USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 180:sc= 0.0672 USER MOD Single : A 16 THR OG1 : rot -66:sc= 0.222! USER MOD Single : A 18 GLN : amide:sc= -1.46 X(o=-1.5,f=-1.7) USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0119 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -26:sc= 0.673 USER MOD Single : A 59 TYR OH : rot -154:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 12.378 -6.183 2.401 1.00 0.00 N ATOM 84 CA GLU A 6 12.167 -6.734 1.034 1.00 0.00 C ATOM 85 C GLU A 6 11.847 -5.575 0.074 1.00 0.00 C ATOM 86 O GLU A 6 12.326 -4.473 0.278 1.00 0.00 O ATOM 87 CB GLU A 6 11.008 -7.849 1.064 1.00 0.00 C ATOM 88 CG GLU A 6 9.586 -7.467 1.621 1.00 0.00 C ATOM 89 CD GLU A 6 9.395 -7.753 3.135 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.376 -7.964 3.831 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.248 -7.760 3.557 1.00 0.00 O ATOM 0 HA GLU A 6 13.070 -7.228 0.675 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.874 -8.210 0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.376 -8.689 1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.410 -6.407 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.830 -8.017 1.061 1.00 0.00 H new ATOM 98 N THR A 7 11.077 -5.820 -0.944 1.00 0.00 N ATOM 99 CA THR A 7 10.730 -4.736 -1.907 1.00 0.00 C ATOM 100 C THR A 7 9.420 -5.143 -2.562 1.00 0.00 C ATOM 101 O THR A 7 8.421 -4.500 -2.340 1.00 0.00 O ATOM 102 CB THR A 7 11.838 -4.581 -2.985 1.00 0.00 C ATOM 103 OG1 THR A 7 12.029 -5.890 -3.510 1.00 0.00 O ATOM 104 CG2 THR A 7 13.223 -4.236 -2.410 1.00 0.00 C ATOM 0 H THR A 7 10.668 -6.731 -1.155 1.00 0.00 H new ATOM 0 HA THR A 7 10.640 -3.778 -1.395 1.00 0.00 H new ATOM 0 HB THR A 7 11.522 -3.797 -3.673 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.721 -5.866 -4.204 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.942 -4.144 -3.224 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.167 -3.292 -1.867 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.542 -5.027 -1.731 1.00 0.00 H new ATOM 112 N LEU A 8 9.465 -6.201 -3.334 1.00 0.00 N ATOM 113 CA LEU A 8 8.251 -6.731 -4.051 1.00 0.00 C ATOM 114 C LEU A 8 7.873 -5.765 -5.177 1.00 0.00 C ATOM 115 O LEU A 8 8.180 -4.593 -5.131 1.00 0.00 O ATOM 116 CB LEU A 8 7.017 -6.822 -3.116 1.00 0.00 C ATOM 117 CG LEU A 8 7.378 -7.478 -1.753 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.737 -6.646 -0.634 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.796 -8.892 -1.696 1.00 0.00 C ATOM 0 H LEU A 8 10.315 -6.738 -3.505 1.00 0.00 H new ATOM 0 HA LEU A 8 8.505 -7.725 -4.420 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.615 -5.823 -2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.233 -7.402 -3.603 1.00 0.00 H new ATOM 0 HG LEU A 8 8.461 -7.520 -1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.978 -7.089 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.122 -5.627 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.655 -6.630 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.049 -9.351 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.712 -8.844 -1.799 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.212 -9.490 -2.507 1.00 0.00 H new ATOM 131 N CYS A 9 7.211 -6.250 -6.189 1.00 0.00 N ATOM 132 CA CYS A 9 6.811 -5.341 -7.301 1.00 0.00 C ATOM 133 C CYS A 9 5.850 -6.066 -8.217 1.00 0.00 C ATOM 134 O CYS A 9 5.692 -7.269 -8.127 1.00 0.00 O ATOM 135 CB CYS A 9 8.011 -4.883 -8.150 1.00 0.00 C ATOM 136 SG CYS A 9 7.550 -3.681 -9.424 1.00 0.00 S ATOM 0 H CYS A 9 6.931 -7.225 -6.296 1.00 0.00 H new ATOM 0 HA CYS A 9 6.354 -4.463 -6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.765 -4.443 -7.498 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.467 -5.752 -8.624 1.00 0.00 H new ATOM 141 N GLY A 10 5.237 -5.288 -9.069 1.00 0.00 N ATOM 142 CA GLY A 10 4.249 -5.811 -10.066 1.00 0.00 C ATOM 143 C GLY A 10 3.417 -6.929 -9.452 1.00 0.00 C ATOM 144 O GLY A 10 2.719 -6.678 -8.491 1.00 0.00 O ATOM 0 H GLY A 10 5.383 -4.280 -9.118 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.596 -5.004 -10.399 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.773 -6.181 -10.947 1.00 0.00 H new ATOM 148 N GLY A 11 3.517 -8.113 -9.996 1.00 0.00 N ATOM 149 CA GLY A 11 2.735 -9.269 -9.456 1.00 0.00 C ATOM 150 C GLY A 11 2.984 -9.402 -7.955 1.00 0.00 C ATOM 151 O GLY A 11 2.062 -9.444 -7.166 1.00 0.00 O ATOM 0 H GLY A 11 4.110 -8.332 -10.796 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.672 -9.122 -9.647 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.026 -10.187 -9.966 1.00 0.00 H new ATOM 155 N GLU A 12 4.241 -9.447 -7.604 1.00 0.00 N ATOM 156 CA GLU A 12 4.602 -9.582 -6.161 1.00 0.00 C ATOM 157 C GLU A 12 4.104 -8.413 -5.341 1.00 0.00 C ATOM 158 O GLU A 12 3.965 -8.536 -4.142 1.00 0.00 O ATOM 159 CB GLU A 12 6.127 -9.675 -6.010 1.00 0.00 C ATOM 160 CG GLU A 12 6.468 -11.068 -5.448 1.00 0.00 C ATOM 161 CD GLU A 12 7.990 -11.290 -5.329 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.736 -10.399 -5.699 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.329 -12.363 -4.868 1.00 0.00 O ATOM 0 H GLU A 12 5.030 -9.397 -8.249 1.00 0.00 H new ATOM 0 HA GLU A 12 4.124 -10.490 -5.793 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.615 -9.523 -6.973 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.492 -8.895 -5.341 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.007 -11.185 -4.467 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.040 -11.834 -6.095 1.00 0.00 H new ATOM 170 N LEU A 13 3.852 -7.305 -5.986 1.00 0.00 N ATOM 171 CA LEU A 13 3.359 -6.147 -5.202 1.00 0.00 C ATOM 172 C LEU A 13 1.837 -6.161 -5.136 1.00 0.00 C ATOM 173 O LEU A 13 1.287 -6.011 -4.065 1.00 0.00 O ATOM 174 CB LEU A 13 3.892 -4.859 -5.838 1.00 0.00 C ATOM 175 CG LEU A 13 3.244 -3.601 -5.212 1.00 0.00 C ATOM 176 CD1 LEU A 13 3.325 -3.692 -3.689 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.090 -2.432 -5.697 1.00 0.00 C ATOM 0 H LEU A 13 3.963 -7.157 -6.989 1.00 0.00 H new ATOM 0 HA LEU A 13 3.722 -6.205 -4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.974 -4.812 -5.713 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.696 -4.874 -6.910 1.00 0.00 H new ATOM 0 HG LEU A 13 2.196 -3.494 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.869 -2.806 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.795 -4.581 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.369 -3.753 -3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.691 -1.502 -5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.118 -2.562 -5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.068 -2.394 -6.786 1.00 0.00 H new ATOM 189 N VAL A 14 1.169 -6.331 -6.242 1.00 0.00 N ATOM 190 CA VAL A 14 -0.325 -6.354 -6.176 1.00 0.00 C ATOM 191 C VAL A 14 -0.639 -7.486 -5.178 1.00 0.00 C ATOM 192 O VAL A 14 -1.577 -7.408 -4.412 1.00 0.00 O ATOM 193 CB VAL A 14 -0.902 -6.657 -7.608 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.371 -7.986 -8.175 1.00 0.00 C ATOM 195 CG2 VAL A 14 -2.447 -6.704 -7.607 1.00 0.00 C ATOM 0 H VAL A 14 1.577 -6.453 -7.169 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.769 -5.410 -5.858 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.565 -5.837 -8.242 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.795 -8.155 -9.165 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.716 -7.942 -8.249 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.657 -8.804 -7.513 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.805 -6.916 -8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.787 -7.487 -6.929 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.840 -5.742 -7.277 1.00 0.00 H new ATOM 205 N ASP A 15 0.176 -8.510 -5.217 1.00 0.00 N ATOM 206 CA ASP A 15 -0.001 -9.683 -4.304 1.00 0.00 C ATOM 207 C ASP A 15 0.060 -9.311 -2.810 1.00 0.00 C ATOM 208 O ASP A 15 -0.739 -9.756 -2.006 1.00 0.00 O ATOM 209 CB ASP A 15 1.099 -10.692 -4.602 1.00 0.00 C ATOM 210 CG ASP A 15 0.894 -11.954 -3.772 1.00 0.00 C ATOM 211 OD1 ASP A 15 0.178 -12.800 -4.276 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.464 -11.990 -2.694 1.00 0.00 O ATOM 0 H ASP A 15 0.970 -8.585 -5.853 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.994 -10.092 -4.489 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.096 -10.941 -5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.073 -10.256 -4.380 1.00 0.00 H new ATOM 217 N THR A 16 1.008 -8.485 -2.466 1.00 0.00 N ATOM 218 CA THR A 16 1.143 -8.088 -1.028 1.00 0.00 C ATOM 219 C THR A 16 -0.174 -7.624 -0.415 1.00 0.00 C ATOM 220 O THR A 16 -0.669 -8.111 0.582 1.00 0.00 O ATOM 221 CB THR A 16 2.169 -6.948 -0.864 1.00 0.00 C ATOM 222 OG1 THR A 16 1.584 -5.773 -1.410 1.00 0.00 O ATOM 223 CG2 THR A 16 3.362 -7.137 -1.735 1.00 0.00 C ATOM 0 H THR A 16 1.688 -8.071 -3.104 1.00 0.00 H new ATOM 0 HA THR A 16 1.476 -8.986 -0.507 1.00 0.00 H new ATOM 0 HB THR A 16 2.439 -6.909 0.191 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.470 -5.884 -2.377 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.056 -6.310 -1.585 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.854 -8.075 -1.479 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.050 -7.164 -2.779 1.00 0.00 H new ATOM 231 N LEU A 17 -0.712 -6.646 -1.072 1.00 0.00 N ATOM 232 CA LEU A 17 -1.998 -6.064 -0.630 1.00 0.00 C ATOM 233 C LEU A 17 -3.022 -7.184 -0.630 1.00 0.00 C ATOM 234 O LEU A 17 -3.951 -7.159 0.144 1.00 0.00 O ATOM 235 CB LEU A 17 -2.421 -5.012 -1.596 1.00 0.00 C ATOM 236 CG LEU A 17 -1.275 -3.995 -1.810 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.577 -3.074 -2.941 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.202 -3.057 -0.639 1.00 0.00 C ATOM 0 H LEU A 17 -0.310 -6.220 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.905 -5.619 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.694 -5.469 -2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.307 -4.499 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.373 -4.585 -1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.754 -2.371 -3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.705 -3.652 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.494 -2.525 -2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.393 -2.343 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.146 -2.521 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.013 -3.626 0.272 1.00 0.00 H new ATOM 250 N GLN A 18 -2.842 -8.147 -1.486 1.00 0.00 N ATOM 251 CA GLN A 18 -3.843 -9.235 -1.483 1.00 0.00 C ATOM 252 C GLN A 18 -3.715 -9.931 -0.120 1.00 0.00 C ATOM 253 O GLN A 18 -4.715 -10.325 0.442 1.00 0.00 O ATOM 254 CB GLN A 18 -3.542 -10.247 -2.636 1.00 0.00 C ATOM 255 CG GLN A 18 -4.709 -11.253 -2.812 1.00 0.00 C ATOM 256 CD GLN A 18 -5.987 -10.537 -3.262 1.00 0.00 C ATOM 257 OE1 GLN A 18 -5.940 -9.554 -3.974 1.00 0.00 O ATOM 258 NE2 GLN A 18 -7.150 -10.975 -2.890 1.00 0.00 N ATOM 0 H GLN A 18 -2.079 -8.226 -2.159 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.850 -8.850 -1.639 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.381 -9.705 -3.568 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.621 -10.788 -2.419 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.434 -12.010 -3.547 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.891 -11.773 -1.871 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.217 -11.799 -2.292 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.997 -10.496 -3.195 1.00 0.00 H new ATOM 267 N PHE A 19 -2.513 -10.072 0.387 1.00 0.00 N ATOM 268 CA PHE A 19 -2.418 -10.748 1.714 1.00 0.00 C ATOM 269 C PHE A 19 -2.843 -9.744 2.788 1.00 0.00 C ATOM 270 O PHE A 19 -3.500 -10.126 3.738 1.00 0.00 O ATOM 271 CB PHE A 19 -0.934 -11.272 2.017 1.00 0.00 C ATOM 272 CG PHE A 19 0.157 -10.200 2.279 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.058 -9.267 3.301 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.268 -10.151 1.465 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.028 -8.308 3.503 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.242 -9.191 1.672 1.00 0.00 C ATOM 277 CZ PHE A 19 2.127 -8.273 2.680 1.00 0.00 C ATOM 0 H PHE A 19 -1.637 -9.765 -0.036 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.071 -11.621 1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.978 -11.928 2.886 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.612 -11.882 1.173 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.801 -9.292 3.955 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.379 -10.865 0.662 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.924 -7.590 4.303 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.108 -9.166 1.027 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.894 -7.527 2.827 1.00 0.00 H new ATOM 287 N VAL A 20 -2.471 -8.487 2.653 1.00 0.00 N ATOM 288 CA VAL A 20 -2.886 -7.529 3.698 1.00 0.00 C ATOM 289 C VAL A 20 -4.256 -6.932 3.435 1.00 0.00 C ATOM 290 O VAL A 20 -5.139 -7.109 4.248 1.00 0.00 O ATOM 291 CB VAL A 20 -1.751 -6.469 3.776 1.00 0.00 C ATOM 292 CG1 VAL A 20 -2.070 -5.065 3.264 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.347 -6.372 5.212 1.00 0.00 C ATOM 0 H VAL A 20 -1.917 -8.106 1.886 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.011 -8.024 4.661 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.969 -6.822 3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.192 -4.428 3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.348 -5.116 2.211 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.897 -4.648 3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.549 -5.637 5.317 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.204 -6.065 5.811 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.993 -7.343 5.557 1.00 0.00 H new ATOM 303 N CYS A 21 -4.428 -6.247 2.333 1.00 0.00 N ATOM 304 CA CYS A 21 -5.770 -5.664 2.072 1.00 0.00 C ATOM 305 C CYS A 21 -6.821 -6.774 2.002 1.00 0.00 C ATOM 306 O CYS A 21 -7.852 -6.741 2.654 1.00 0.00 O ATOM 307 CB CYS A 21 -5.737 -4.907 0.769 1.00 0.00 C ATOM 308 SG CYS A 21 -7.350 -4.216 0.328 1.00 0.00 S ATOM 0 H CYS A 21 -3.717 -6.071 1.623 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.033 -4.985 2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.007 -4.101 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.401 -5.573 -0.026 1.00 0.00 H new ATOM 313 N GLY A 22 -6.501 -7.741 1.190 1.00 0.00 N ATOM 314 CA GLY A 22 -7.406 -8.906 1.000 1.00 0.00 C ATOM 315 C GLY A 22 -8.413 -8.690 -0.117 1.00 0.00 C ATOM 316 O GLY A 22 -8.521 -7.633 -0.721 1.00 0.00 O ATOM 0 H GLY A 22 -5.640 -7.774 0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.810 -9.792 0.780 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.938 -9.103 1.931 1.00 0.00 H new ATOM 320 N ASP A 23 -9.126 -9.757 -0.349 1.00 0.00 N ATOM 321 CA ASP A 23 -10.192 -9.823 -1.388 1.00 0.00 C ATOM 322 C ASP A 23 -11.338 -8.863 -1.081 1.00 0.00 C ATOM 323 O ASP A 23 -12.421 -9.223 -0.662 1.00 0.00 O ATOM 324 CB ASP A 23 -10.707 -11.258 -1.453 1.00 0.00 C ATOM 325 CG ASP A 23 -9.577 -12.165 -1.904 1.00 0.00 C ATOM 326 OD1 ASP A 23 -8.720 -12.400 -1.067 1.00 0.00 O ATOM 327 OD2 ASP A 23 -9.634 -12.560 -3.055 1.00 0.00 O ATOM 0 H ASP A 23 -9.005 -10.629 0.167 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.773 -9.523 -2.349 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.075 -11.571 -0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.545 -11.327 -2.146 1.00 0.00 H new ATOM 332 N ARG A 24 -11.023 -7.628 -1.306 1.00 0.00 N ATOM 333 CA ARG A 24 -11.978 -6.507 -1.088 1.00 0.00 C ATOM 334 C ARG A 24 -11.509 -5.442 -2.075 1.00 0.00 C ATOM 335 O ARG A 24 -12.297 -4.684 -2.606 1.00 0.00 O ATOM 336 CB ARG A 24 -11.892 -6.057 0.411 1.00 0.00 C ATOM 337 CG ARG A 24 -10.573 -5.330 0.787 1.00 0.00 C ATOM 338 CD ARG A 24 -10.609 -3.810 0.397 1.00 0.00 C ATOM 339 NE ARG A 24 -11.471 -2.956 1.286 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.268 -3.483 2.160 1.00 0.00 C ATOM 341 NH1 ARG A 24 -11.729 -3.956 3.240 1.00 0.00 N ATOM 342 NH2 ARG A 24 -13.543 -3.509 1.900 1.00 0.00 N ATOM 0 H ARG A 24 -10.108 -7.333 -1.646 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.027 -6.749 -1.258 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.731 -5.396 0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.004 -6.934 1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.399 -5.425 1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.736 -5.814 0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.592 -3.419 0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.966 -3.720 -0.629 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.427 -1.941 1.199 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.719 -3.903 3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.315 -4.381 3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.893 -3.120 1.024 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.192 -3.918 2.572 1.00 0.00 H new ATOM 356 N GLY A 25 -10.213 -5.406 -2.275 1.00 0.00 N ATOM 357 CA GLY A 25 -9.612 -4.434 -3.224 1.00 0.00 C ATOM 358 C GLY A 25 -8.822 -3.307 -2.577 1.00 0.00 C ATOM 359 O GLY A 25 -9.254 -2.650 -1.658 1.00 0.00 O ATOM 0 H GLY A 25 -9.543 -6.020 -1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.954 -4.974 -3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.408 -3.999 -3.828 1.00 0.00 H new ATOM 363 N PHE A 26 -7.651 -3.117 -3.100 1.00 0.00 N ATOM 364 CA PHE A 26 -6.685 -2.068 -2.636 1.00 0.00 C ATOM 365 C PHE A 26 -6.468 -1.100 -3.788 1.00 0.00 C ATOM 366 O PHE A 26 -6.797 -1.420 -4.914 1.00 0.00 O ATOM 367 CB PHE A 26 -5.366 -2.743 -2.231 1.00 0.00 C ATOM 368 CG PHE A 26 -5.175 -4.070 -2.968 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.843 -5.198 -2.528 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.334 -4.167 -4.047 1.00 0.00 C ATOM 371 CE1 PHE A 26 -5.678 -6.407 -3.144 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.166 -5.381 -4.668 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.833 -6.506 -4.225 1.00 0.00 C ATOM 0 H PHE A 26 -7.297 -3.676 -3.876 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.070 -1.527 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.531 -2.078 -2.452 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.359 -2.917 -1.155 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.508 -5.122 -1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.807 -3.295 -4.406 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.207 -7.278 -2.785 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.502 -5.457 -5.516 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.693 -7.454 -4.722 1.00 0.00 H new ATOM 383 N TYR A 27 -5.930 0.051 -3.505 1.00 0.00 N ATOM 384 CA TYR A 27 -5.702 1.018 -4.615 1.00 0.00 C ATOM 385 C TYR A 27 -4.222 1.354 -4.734 1.00 0.00 C ATOM 386 O TYR A 27 -3.442 1.169 -3.824 1.00 0.00 O ATOM 387 CB TYR A 27 -6.514 2.294 -4.341 1.00 0.00 C ATOM 388 CG TYR A 27 -8.004 1.961 -4.136 1.00 0.00 C ATOM 389 CD1 TYR A 27 -8.706 1.176 -5.033 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.670 2.465 -3.038 1.00 0.00 C ATOM 391 CE1 TYR A 27 -10.043 0.907 -4.834 1.00 0.00 C ATOM 392 CE2 TYR A 27 -10.006 2.197 -2.841 1.00 0.00 C ATOM 393 CZ TYR A 27 -10.700 1.418 -3.734 1.00 0.00 C ATOM 394 OH TYR A 27 -12.036 1.160 -3.515 1.00 0.00 O ATOM 0 H TYR A 27 -5.643 0.361 -2.576 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.026 0.571 -5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.124 2.796 -3.455 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.403 2.987 -5.175 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.202 0.770 -5.897 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.137 3.077 -2.325 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.579 0.293 -5.543 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.512 2.603 -1.977 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.266 0.285 -3.891 1.00 0.00 H new ATOM 635 N ILE A 42 1.142 2.360 -3.562 1.00 0.00 N ATOM 636 CA ILE A 42 2.242 1.366 -3.243 1.00 0.00 C ATOM 637 C ILE A 42 3.361 1.407 -4.198 1.00 0.00 C ATOM 638 O ILE A 42 4.465 1.698 -3.856 1.00 0.00 O ATOM 639 CB ILE A 42 1.857 -0.135 -3.297 1.00 0.00 C ATOM 640 CG1 ILE A 42 0.522 -0.397 -3.967 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.992 -0.701 -1.920 1.00 0.00 C ATOM 642 CD1 ILE A 42 -0.511 -0.157 -2.931 1.00 0.00 C ATOM 0 HA ILE A 42 2.484 1.689 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 42 2.547 -0.666 -3.952 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.378 0.264 -4.822 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.468 -1.419 -4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.726 -1.758 -1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.022 -0.590 -1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.327 -0.168 -1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.500 -0.331 -3.356 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.351 -0.836 -2.094 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.443 0.873 -2.581 1.00 0.00 H new ATOM 654 N VAL A 43 2.997 1.051 -5.374 1.00 0.00 N ATOM 655 CA VAL A 43 3.916 1.002 -6.539 1.00 0.00 C ATOM 656 C VAL A 43 5.229 1.782 -6.376 1.00 0.00 C ATOM 657 O VAL A 43 6.289 1.191 -6.389 1.00 0.00 O ATOM 658 CB VAL A 43 3.175 1.529 -7.793 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.411 0.471 -8.856 1.00 0.00 C ATOM 660 CG2 VAL A 43 1.654 1.711 -7.566 1.00 0.00 C ATOM 0 H VAL A 43 2.042 0.773 -5.598 1.00 0.00 H new ATOM 0 HA VAL A 43 4.204 -0.045 -6.636 1.00 0.00 H new ATOM 0 HB VAL A 43 3.549 2.515 -8.068 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.917 0.768 -9.781 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.481 0.366 -9.034 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.004 -0.482 -8.517 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.192 2.082 -8.481 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.209 0.753 -7.297 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.489 2.426 -6.760 1.00 0.00 H new ATOM 670 N GLU A 44 5.186 3.072 -6.211 1.00 0.00 N ATOM 671 CA GLU A 44 6.506 3.761 -6.066 1.00 0.00 C ATOM 672 C GLU A 44 7.178 3.369 -4.754 1.00 0.00 C ATOM 673 O GLU A 44 8.380 3.335 -4.621 1.00 0.00 O ATOM 674 CB GLU A 44 6.265 5.233 -6.158 1.00 0.00 C ATOM 675 CG GLU A 44 5.940 5.469 -7.640 1.00 0.00 C ATOM 676 CD GLU A 44 5.208 6.788 -7.784 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.744 7.754 -7.277 1.00 0.00 O ATOM 678 OE2 GLU A 44 4.148 6.781 -8.379 1.00 0.00 O ATOM 0 H GLU A 44 4.351 3.656 -6.171 1.00 0.00 H new ATOM 0 HA GLU A 44 7.189 3.458 -6.860 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.441 5.543 -5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.142 5.800 -5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.857 5.482 -8.229 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.326 4.655 -8.025 1.00 0.00 H new ATOM 685 N GLU A 45 6.379 3.082 -3.789 1.00 0.00 N ATOM 686 CA GLU A 45 6.903 2.663 -2.464 1.00 0.00 C ATOM 687 C GLU A 45 7.281 1.188 -2.476 1.00 0.00 C ATOM 688 O GLU A 45 8.402 0.898 -2.099 1.00 0.00 O ATOM 689 CB GLU A 45 5.859 2.875 -1.422 1.00 0.00 C ATOM 690 CG GLU A 45 5.527 4.349 -1.466 1.00 0.00 C ATOM 691 CD GLU A 45 4.275 4.643 -0.664 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.302 3.986 -0.991 1.00 0.00 O ATOM 693 OE2 GLU A 45 4.349 5.491 0.209 1.00 0.00 O ATOM 0 H GLU A 45 5.362 3.118 -3.854 1.00 0.00 H new ATOM 0 HA GLU A 45 7.787 3.261 -2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.976 2.269 -1.624 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.225 2.586 -0.437 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.362 4.926 -1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.384 4.664 -2.500 1.00 0.00 H new ATOM 700 N CYS A 46 6.418 0.275 -2.885 1.00 0.00 N ATOM 701 CA CYS A 46 6.916 -1.125 -2.834 1.00 0.00 C ATOM 702 C CYS A 46 7.676 -1.449 -4.135 1.00 0.00 C ATOM 703 O CYS A 46 8.660 -2.152 -4.055 1.00 0.00 O ATOM 704 CB CYS A 46 5.671 -1.982 -2.565 1.00 0.00 C ATOM 705 SG CYS A 46 5.875 -3.616 -1.819 1.00 0.00 S ATOM 0 H CYS A 46 5.468 0.427 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 46 7.646 -1.319 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.009 -1.406 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.153 -2.116 -3.514 1.00 0.00 H new ATOM 710 N CYS A 47 7.278 -0.961 -5.294 1.00 0.00 N ATOM 711 CA CYS A 47 8.097 -1.336 -6.507 1.00 0.00 C ATOM 712 C CYS A 47 9.373 -0.446 -6.597 1.00 0.00 C ATOM 713 O CYS A 47 10.433 -0.927 -6.948 1.00 0.00 O ATOM 714 CB CYS A 47 7.340 -1.147 -7.869 1.00 0.00 C ATOM 715 SG CYS A 47 6.256 -2.471 -8.448 1.00 0.00 S ATOM 0 H CYS A 47 6.473 -0.356 -5.453 1.00 0.00 H new ATOM 0 HA CYS A 47 8.328 -2.392 -6.369 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.741 -0.239 -7.792 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.088 -0.970 -8.642 1.00 0.00 H new ATOM 720 N PHE A 48 9.252 0.831 -6.294 1.00 0.00 N ATOM 721 CA PHE A 48 10.431 1.750 -6.355 1.00 0.00 C ATOM 722 C PHE A 48 11.190 1.838 -5.008 1.00 0.00 C ATOM 723 O PHE A 48 12.400 1.702 -5.026 1.00 0.00 O ATOM 724 CB PHE A 48 9.900 3.100 -6.761 1.00 0.00 C ATOM 725 CG PHE A 48 10.123 3.567 -8.196 1.00 0.00 C ATOM 726 CD1 PHE A 48 11.343 4.044 -8.618 1.00 0.00 C ATOM 727 CD2 PHE A 48 9.064 3.533 -9.085 1.00 0.00 C ATOM 728 CE1 PHE A 48 11.497 4.483 -9.915 1.00 0.00 C ATOM 729 CE2 PHE A 48 9.214 3.969 -10.376 1.00 0.00 C ATOM 730 CZ PHE A 48 10.437 4.448 -10.799 1.00 0.00 C ATOM 0 H PHE A 48 8.379 1.274 -6.006 1.00 0.00 H new ATOM 0 HA PHE A 48 11.159 1.371 -7.072 1.00 0.00 H new ATOM 0 HB2 PHE A 48 8.826 3.104 -6.574 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.342 3.844 -6.098 1.00 0.00 H new ATOM 0 HD1 PHE A 48 12.178 4.074 -7.934 1.00 0.00 H new ATOM 0 HD2 PHE A 48 8.106 3.158 -8.758 1.00 0.00 H new ATOM 0 HE1 PHE A 48 12.455 4.858 -10.243 1.00 0.00 H new ATOM 0 HE2 PHE A 48 8.378 3.938 -11.059 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.564 4.793 -11.814 1.00 0.00 H new ATOM 740 N ARG A 49 10.541 2.072 -3.882 1.00 0.00 N ATOM 741 CA ARG A 49 11.348 2.131 -2.614 1.00 0.00 C ATOM 742 C ARG A 49 11.501 0.649 -2.189 1.00 0.00 C ATOM 743 O ARG A 49 11.520 -0.242 -3.021 1.00 0.00 O ATOM 744 CB ARG A 49 10.597 2.918 -1.484 1.00 0.00 C ATOM 745 CG ARG A 49 10.135 4.347 -1.866 1.00 0.00 C ATOM 746 CD ARG A 49 11.306 5.363 -1.966 1.00 0.00 C ATOM 747 NE ARG A 49 10.811 6.763 -1.663 1.00 0.00 N ATOM 748 CZ ARG A 49 9.669 7.205 -2.114 1.00 0.00 C ATOM 749 NH1 ARG A 49 9.628 7.761 -3.290 1.00 0.00 N ATOM 750 NH2 ARG A 49 8.621 7.066 -1.357 1.00 0.00 N ATOM 0 H ARG A 49 9.536 2.218 -3.787 1.00 0.00 H new ATOM 0 HA ARG A 49 12.297 2.643 -2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.724 2.341 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.251 2.986 -0.615 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.613 4.309 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.418 4.700 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.096 5.089 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.740 5.331 -2.965 1.00 0.00 H new ATOM 0 HE ARG A 49 11.388 7.378 -1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.480 7.846 -3.844 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.744 8.112 -3.658 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.708 6.623 -0.442 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.712 7.400 -1.678 1.00 0.00 H new ATOM 764 N SER A 50 11.607 0.410 -0.909 1.00 0.00 N ATOM 765 CA SER A 50 11.754 -0.999 -0.431 1.00 0.00 C ATOM 766 C SER A 50 10.487 -1.451 0.294 1.00 0.00 C ATOM 767 O SER A 50 10.551 -2.325 1.132 1.00 0.00 O ATOM 768 CB SER A 50 12.954 -1.089 0.517 1.00 0.00 C ATOM 769 OG SER A 50 14.018 -0.557 -0.266 1.00 0.00 O ATOM 0 H SER A 50 11.599 1.121 -0.178 1.00 0.00 H new ATOM 0 HA SER A 50 11.914 -1.651 -1.289 1.00 0.00 H new ATOM 0 HB2 SER A 50 12.794 -0.511 1.427 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.152 -2.117 0.822 1.00 0.00 H new ATOM 0 HG SER A 50 14.846 -0.568 0.257 1.00 0.00 H new ATOM 775 N CYS A 51 9.374 -0.854 -0.042 1.00 0.00 N ATOM 776 CA CYS A 51 8.085 -1.241 0.617 1.00 0.00 C ATOM 777 C CYS A 51 8.151 -1.148 2.161 1.00 0.00 C ATOM 778 O CYS A 51 8.966 -0.446 2.727 1.00 0.00 O ATOM 779 CB CYS A 51 7.754 -2.689 0.195 1.00 0.00 C ATOM 780 SG CYS A 51 6.020 -3.195 0.151 1.00 0.00 S ATOM 0 H CYS A 51 9.298 -0.116 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 51 7.310 -0.544 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.172 -2.849 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.279 -3.361 0.874 1.00 0.00 H new ATOM 785 N ASP A 52 7.243 -1.892 2.735 1.00 0.00 N ATOM 786 CA ASP A 52 6.978 -2.083 4.194 1.00 0.00 C ATOM 787 C ASP A 52 5.492 -2.370 4.270 1.00 0.00 C ATOM 788 O ASP A 52 4.664 -1.662 3.727 1.00 0.00 O ATOM 789 CB ASP A 52 7.189 -0.845 5.132 1.00 0.00 C ATOM 790 CG ASP A 52 6.610 -1.166 6.547 1.00 0.00 C ATOM 791 OD1 ASP A 52 6.583 -2.315 6.966 1.00 0.00 O ATOM 792 OD2 ASP A 52 6.180 -0.260 7.234 1.00 0.00 O ATOM 0 H ASP A 52 6.596 -2.442 2.170 1.00 0.00 H new ATOM 0 HA ASP A 52 7.678 -2.845 4.537 1.00 0.00 H new ATOM 0 HB2 ASP A 52 8.250 -0.607 5.206 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.694 0.031 4.714 1.00 0.00 H new ATOM 797 N LEU A 53 5.232 -3.420 4.975 1.00 0.00 N ATOM 798 CA LEU A 53 3.858 -3.929 5.213 1.00 0.00 C ATOM 799 C LEU A 53 2.887 -2.730 5.444 1.00 0.00 C ATOM 800 O LEU A 53 1.954 -2.498 4.700 1.00 0.00 O ATOM 801 CB LEU A 53 4.019 -4.859 6.426 1.00 0.00 C ATOM 802 CG LEU A 53 2.918 -5.909 6.588 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.537 -5.342 6.353 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.116 -7.066 5.592 1.00 0.00 C ATOM 0 H LEU A 53 5.957 -3.981 5.423 1.00 0.00 H new ATOM 0 HA LEU A 53 3.419 -4.474 4.377 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.979 -5.370 6.348 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.055 -4.250 7.329 1.00 0.00 H new ATOM 0 HG LEU A 53 2.992 -6.260 7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.794 -6.129 6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.345 -4.543 7.069 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.474 -4.945 5.340 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.322 -7.801 5.725 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.085 -6.679 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.082 -7.539 5.771 1.00 0.00 H new ATOM 816 N ALA A 54 3.167 -2.007 6.493 1.00 0.00 N ATOM 817 CA ALA A 54 2.354 -0.795 6.905 1.00 0.00 C ATOM 818 C ALA A 54 1.685 0.011 5.768 1.00 0.00 C ATOM 819 O ALA A 54 0.536 0.401 5.876 1.00 0.00 O ATOM 820 CB ALA A 54 3.228 0.201 7.683 1.00 0.00 C ATOM 0 H ALA A 54 3.953 -2.204 7.113 1.00 0.00 H new ATOM 0 HA ALA A 54 1.555 -1.235 7.501 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.628 1.064 7.970 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.621 -0.282 8.578 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.056 0.528 7.053 1.00 0.00 H new ATOM 826 N LEU A 55 2.409 0.247 4.707 1.00 0.00 N ATOM 827 CA LEU A 55 1.855 1.013 3.577 1.00 0.00 C ATOM 828 C LEU A 55 0.726 0.168 2.978 1.00 0.00 C ATOM 829 O LEU A 55 -0.416 0.570 2.881 1.00 0.00 O ATOM 830 CB LEU A 55 3.077 1.239 2.696 1.00 0.00 C ATOM 831 CG LEU A 55 3.756 2.601 3.017 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.037 2.713 2.177 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.838 3.780 2.626 1.00 0.00 C ATOM 0 H LEU A 55 3.372 -0.066 4.583 1.00 0.00 H new ATOM 0 HA LEU A 55 1.394 1.978 3.788 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.791 0.429 2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.782 1.215 1.647 1.00 0.00 H new ATOM 0 HG LEU A 55 3.965 2.643 4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.529 3.663 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.709 1.893 2.428 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.783 2.663 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.335 4.721 2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.626 3.737 1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.904 3.714 3.184 1.00 0.00 H new ATOM 845 N LEU A 56 1.105 -1.012 2.601 1.00 0.00 N ATOM 846 CA LEU A 56 0.162 -1.988 2.004 1.00 0.00 C ATOM 847 C LEU A 56 -1.078 -2.079 2.879 1.00 0.00 C ATOM 848 O LEU A 56 -2.164 -2.154 2.338 1.00 0.00 O ATOM 849 CB LEU A 56 0.863 -3.330 1.936 1.00 0.00 C ATOM 850 CG LEU A 56 1.995 -3.415 0.862 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.881 -2.156 0.772 1.00 0.00 C ATOM 852 CD2 LEU A 56 2.941 -4.533 1.321 1.00 0.00 C ATOM 0 H LEU A 56 2.063 -1.353 2.685 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.141 -1.680 1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.290 -3.553 2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.123 -4.102 1.728 1.00 0.00 H new ATOM 0 HG LEU A 56 1.510 -3.563 -0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.640 -2.299 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.264 -1.294 0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.366 -1.983 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.756 -4.637 0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.349 -4.285 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.391 -5.472 1.384 1.00 0.00 H new ATOM 864 N GLU A 57 -0.874 -2.064 4.175 1.00 0.00 N ATOM 865 CA GLU A 57 -2.035 -2.155 5.105 1.00 0.00 C ATOM 866 C GLU A 57 -3.069 -1.067 4.743 1.00 0.00 C ATOM 867 O GLU A 57 -4.225 -1.323 4.465 1.00 0.00 O ATOM 868 CB GLU A 57 -1.584 -1.931 6.583 1.00 0.00 C ATOM 869 CG GLU A 57 -0.435 -2.888 6.965 1.00 0.00 C ATOM 870 CD GLU A 57 -0.017 -2.771 8.452 1.00 0.00 C ATOM 871 OE1 GLU A 57 -0.209 -1.710 9.023 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.490 -3.759 8.957 1.00 0.00 O ATOM 0 H GLU A 57 0.040 -1.993 4.622 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.471 -3.150 5.009 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.260 -0.899 6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.430 -2.088 7.252 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.741 -3.914 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.429 -2.680 6.333 1.00 0.00 H new ATOM 879 N THR A 58 -2.583 0.148 4.750 1.00 0.00 N ATOM 880 CA THR A 58 -3.462 1.311 4.430 1.00 0.00 C ATOM 881 C THR A 58 -3.774 1.413 2.939 1.00 0.00 C ATOM 882 O THR A 58 -4.574 2.252 2.568 1.00 0.00 O ATOM 883 CB THR A 58 -2.760 2.608 4.972 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.544 3.743 4.627 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.419 2.863 4.310 1.00 0.00 C ATOM 0 H THR A 58 -1.614 0.384 4.964 1.00 0.00 H new ATOM 0 HA THR A 58 -4.429 1.179 4.915 1.00 0.00 H new ATOM 0 HB THR A 58 -2.640 2.460 6.045 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.069 3.546 3.824 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.977 3.771 4.721 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.755 2.019 4.497 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.560 2.982 3.236 1.00 0.00 H new ATOM 893 N TYR A 59 -3.157 0.604 2.108 1.00 0.00 N ATOM 894 CA TYR A 59 -3.504 0.730 0.653 1.00 0.00 C ATOM 895 C TYR A 59 -4.835 0.048 0.353 1.00 0.00 C ATOM 896 O TYR A 59 -5.447 0.251 -0.686 1.00 0.00 O ATOM 897 CB TYR A 59 -2.364 0.136 -0.163 1.00 0.00 C ATOM 898 CG TYR A 59 -1.477 1.336 -0.528 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.984 2.283 -1.395 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.203 1.509 -0.034 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.240 3.372 -1.759 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.547 2.607 -0.405 1.00 0.00 C ATOM 903 CZ TYR A 59 0.030 3.545 -1.272 1.00 0.00 C ATOM 904 OH TYR A 59 0.744 4.643 -1.692 1.00 0.00 O ATOM 0 H TYR A 59 -2.464 -0.103 2.354 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.626 1.779 0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.810 -0.605 0.413 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.736 -0.367 -1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.981 2.163 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.212 0.781 0.648 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.657 4.102 -2.436 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.546 2.732 -0.013 1.00 0.00 H new ATOM 0 HH TYR A 59 1.703 4.451 -1.634 1.00 0.00 H new ATOM 914 N CYS A 60 -5.245 -0.767 1.291 1.00 0.00 N ATOM 915 CA CYS A 60 -6.531 -1.479 1.138 1.00 0.00 C ATOM 916 C CYS A 60 -7.663 -0.456 0.951 1.00 0.00 C ATOM 917 O CYS A 60 -7.620 0.618 1.515 1.00 0.00 O ATOM 918 CB CYS A 60 -6.767 -2.305 2.377 1.00 0.00 C ATOM 919 SG CYS A 60 -8.013 -3.579 2.127 1.00 0.00 S ATOM 0 H CYS A 60 -4.738 -0.965 2.154 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.506 -2.131 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.831 -2.772 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.078 -1.651 3.192 1.00 0.00 H new ATOM 924 N ALA A 61 -8.664 -0.795 0.181 1.00 0.00 N ATOM 925 CA ALA A 61 -9.784 0.180 -0.036 1.00 0.00 C ATOM 926 C ALA A 61 -10.539 0.630 1.224 1.00 0.00 C ATOM 927 O ALA A 61 -11.310 1.569 1.166 1.00 0.00 O ATOM 928 CB ALA A 61 -10.817 -0.412 -1.018 1.00 0.00 C ATOM 0 H ALA A 61 -8.758 -1.689 -0.302 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.287 1.067 -0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.626 0.302 -1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.334 -0.621 -1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.222 -1.337 -0.607 1.00 0.00 H new