0.572 12.604 1.00 25.00 C ATOM 707 O GLU A 46 15.935 -0.028 11.602 1.00 25.00 O ATOM 708 CB GLU A 46 17.119 0.117 14.503 1.00 25.00 C ATOM 709 CG GLU A 46 18.189 0.618 15.430 1.00 25.00 C ATOM 710 CD GLU A 46 18.991 -0.495 16.031 1.00 25.00 C ATOM 711 OE1 GLU A 46 18.547 -1.275 16.834 1.00 25.00 O ATOM 712 OE2 GLU A 46 20.212 -0.520 15.639 1.00 25.00 O ATOM 0 H GLU A 46 15.798 2.127 15.248 1.00 25.00 H new ATOM 0 HA GLU A 46 17.437 1.567 12.964 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.288 -0.268 15.094 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.512 -0.719 13.924 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.854 1.288 14.885 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.731 1.203 16.227 1.00 25.00 H new ATOM 719 N GLU A 47 14.302 0.743 12.919 1.00 25.00 N ATOM 720 CA GLU A 47 13.246 0.197 12.079 1.00 25.00 C ATOM 721 C GLU A 47 12.865 1.147 10.950 1.00 25.00 C ATOM 722 O GLU A 47 12.435 0.699 9.913 1.00 25.00 O ATOM 723 CB GLU A 47 11.995 -0.103 12.911 1.00 25.00 C ATOM 724 CG GLU A 47 12.235 -1.011 14.115 1.00 25.00 C ATOM 725 CD GLU A 47 12.949 -2.285 13.754 1.00 25.00 C ATOM 726 OE1 GLU A 47 13.917 -2.684 14.342 1.00 25.00 O ATOM 727 OE2 GLU A 47 12.408 -2.930 12.766 1.00 25.00 O ATOM 0 H GLU A 47 13.975 1.250 13.741 1.00 25.00 H new ATOM 0 HA GLU A 47 13.637 -0.723 11.644 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.573 0.839 13.261 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.248 -0.566 12.266 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.820 -0.471 14.860 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.278 -1.255 14.576 1.00 25.00 H new ATOM 734 N CYS A 48 12.979 2.447 11.187 1.00 25.00 N ATOM 735 CA CYS A 48 12.520 3.450 10.220 1.00 25.00 C ATOM 736 C CYS A 48 13.615 4.253 9.517 1.00 25.00 C ATOM 737 O CYS A 48 13.347 4.823 8.489 1.00 25.00 O ATOM 738 CB CYS A 48 11.572 4.432 10.904 1.00 25.00 C ATOM 739 SG CYS A 48 10.024 3.680 11.501 1.00 25.00 S ATOM 0 H CYS A 48 13.384 2.837 12.038 1.00 25.00 H new ATOM 0 HA CYS A 48 12.029 2.867 9.441 1.00 25.00 H new ATOM 0 HB2 CYS A 48 12.088 4.892 11.747 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.328 5.232 10.205 1.00 25.00 H new ATOM 744 N CYS A 49 14.827 4.315 10.052 1.00 25.00 N ATOM 745 CA CYS A 49 15.912 5.049 9.370 1.00 25.00 C ATOM 746 C CYS A 49 16.941 4.076 8.798 1.00 25.00 C ATOM 747 O CYS A 49 17.391 4.225 7.671 1.00 25.00 O ATOM 748 CB CYS A 49 16.587 6.052 10.317 1.00 25.00 C ATOM 749 SG CYS A 49 17.614 7.280 9.434 1.00 25.00 S ATOM 0 H CYS A 49 15.092 3.880 10.936 1.00 25.00 H new ATOM 0 HA CYS A 49 15.470 5.611 8.547 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.822 6.572 10.893 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.209 5.510 11.029 1.00 25.00 H new ATOM 754 N PHE A 50 17.286 3.050 9.566 1.00 25.00 N ATOM 755 CA PHE A 50 18.226 2.028 9.086 1.00 25.00 C ATOM 756 C PHE A 50 17.494 0.979 8.238 1.00 25.00 C ATOM 757 O PHE A 50 18.121 0.167 7.557 1.00 25.00 O ATOM 758 CB PHE A 50 18.930 1.340 10.261 1.00 25.00 C ATOM 759 CG PHE A 50 19.865 2.246 11.033 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.380 3.079 12.058 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.243 2.256 10.746 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.248 3.903 12.800 1.00 25.00 C ATOM 763 CE2 PHE A 50 22.127 3.091 11.480 1.00 25.00 C ATOM 764 CZ PHE A 50 21.621 3.913 12.515 1.00 25.00 C ATOM 0 H PHE A 50 16.938 2.898 10.513 1.00 25.00 H new ATOM 0 HA PHE A 50 18.975 2.526 8.470 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.176 0.946 10.943 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.495 0.488 9.884 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.323 3.087 12.280 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.631 1.624 9.961 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.856 4.528 13.589 1.00 25.00 H new ATOM 0 HE2 PHE A 50 23.182 3.099 11.249 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.289 4.545 13.082 1.00 25.00 H new ATOM 774 N ARG A 51 16.167 1.018 8.277 1.00 25.00 N ATOM 775 CA ARG A 51 15.301 0.154 7.463 1.00 25.00 C ATOM 776 C ARG A 51 14.081 0.983 7.167 1.00 25.00 C ATOM 777 O ARG A 51 13.962 2.074 7.679 1.00 25.00 O ATOM 778 CB ARG A 51 14.837 -1.102 8.215 1.00 25.00 C ATOM 779 CG ARG A 51 15.926 -2.122 8.512 1.00 25.00 C ATOM 780 CD ARG A 51 16.502 -2.721 7.234 1.00 25.00 C ATOM 781 NE ARG A 51 17.543 -3.719 7.524 1.00 25.00 N ATOM 782 CZ ARG A 51 18.320 -4.299 6.617 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.220 -4.031 5.337 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.216 -5.165 7.004 1.00 25.00 N ATOM 0 H ARG A 51 15.650 1.657 8.881 1.00 25.00 H new ATOM 0 HA ARG A 51 15.847 -0.181 6.581 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.384 -0.794 9.157 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.057 -1.588 7.630 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.724 -1.647 9.083 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.519 -2.918 9.135 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.702 -3.186 6.657 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.921 -1.927 6.616 1.00 25.00 H new ATOM 0 HE ARG A 51 17.679 -3.987 8.499 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.528 -3.357 5.010 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.834 -4.496 4.669 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.314 -5.390 7.994 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.819 -5.617 6.316 1.00 25.00 H new ATOM 798 N SER A 52 13.173 0.434 6.382 1.00 25.00 N ATOM 799 CA SER A 52 11.902 1.066 6.094 1.00 25.00 C ATOM 800 C SER A 52 10.848 0.567 7.082 1.00 25.00 C ATOM 801 O SER A 52 10.974 -0.538 7.623 1.00 25.00 O ATOM 802 CB SER A 52 11.509 0.689 4.679 1.00 25.00 C ATOM 803 OG SER A 52 11.485 -0.721 4.523 1.00 25.00 O ATOM 0 H SER A 52 13.299 -0.469 5.924 1.00 25.00 H new ATOM 0 HA SER A 52 11.978 2.149 6.188 1.00 25.00 H new ATOM 0 HB2 SER A 52 10.527 1.102 4.447 1.00 25.00 H new ATOM 0 HB3 SER A 52 12.214 1.126 3.972 1.00 25.00 H new ATOM 0 HG SER A 52 11.228 -0.944 3.604 1.00 25.00 H new ATOM 809 N CYS A 53 9.806 1.357 7.304 1.00 25.00 N ATOM 810 CA CYS A 53 8.737 0.979 8.231 1.00 25.00 C ATOM 811 C CYS A 53 7.395 1.527 7.753 1.00 25.00 C ATOM 812 O CYS A 53 7.328 2.227 6.752 1.00 25.00 O ATOM 813 CB CYS A 53 9.052 1.505 9.635 1.00 25.00 C ATOM 814 SG CYS A 53 8.970 3.315 9.804 1.00 25.00 S ATOM 0 H CYS A 53 9.674 2.264 6.857 1.00 25.00 H new ATOM 0 HA CYS A 53 8.673 -0.109 8.265 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.354 1.056 10.342 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.051 1.172 9.918 1.00 25.00 H new ATOM 819 N ASP A 54 6.336 1.196 8.479 1.00 25.00 N ATOM 820 CA ASP A 54 4.982 1.650 8.167 1.00 25.00 C ATOM 821 C ASP A 54 4.386 2.221 9.453 1.00 25.00 C ATOM 822 O ASP A 54 4.903 1.946 10.540 1.00 25.00 O ATOM 823 CB ASP A 54 4.139 0.470 7.679 1.00 25.00 C ATOM 824 CG ASP A 54 2.682 0.834 7.529 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.384 1.823 6.835 1.00 25.00 O ATOM 826 OD2 ASP A 54 1.870 0.269 8.282 1.00 25.00 O ATOM 0 H ASP A 54 6.389 0.602 9.306 1.00 25.00 H new ATOM 0 HA ASP A 54 4.998 2.406 7.382 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.525 0.121 6.721 1.00 25.00 H new ATOM 0 HB3 ASP A 54 4.235 -0.358 8.382 1.00 25.00 H new ATOM 831 N LEU A 55 3.301 2.979 9.342 1.00 25.00 N ATOM 832 CA LEU A 55 2.631 3.580 10.499 1.00 25.00 C ATOM 833 C LEU A 55 2.211 2.542 11.522 1.00 25.00 C ATOM 834 O LEU A 55 2.217 2.804 12.716 1.00 25.00 O ATOM 835 CB LEU A 55 1.405 4.390 10.032 1.00 25.00 C ATOM 836 CG LEU A 55 -0.045 3.936 10.317 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.962 5.157 10.314 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.536 2.943 9.251 1.00 25.00 C ATOM 0 H LEU A 55 2.858 3.197 8.449 1.00 25.00 H new ATOM 0 HA LEU A 55 3.347 4.243 10.985 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.509 5.388 10.458 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.493 4.494 8.951 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.065 3.442 11.288 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.986 4.843 10.514 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.639 5.856 11.085 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.916 5.644 9.340 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.559 2.642 9.478 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.507 3.418 8.270 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.109 2.064 9.248 1.00 25.00 H new ATOM 850 N ALA A 56 1.859 1.358 11.055 1.00 25.00 N ATOM 851 CA ALA A 56 1.390 0.305 11.927 1.00 25.00 C ATOM 852 C ALA A 56 2.543 -0.235 12.780 1.00 25.00 C ATOM 853 O ALA A 56 2.398 -0.448 13.980 1.00 25.00 O ATOM 854 CB ALA A 56 0.787 -0.772 11.074 1.00 25.00 C ATOM 0 H ALA A 56 1.891 1.104 10.068 1.00 25.00 H new ATOM 0 HA ALA A 56 0.636 0.687 12.615 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.425 -1.580 11.710 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.044 -0.360 10.502 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.542 -1.159 10.390 1.00 25.00 H new ATOM 860 N LEU A 57 3.703 -0.403 12.158 1.00 25.00 N ATOM 861 CA LEU A 57 4.907 -0.845 12.864 1.00 25.00 C ATOM 862 C LEU A 57 5.288 0.238 13.867 1.00 25.00 C ATOM 863 O LEU A 57 5.633 -0.030 15.015 1.00 25.00 O ATOM 864 CB LEU A 57 6.042 -1.072 11.845 1.00 25.00 C ATOM 865 CG LEU A 57 7.382 -1.661 12.332 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.127 -2.237 11.126 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.287 -0.640 13.029 1.00 25.00 C ATOM 0 H LEU A 57 3.839 -0.240 11.160 1.00 25.00 H new ATOM 0 HA LEU A 57 4.730 -1.783 13.390 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.657 -1.731 11.066 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.257 -0.113 11.374 1.00 25.00 H new ATOM 0 HG LEU A 57 7.144 -2.426 13.071 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.078 -2.658 11.453 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.523 -3.019 10.665 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.311 -1.445 10.400 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.210 -1.127 13.343 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.521 0.170 12.338 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.775 -0.236 13.902 1.00 25.00 H new ATOM 879 N LEU A 58 5.218 1.471 13.409 1.00 25.00 N ATOM 880 CA LEU A 58 5.575 2.627 14.186 1.00 25.00 C ATOM 881 C LEU A 58 4.682 2.825 15.416 1.00 25.00 C ATOM 882 O LEU A 58 5.162 3.187 16.491 1.00 25.00 O ATOM 883 CB LEU A 58 5.494 3.793 13.212 1.00 25.00 C ATOM 884 CG LEU A 58 6.002 5.143 13.650 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.629 5.843 12.459 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.867 5.971 14.198 1.00 25.00 C ATOM 0 H LEU A 58 4.904 1.696 12.465 1.00 25.00 H new ATOM 0 HA LEU A 58 6.573 2.524 14.613 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.042 3.510 12.313 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.449 3.911 12.925 1.00 25.00 H new ATOM 0 HG LEU A 58 6.748 5.016 14.435 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.000 6.821 12.766 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.457 5.244 12.079 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.882 5.968 11.675 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.245 6.944 14.512 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.110 6.107 13.426 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.425 5.461 15.054 1.00 25.00 H new ATOM 898 N GLU A 59 3.402 2.526 15.273 1.00 25.00 N ATOM 899 CA GLU A 59 2.433 2.657 16.360 1.00 25.00 C ATOM 900 C GLU A 59 2.733 1.729 17.549 1.00 25.00 C ATOM 901 O GLU A 59 2.354 2.010 18.683 1.00 25.00 O ATOM 902 CB GLU A 59 1.034 2.369 15.802 1.00 25.00 C ATOM 903 CG GLU A 59 -0.090 2.671 16.769 1.00 25.00 C ATOM 904 CD GLU A 59 -1.447 2.527 16.139 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.727 1.655 15.365 1.00 25.00 O ATOM 906 OE2 GLU A 59 -2.298 3.423 16.533 1.00 25.00 O ATOM 0 H GLU A 59 3.000 2.184 14.400 1.00 25.00 H new ATOM 0 HA GLU A 59 2.496 3.674 16.746 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.888 2.957 14.896 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.979 1.319 15.513 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.018 2.001 17.625 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.025 3.686 17.148 1.00 25.00 H new ATOM 914 N THR A 60 3.451 0.643 17.313 1.00 25.00 N ATOM 915 CA THR A 60 3.773 -0.302 18.390 1.00 25.00 C ATOM 916 C THR A 60 4.687 0.300 19.459 1.00 25.00 C ATOM 917 O THR A 60 4.814 -0.237 20.562 1.00 25.00 O ATOM 918 CB THR A 60 4.415 -1.585 17.843 1.00 25.00 C ATOM 919 OG1 THR A 60 5.730 -1.302 17.356 1.00 25.00 O ATOM 920 CG2 THR A 60 3.579 -2.145 16.707 1.00 25.00 C ATOM 0 H THR A 60 3.822 0.388 16.398 1.00 25.00 H new ATOM 0 HA THR A 60 2.819 -0.543 18.858 1.00 25.00 H new ATOM 0 HB THR A 60 4.470 -2.316 18.649 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.680 -0.617 16.657 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.044 -3.055 16.327 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.577 -2.374 17.071 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.514 -1.409 15.906 1.00 25.00 H new ATOM 928 N TYR A 61 5.339 1.408 19.131 1.00 25.00 N ATOM 929 CA TYR A 61 6.226 2.088 20.068 1.00 25.00 C ATOM 930 C TYR A 61 5.497 3.103 20.958 1.00 25.00 C ATOM 931 O TYR A 61 6.122 3.727 21.817 1.00 25.00 O ATOM 932 CB TYR A 61 7.342 2.789 19.294 1.00 25.00 C ATOM 933 CG TYR A 61 8.519 1.883 19.014 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.634 1.878 19.874 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.529 1.026 17.892 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.745 1.032 19.623 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.646 0.184 17.627 1.00 25.00 C ATOM 938 CZ TYR A 61 10.740 0.195 18.501 1.00 25.00 C ATOM 939 OH TYR A 61 11.826 -0.610 18.263 1.00 25.00 O ATOM 0 H TYR A 61 5.270 1.857 18.218 1.00 25.00 H new ATOM 0 HA TYR A 61 6.637 1.326 20.730 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.944 3.162 18.350 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.683 3.655 19.861 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.644 2.527 20.737 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.679 1.009 17.226 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.591 1.034 20.295 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.650 -0.458 16.759 1.00 25.00 H new ATOM 0 HH TYR A 61 11.673 -1.133 17.448 1.00 25.00 H new ATOM 949 N CYS A 62 4.195 3.274 20.776 1.00 25.00 N ATOM 950 CA CYS A 62 3.436 4.231 21.589 1.00 25.00 C ATOM 951 C CYS A 62 3.433 3.872 23.073 1.00 25.00 C ATOM 952 O CYS A 62 3.613 2.718 23.452 1.00 25.00 O ATOM 953 CB CYS A 62 2.006 4.333 21.085 1.00 25.00 C ATOM 954 SG CYS A 62 1.938 5.027 19.411 1.00 25.00 S ATOM 0 H CYS A 62 3.642 2.772 20.082 1.00 25.00 H new ATOM 0 HA CYS A 62 3.936 5.194 21.488 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.547 3.345 21.089 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.424 4.958 21.763 1.00 25.00 H new ATOM 959 N ALA A 63 3.260 4.882 23.916 1.00 25.00 N ATOM 960 CA ALA A 63 3.323 4.687 25.360 1.00 25.00 C ATOM 961 C ALA A 63 2.047 4.064 25.917 1.00 25.00 C ATOM 962 O ALA A 63 2.074 3.398 26.950 1.00 25.00 O ATOM 963 CB ALA A 63 3.603 6.020 26.046 1.00 25.00 C ATOM 0 H ALA A 63 3.075 5.842 23.626 1.00 25.00 H new ATOM 0 HA ALA A 63 4.134 3.988 25.564 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.650 5.871 27.125 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.554 6.418 25.693 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.805 6.725 25.811 1.00 25.00 H new