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 75:sc= 0.402 USER MOD Single : A 16 THR OG1 : rot -48:sc= -0.812 USER MOD Single : A 18 GLN : amide:sc= 0.0619 X(o=0.062,f=-0.12) USER MOD Single : A 27 TYR OH : rot 144:sc= 0.693 USER MOD Single : A 50 SER OG : rot 49:sc= 0.649 USER MOD Single : A 58 THR OG1 : rot 6:sc= 0.922 USER MOD Single : A 59 TYR OH : rot -115:sc= 0.16 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 11.049 -6.696 2.490 1.00 0.00 N ATOM 84 CA GLU A 6 11.530 -7.008 1.101 1.00 0.00 C ATOM 85 C GLU A 6 11.242 -5.868 0.075 1.00 0.00 C ATOM 86 O GLU A 6 11.186 -4.713 0.459 1.00 0.00 O ATOM 87 CB GLU A 6 10.872 -8.399 0.672 1.00 0.00 C ATOM 88 CG GLU A 6 9.417 -8.640 1.175 1.00 0.00 C ATOM 89 CD GLU A 6 9.325 -8.980 2.677 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.343 -9.145 3.334 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.194 -9.068 3.112 1.00 0.00 O ATOM 0 HA GLU A 6 12.617 -7.088 1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.876 -8.462 -0.416 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.503 -9.208 1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.822 -7.749 0.977 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.974 -9.453 0.600 1.00 0.00 H new ATOM 98 N THR A 7 11.103 -6.211 -1.188 1.00 0.00 N ATOM 99 CA THR A 7 10.817 -5.210 -2.282 1.00 0.00 C ATOM 100 C THR A 7 10.186 -5.953 -3.485 1.00 0.00 C ATOM 101 O THR A 7 10.530 -5.750 -4.635 1.00 0.00 O ATOM 102 CB THR A 7 12.120 -4.524 -2.766 1.00 0.00 C ATOM 103 OG1 THR A 7 12.882 -5.536 -3.420 1.00 0.00 O ATOM 104 CG2 THR A 7 13.056 -4.176 -1.639 1.00 0.00 C ATOM 0 H THR A 7 11.178 -7.173 -1.519 1.00 0.00 H new ATOM 0 HA THR A 7 10.142 -4.451 -1.887 1.00 0.00 H new ATOM 0 HB THR A 7 11.820 -3.647 -3.339 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.488 -5.727 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.949 -3.699 -2.042 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.559 -3.493 -0.951 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.339 -5.084 -1.107 1.00 0.00 H new ATOM 112 N LEU A 8 9.278 -6.815 -3.154 1.00 0.00 N ATOM 113 CA LEU A 8 8.546 -7.641 -4.191 1.00 0.00 C ATOM 114 C LEU A 8 7.650 -6.772 -5.098 1.00 0.00 C ATOM 115 O LEU A 8 6.666 -6.236 -4.627 1.00 0.00 O ATOM 116 CB LEU A 8 7.683 -8.712 -3.463 1.00 0.00 C ATOM 117 CG LEU A 8 7.288 -8.304 -2.002 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.642 -6.901 -1.914 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.271 -9.324 -1.479 1.00 0.00 C ATOM 0 H LEU A 8 8.993 -6.999 -2.192 1.00 0.00 H new ATOM 0 HA LEU A 8 9.287 -8.119 -4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.776 -8.891 -4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 8 8.233 -9.653 -3.434 1.00 0.00 H new ATOM 0 HG LEU A 8 8.204 -8.283 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.392 -6.680 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.343 -6.154 -2.286 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.735 -6.880 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.981 -9.060 -0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.390 -9.320 -2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.718 -10.318 -1.482 1.00 0.00 H new ATOM 131 N CYS A 9 7.949 -6.628 -6.371 1.00 0.00 N ATOM 132 CA CYS A 9 7.046 -5.762 -7.197 1.00 0.00 C ATOM 133 C CYS A 9 6.980 -6.017 -8.701 1.00 0.00 C ATOM 134 O CYS A 9 7.468 -6.999 -9.220 1.00 0.00 O ATOM 135 CB CYS A 9 7.467 -4.317 -6.974 1.00 0.00 C ATOM 136 SG CYS A 9 8.911 -3.751 -7.911 1.00 0.00 S ATOM 0 H CYS A 9 8.741 -7.051 -6.855 1.00 0.00 H new ATOM 0 HA CYS A 9 6.042 -6.008 -6.852 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.624 -3.672 -7.222 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.672 -4.180 -5.912 1.00 0.00 H new ATOM 141 N GLY A 10 6.338 -5.063 -9.335 1.00 0.00 N ATOM 142 CA GLY A 10 6.164 -5.117 -10.816 1.00 0.00 C ATOM 143 C GLY A 10 5.060 -6.107 -11.141 1.00 0.00 C ATOM 144 O GLY A 10 5.322 -7.177 -11.645 1.00 0.00 O ATOM 0 H GLY A 10 5.926 -4.246 -8.884 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.912 -4.130 -11.203 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.095 -5.419 -11.295 1.00 0.00 H new ATOM 148 N GLY A 11 3.841 -5.748 -10.842 1.00 0.00 N ATOM 149 CA GLY A 11 2.708 -6.688 -11.139 1.00 0.00 C ATOM 150 C GLY A 11 2.631 -7.761 -10.062 1.00 0.00 C ATOM 151 O GLY A 11 1.601 -8.379 -9.913 1.00 0.00 O ATOM 0 H GLY A 11 3.577 -4.861 -10.412 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.769 -6.137 -11.184 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.853 -7.150 -12.116 1.00 0.00 H new ATOM 155 N GLU A 12 3.707 -7.967 -9.353 1.00 0.00 N ATOM 156 CA GLU A 12 3.741 -8.985 -8.263 1.00 0.00 C ATOM 157 C GLU A 12 3.252 -8.254 -6.998 1.00 0.00 C ATOM 158 O GLU A 12 2.464 -8.773 -6.233 1.00 0.00 O ATOM 159 CB GLU A 12 5.195 -9.475 -8.143 1.00 0.00 C ATOM 160 CG GLU A 12 5.310 -10.645 -7.154 1.00 0.00 C ATOM 161 CD GLU A 12 6.778 -11.088 -7.114 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.530 -10.399 -6.437 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.049 -12.085 -7.765 1.00 0.00 O ATOM 0 H GLU A 12 4.583 -7.462 -9.486 1.00 0.00 H new ATOM 0 HA GLU A 12 3.112 -9.858 -8.438 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.558 -9.787 -9.122 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.832 -8.654 -7.814 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.977 -10.340 -6.162 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.671 -11.471 -7.465 1.00 0.00 H new ATOM 170 N LEU A 13 3.737 -7.044 -6.836 1.00 0.00 N ATOM 171 CA LEU A 13 3.366 -6.184 -5.657 1.00 0.00 C ATOM 172 C LEU A 13 1.819 -6.089 -5.456 1.00 0.00 C ATOM 173 O LEU A 13 1.308 -5.696 -4.418 1.00 0.00 O ATOM 174 CB LEU A 13 4.063 -4.756 -5.893 1.00 0.00 C ATOM 175 CG LEU A 13 3.450 -3.665 -5.019 1.00 0.00 C ATOM 176 CD1 LEU A 13 3.649 -4.010 -3.537 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.085 -2.318 -5.326 1.00 0.00 C ATOM 0 H LEU A 13 4.390 -6.604 -7.485 1.00 0.00 H new ATOM 0 HA LEU A 13 3.725 -6.624 -4.727 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.129 -4.834 -5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.967 -4.476 -6.942 1.00 0.00 H new ATOM 0 HG LEU A 13 2.383 -3.605 -5.234 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.209 -3.227 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.165 -4.961 -3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.715 -4.087 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.636 -1.552 -4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.156 -2.368 -5.131 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.918 -2.068 -6.374 1.00 0.00 H new ATOM 189 N VAL A 14 1.102 -6.467 -6.483 1.00 0.00 N ATOM 190 CA VAL A 14 -0.387 -6.428 -6.415 1.00 0.00 C ATOM 191 C VAL A 14 -0.821 -7.519 -5.409 1.00 0.00 C ATOM 192 O VAL A 14 -1.735 -7.325 -4.630 1.00 0.00 O ATOM 193 CB VAL A 14 -0.971 -6.717 -7.849 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.365 -5.804 -8.933 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.794 -8.201 -8.254 1.00 0.00 C ATOM 0 H VAL A 14 1.486 -6.801 -7.367 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.756 -5.455 -6.090 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.036 -6.496 -7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.804 -6.047 -9.901 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.576 -4.762 -8.691 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.714 -5.956 -8.975 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.210 -8.359 -9.249 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.267 -8.453 -8.260 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.314 -8.838 -7.538 1.00 0.00 H new ATOM 205 N ASP A 15 -0.141 -8.638 -5.459 1.00 0.00 N ATOM 206 CA ASP A 15 -0.479 -9.765 -4.536 1.00 0.00 C ATOM 207 C ASP A 15 -0.136 -9.375 -3.106 1.00 0.00 C ATOM 208 O ASP A 15 -0.878 -9.651 -2.188 1.00 0.00 O ATOM 209 CB ASP A 15 0.314 -11.006 -4.947 1.00 0.00 C ATOM 210 CG ASP A 15 -0.112 -12.142 -4.016 1.00 0.00 C ATOM 211 OD1 ASP A 15 -1.132 -12.733 -4.334 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.609 -12.336 -3.052 1.00 0.00 O ATOM 0 H ASP A 15 0.633 -8.819 -6.098 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.545 -9.983 -4.595 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.113 -11.264 -5.987 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.385 -10.823 -4.866 1.00 0.00 H new ATOM 217 N THR A 16 0.989 -8.733 -2.948 1.00 0.00 N ATOM 218 CA THR A 16 1.458 -8.281 -1.599 1.00 0.00 C ATOM 219 C THR A 16 0.234 -7.693 -0.914 1.00 0.00 C ATOM 220 O THR A 16 -0.199 -8.125 0.136 1.00 0.00 O ATOM 221 CB THR A 16 2.541 -7.242 -1.835 1.00 0.00 C ATOM 222 OG1 THR A 16 3.246 -7.839 -2.915 1.00 0.00 O ATOM 223 CG2 THR A 16 3.522 -7.170 -0.661 1.00 0.00 C ATOM 0 H THR A 16 1.620 -8.496 -3.713 1.00 0.00 H new ATOM 0 HA THR A 16 1.875 -9.072 -0.976 1.00 0.00 H new ATOM 0 HB THR A 16 2.139 -6.240 -1.988 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.428 -8.779 -2.707 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.282 -6.416 -0.867 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.983 -6.903 0.248 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.001 -8.140 -0.527 1.00 0.00 H new ATOM 231 N LEU A 17 -0.297 -6.704 -1.574 1.00 0.00 N ATOM 232 CA LEU A 17 -1.499 -5.980 -1.122 1.00 0.00 C ATOM 233 C LEU A 17 -2.569 -7.003 -0.796 1.00 0.00 C ATOM 234 O LEU A 17 -3.196 -6.892 0.229 1.00 0.00 O ATOM 235 CB LEU A 17 -1.822 -5.118 -2.277 1.00 0.00 C ATOM 236 CG LEU A 17 -2.221 -3.692 -2.015 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.389 -3.056 -0.967 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.800 -2.950 -3.276 1.00 0.00 C ATOM 0 H LEU A 17 0.081 -6.357 -2.455 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.386 -5.379 -0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.953 -5.104 -2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.632 -5.593 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.274 -3.662 -1.733 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.718 -2.028 -0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.492 -3.611 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.345 -3.061 -1.279 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.052 -1.894 -3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.724 -3.055 -3.418 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.322 -3.369 -4.136 1.00 0.00 H new ATOM 250 N GLN A 18 -2.765 -7.977 -1.643 1.00 0.00 N ATOM 251 CA GLN A 18 -3.819 -8.985 -1.323 1.00 0.00 C ATOM 252 C GLN A 18 -3.602 -9.454 0.118 1.00 0.00 C ATOM 253 O GLN A 18 -4.571 -9.633 0.826 1.00 0.00 O ATOM 254 CB GLN A 18 -3.722 -10.196 -2.332 1.00 0.00 C ATOM 255 CG GLN A 18 -4.812 -11.249 -2.020 1.00 0.00 C ATOM 256 CD GLN A 18 -4.810 -12.422 -3.014 1.00 0.00 C ATOM 257 OE1 GLN A 18 -5.833 -13.034 -3.238 1.00 0.00 O ATOM 258 NE2 GLN A 18 -3.733 -12.793 -3.639 1.00 0.00 N ATOM 0 H GLN A 18 -2.259 -8.118 -2.517 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.814 -8.549 -1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.838 -9.836 -3.354 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.735 -10.654 -2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.661 -11.633 -1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.790 -10.768 -2.035 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.854 -12.302 -3.476 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.767 -13.575 -4.293 1.00 0.00 H new ATOM 267 N PHE A 19 -2.371 -9.622 0.532 1.00 0.00 N ATOM 268 CA PHE A 19 -2.200 -10.078 1.945 1.00 0.00 C ATOM 269 C PHE A 19 -2.251 -8.870 2.900 1.00 0.00 C ATOM 270 O PHE A 19 -2.824 -9.019 3.964 1.00 0.00 O ATOM 271 CB PHE A 19 -0.835 -10.861 2.113 1.00 0.00 C ATOM 272 CG PHE A 19 0.350 -9.999 2.599 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.366 -9.486 3.887 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.406 -9.724 1.763 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.414 -8.715 4.333 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.456 -8.953 2.206 1.00 0.00 C ATOM 277 CZ PHE A 19 2.468 -8.450 3.480 1.00 0.00 C ATOM 0 H PHE A 19 -1.520 -9.473 -0.011 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.016 -10.756 2.195 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.985 -11.678 2.819 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.570 -11.311 1.156 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.459 -9.696 4.552 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.411 -10.114 0.756 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.413 -8.321 5.339 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.281 -8.742 1.541 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.299 -7.848 3.817 1.00 0.00 H new ATOM 287 N VAL A 20 -1.676 -7.726 2.567 1.00 0.00 N ATOM 288 CA VAL A 20 -1.767 -6.609 3.528 1.00 0.00 C ATOM 289 C VAL A 20 -3.196 -6.064 3.569 1.00 0.00 C ATOM 290 O VAL A 20 -3.799 -5.954 4.616 1.00 0.00 O ATOM 291 CB VAL A 20 -0.780 -5.501 3.106 1.00 0.00 C ATOM 292 CG1 VAL A 20 -0.300 -4.945 4.368 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.421 -6.033 2.302 1.00 0.00 C ATOM 0 H VAL A 20 -1.170 -7.538 1.701 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.508 -6.962 4.526 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.275 -4.780 2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.412 -4.145 4.166 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.142 -4.547 4.934 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.189 -5.728 4.948 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.077 -5.204 2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.973 -6.753 2.906 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.064 -6.519 1.394 1.00 0.00 H new ATOM 303 N CYS A 21 -3.680 -5.720 2.408 1.00 0.00 N ATOM 304 CA CYS A 21 -5.061 -5.185 2.295 1.00 0.00 C ATOM 305 C CYS A 21 -6.104 -6.244 2.733 1.00 0.00 C ATOM 306 O CYS A 21 -6.994 -5.988 3.528 1.00 0.00 O ATOM 307 CB CYS A 21 -5.282 -4.757 0.873 1.00 0.00 C ATOM 308 SG CYS A 21 -7.023 -4.499 0.460 1.00 0.00 S ATOM 0 H CYS A 21 -3.172 -5.788 1.526 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.185 -4.329 2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.733 -3.833 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.867 -5.512 0.206 1.00 0.00 H new ATOM 313 N GLY A 22 -5.974 -7.427 2.190 1.00 0.00 N ATOM 314 CA GLY A 22 -6.923 -8.527 2.555 1.00 0.00 C ATOM 315 C GLY A 22 -8.246 -8.621 1.786 1.00 0.00 C ATOM 316 O GLY A 22 -8.413 -8.111 0.690 1.00 0.00 O ATOM 0 H GLY A 22 -5.255 -7.681 1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.398 -9.475 2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.159 -8.427 3.614 1.00 0.00 H new ATOM 320 N ASP A 23 -9.131 -9.316 2.454 1.00 0.00 N ATOM 321 CA ASP A 23 -10.534 -9.629 2.035 1.00 0.00 C ATOM 322 C ASP A 23 -11.387 -8.391 1.701 1.00 0.00 C ATOM 323 O ASP A 23 -12.414 -8.155 2.315 1.00 0.00 O ATOM 324 CB ASP A 23 -11.215 -10.440 3.190 1.00 0.00 C ATOM 325 CG ASP A 23 -10.371 -11.624 3.693 1.00 0.00 C ATOM 326 OD1 ASP A 23 -9.283 -11.338 4.168 1.00 0.00 O ATOM 327 OD2 ASP A 23 -10.858 -12.736 3.577 1.00 0.00 O ATOM 0 H ASP A 23 -8.909 -9.717 3.365 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.474 -10.202 1.110 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.417 -9.768 4.024 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.178 -10.813 2.842 1.00 0.00 H new ATOM 332 N ARG A 24 -10.964 -7.614 0.742 1.00 0.00 N ATOM 333 CA ARG A 24 -11.727 -6.395 0.347 1.00 0.00 C ATOM 334 C ARG A 24 -11.078 -5.749 -0.867 1.00 0.00 C ATOM 335 O ARG A 24 -11.687 -4.920 -1.517 1.00 0.00 O ATOM 336 CB ARG A 24 -11.770 -5.414 1.547 1.00 0.00 C ATOM 337 CG ARG A 24 -10.371 -5.057 2.078 1.00 0.00 C ATOM 338 CD ARG A 24 -10.323 -5.070 3.636 1.00 0.00 C ATOM 339 NE ARG A 24 -11.310 -4.097 4.237 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.465 -4.547 4.641 1.00 0.00 C ATOM 341 NH1 ARG A 24 -12.558 -5.059 5.835 1.00 0.00 N ATOM 342 NH2 ARG A 24 -13.450 -4.459 3.804 1.00 0.00 N ATOM 0 H ARG A 24 -10.110 -7.774 0.208 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.748 -6.664 0.077 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.283 -4.501 1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.356 -5.858 2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.642 -5.766 1.686 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.085 -4.070 1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.538 -6.076 3.998 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.316 -4.819 3.971 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.077 -3.108 4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.735 -5.103 6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.453 -5.416 6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.300 -4.053 2.881 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.376 -4.796 4.069 1.00 0.00 H new ATOM 356 N GLY A 25 -9.858 -6.130 -1.144 1.00 0.00 N ATOM 357 CA GLY A 25 -9.174 -5.545 -2.325 1.00 0.00 C ATOM 358 C GLY A 25 -8.623 -4.162 -1.992 1.00 0.00 C ATOM 359 O GLY A 25 -9.041 -3.562 -1.028 1.00 0.00 O ATOM 0 H GLY A 25 -9.316 -6.810 -0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.363 -6.199 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.872 -5.474 -3.159 1.00 0.00 H new ATOM 363 N PHE A 26 -7.711 -3.695 -2.795 1.00 0.00 N ATOM 364 CA PHE A 26 -7.040 -2.354 -2.622 1.00 0.00 C ATOM 365 C PHE A 26 -7.359 -1.403 -3.758 1.00 0.00 C ATOM 366 O PHE A 26 -8.096 -1.746 -4.662 1.00 0.00 O ATOM 367 CB PHE A 26 -5.507 -2.532 -2.548 1.00 0.00 C ATOM 368 CG PHE A 26 -5.150 -3.815 -3.229 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.408 -4.965 -2.546 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.602 -3.855 -4.474 1.00 0.00 C ATOM 371 CE1 PHE A 26 -5.132 -6.167 -3.082 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.315 -5.065 -5.032 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.574 -6.241 -4.343 1.00 0.00 C ATOM 0 H PHE A 26 -7.379 -4.209 -3.611 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.423 -1.927 -1.695 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.004 -1.694 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.176 -2.548 -1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.841 -4.911 -1.558 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.397 -2.941 -5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.346 -7.070 -2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.882 -5.109 -6.020 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.343 -7.199 -4.786 1.00 0.00 H new ATOM 383 N TYR A 27 -6.783 -0.231 -3.656 1.00 0.00 N ATOM 384 CA TYR A 27 -7.027 0.778 -4.724 1.00 0.00 C ATOM 385 C TYR A 27 -5.904 0.895 -5.757 1.00 0.00 C ATOM 386 O TYR A 27 -6.192 1.096 -6.919 1.00 0.00 O ATOM 387 CB TYR A 27 -7.281 2.179 -4.068 1.00 0.00 C ATOM 388 CG TYR A 27 -8.565 2.241 -3.193 1.00 0.00 C ATOM 389 CD1 TYR A 27 -9.769 1.729 -3.641 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.540 2.831 -1.937 1.00 0.00 C ATOM 391 CE1 TYR A 27 -10.908 1.806 -2.860 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.683 2.904 -1.159 1.00 0.00 C ATOM 393 CZ TYR A 27 -10.877 2.391 -1.616 1.00 0.00 C ATOM 394 OH TYR A 27 -12.030 2.438 -0.857 1.00 0.00 O ATOM 0 H TYR A 27 -6.169 0.064 -2.897 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.902 0.430 -5.272 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.421 2.443 -3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.352 2.930 -4.855 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.821 1.263 -4.614 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.614 3.240 -1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.837 1.400 -3.233 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.638 3.368 -0.185 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.803 2.327 0.090 1.00 0.00 H new ATOM 635 N ILE A 42 1.225 3.099 -4.498 1.00 0.00 N ATOM 636 CA ILE A 42 1.778 1.758 -4.781 1.00 0.00 C ATOM 637 C ILE A 42 2.953 1.908 -5.750 1.00 0.00 C ATOM 638 O ILE A 42 3.193 2.977 -6.276 1.00 0.00 O ATOM 639 CB ILE A 42 0.577 0.949 -5.314 1.00 0.00 C ATOM 640 CG1 ILE A 42 -0.411 0.657 -4.151 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.008 -0.345 -5.927 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.256 -0.191 -3.029 1.00 0.00 C ATOM 0 HA ILE A 42 2.198 1.233 -3.923 1.00 0.00 H new ATOM 0 HB ILE A 42 0.091 1.546 -6.086 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.769 1.598 -3.732 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.282 0.128 -4.538 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.133 -0.885 -6.290 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.683 -0.146 -6.759 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.522 -0.949 -5.179 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.466 -0.374 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.590 -1.143 -3.442 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.112 0.349 -2.624 1.00 0.00 H new ATOM 654 N VAL A 43 3.628 0.806 -5.948 1.00 0.00 N ATOM 655 CA VAL A 43 4.826 0.650 -6.818 1.00 0.00 C ATOM 656 C VAL A 43 5.908 1.659 -6.456 1.00 0.00 C ATOM 657 O VAL A 43 6.967 1.222 -6.056 1.00 0.00 O ATOM 658 CB VAL A 43 4.462 0.776 -8.338 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.903 -0.571 -8.829 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.454 1.864 -8.669 1.00 0.00 C ATOM 0 H VAL A 43 3.365 -0.069 -5.495 1.00 0.00 H new ATOM 0 HA VAL A 43 5.213 -0.354 -6.643 1.00 0.00 H new ATOM 0 HB VAL A 43 5.387 1.055 -8.842 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.646 -0.495 -9.886 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.655 -1.348 -8.693 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.011 -0.825 -8.256 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.267 1.873 -9.743 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.521 1.669 -8.140 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.850 2.832 -8.362 1.00 0.00 H new ATOM 670 N GLU A 44 5.716 2.942 -6.563 1.00 0.00 N ATOM 671 CA GLU A 44 6.847 3.826 -6.168 1.00 0.00 C ATOM 672 C GLU A 44 7.202 3.485 -4.711 1.00 0.00 C ATOM 673 O GLU A 44 8.352 3.540 -4.317 1.00 0.00 O ATOM 674 CB GLU A 44 6.405 5.285 -6.330 1.00 0.00 C ATOM 675 CG GLU A 44 6.655 5.633 -7.823 1.00 0.00 C ATOM 676 CD GLU A 44 6.035 6.983 -8.249 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.658 7.734 -7.360 1.00 0.00 O ATOM 678 OE2 GLU A 44 5.963 7.204 -9.451 1.00 0.00 O ATOM 0 H GLU A 44 4.867 3.402 -6.891 1.00 0.00 H new ATOM 0 HA GLU A 44 7.730 3.679 -6.791 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.354 5.407 -6.070 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.975 5.943 -5.673 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.729 5.660 -8.007 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.244 4.840 -8.447 1.00 0.00 H new ATOM 685 N GLU A 45 6.219 3.127 -3.930 1.00 0.00 N ATOM 686 CA GLU A 45 6.577 2.798 -2.536 1.00 0.00 C ATOM 687 C GLU A 45 7.214 1.397 -2.428 1.00 0.00 C ATOM 688 O GLU A 45 8.316 1.299 -1.952 1.00 0.00 O ATOM 689 CB GLU A 45 5.311 2.870 -1.653 1.00 0.00 C ATOM 690 CG GLU A 45 4.523 1.578 -1.811 1.00 0.00 C ATOM 691 CD GLU A 45 3.161 1.710 -1.189 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.422 2.410 -1.838 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.934 1.136 -0.141 1.00 0.00 O ATOM 0 H GLU A 45 5.234 3.052 -4.185 1.00 0.00 H new ATOM 0 HA GLU A 45 7.314 3.524 -2.192 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.588 3.017 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.698 3.723 -1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.424 1.333 -2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.064 0.756 -1.343 1.00 0.00 H new ATOM 700 N CYS A 46 6.592 0.325 -2.857 1.00 0.00 N ATOM 701 CA CYS A 46 7.271 -1.010 -2.685 1.00 0.00 C ATOM 702 C CYS A 46 8.109 -1.425 -3.856 1.00 0.00 C ATOM 703 O CYS A 46 9.073 -2.148 -3.703 1.00 0.00 O ATOM 704 CB CYS A 46 6.206 -2.068 -2.406 1.00 0.00 C ATOM 705 SG CYS A 46 6.763 -3.685 -1.816 1.00 0.00 S ATOM 0 H CYS A 46 5.676 0.307 -3.304 1.00 0.00 H new ATOM 0 HA CYS A 46 7.962 -0.911 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.514 -1.662 -1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.638 -2.223 -3.324 1.00 0.00 H new ATOM 710 N CYS A 47 7.718 -0.960 -5.008 1.00 0.00 N ATOM 711 CA CYS A 47 8.511 -1.341 -6.194 1.00 0.00 C ATOM 712 C CYS A 47 9.745 -0.458 -6.096 1.00 0.00 C ATOM 713 O CYS A 47 10.830 -0.971 -6.283 1.00 0.00 O ATOM 714 CB CYS A 47 7.740 -1.074 -7.511 1.00 0.00 C ATOM 715 SG CYS A 47 8.221 -2.129 -8.900 1.00 0.00 S ATOM 0 H CYS A 47 6.913 -0.355 -5.173 1.00 0.00 H new ATOM 0 HA CYS A 47 8.746 -2.405 -6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.674 -1.206 -7.325 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.887 -0.032 -7.796 1.00 0.00 H new ATOM 720 N PHE A 48 9.619 0.828 -5.823 1.00 0.00 N ATOM 721 CA PHE A 48 10.854 1.598 -5.733 1.00 0.00 C ATOM 722 C PHE A 48 11.369 1.518 -4.271 1.00 0.00 C ATOM 723 O PHE A 48 12.568 1.388 -4.125 1.00 0.00 O ATOM 724 CB PHE A 48 10.472 2.974 -6.206 1.00 0.00 C ATOM 725 CG PHE A 48 10.567 3.137 -7.733 1.00 0.00 C ATOM 726 CD1 PHE A 48 9.947 2.220 -8.563 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.247 4.196 -8.300 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.002 2.355 -9.933 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.303 4.334 -9.673 1.00 0.00 C ATOM 730 CZ PHE A 48 10.681 3.415 -10.492 1.00 0.00 C ATOM 0 H PHE A 48 8.747 1.335 -5.669 1.00 0.00 H new ATOM 0 HA PHE A 48 11.682 1.237 -6.342 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.453 3.191 -5.886 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.120 3.709 -5.727 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.413 1.387 -8.131 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.738 4.920 -7.667 1.00 0.00 H new ATOM 0 HE1 PHE A 48 9.513 1.631 -10.568 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.837 5.166 -10.108 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.726 3.526 -11.565 1.00 0.00 H new ATOM 740 N ARG A 49 10.562 1.598 -3.222 1.00 0.00 N ATOM 741 CA ARG A 49 11.222 1.495 -1.852 1.00 0.00 C ATOM 742 C ARG A 49 11.242 0.029 -1.362 1.00 0.00 C ATOM 743 O ARG A 49 11.218 -0.911 -2.132 1.00 0.00 O ATOM 744 CB ARG A 49 10.472 2.379 -0.786 1.00 0.00 C ATOM 745 CG ARG A 49 10.135 3.706 -1.437 1.00 0.00 C ATOM 746 CD ARG A 49 9.213 4.547 -0.540 1.00 0.00 C ATOM 747 NE ARG A 49 8.871 5.781 -1.320 1.00 0.00 N ATOM 748 CZ ARG A 49 9.847 6.529 -1.744 1.00 0.00 C ATOM 749 NH1 ARG A 49 10.330 7.396 -0.910 1.00 0.00 N ATOM 750 NH2 ARG A 49 10.270 6.352 -2.963 1.00 0.00 N ATOM 0 H ARG A 49 9.550 1.721 -3.240 1.00 0.00 H new ATOM 0 HA ARG A 49 12.244 1.859 -1.960 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.565 1.879 -0.446 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.099 2.533 0.092 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.053 4.258 -1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.651 3.530 -2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.313 3.991 -0.279 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.711 4.804 0.395 1.00 0.00 H new ATOM 0 HE ARG A 49 7.900 6.027 -1.513 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.944 7.468 0.031 1.00 0.00 H new ATOM 0 HH12 ARG A 49 11.096 8.006 -1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.837 5.643 -3.555 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.034 6.922 -3.326 1.00 0.00 H new ATOM 764 N SER A 50 11.290 -0.125 -0.067 1.00 0.00 N ATOM 765 CA SER A 50 11.314 -1.460 0.585 1.00 0.00 C ATOM 766 C SER A 50 10.114 -1.583 1.539 1.00 0.00 C ATOM 767 O SER A 50 10.236 -1.297 2.716 1.00 0.00 O ATOM 768 CB SER A 50 12.642 -1.573 1.330 1.00 0.00 C ATOM 769 OG SER A 50 12.683 -0.346 2.055 1.00 0.00 O ATOM 0 H SER A 50 11.314 0.655 0.590 1.00 0.00 H new ATOM 0 HA SER A 50 11.234 -2.268 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 50 12.666 -2.439 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.486 -1.671 0.647 1.00 0.00 H new ATOM 0 HG SER A 50 11.832 -0.214 2.523 1.00 0.00 H new ATOM 775 N CYS A 51 9.007 -1.989 0.972 1.00 0.00 N ATOM 776 CA CYS A 51 7.704 -2.196 1.685 1.00 0.00 C ATOM 777 C CYS A 51 7.704 -2.074 3.234 1.00 0.00 C ATOM 778 O CYS A 51 8.056 -3.002 3.932 1.00 0.00 O ATOM 779 CB CYS A 51 7.181 -3.605 1.262 1.00 0.00 C ATOM 780 SG CYS A 51 5.894 -3.818 0.005 1.00 0.00 S ATOM 0 H CYS A 51 8.951 -2.199 -0.024 1.00 0.00 H new ATOM 0 HA CYS A 51 7.061 -1.370 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.048 -4.172 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.818 -4.090 2.168 1.00 0.00 H new ATOM 785 N ASP A 52 7.305 -0.940 3.757 1.00 0.00 N ATOM 786 CA ASP A 52 7.277 -0.778 5.264 1.00 0.00 C ATOM 787 C ASP A 52 6.057 -1.560 5.854 1.00 0.00 C ATOM 788 O ASP A 52 5.741 -1.509 7.027 1.00 0.00 O ATOM 789 CB ASP A 52 7.185 0.745 5.565 1.00 0.00 C ATOM 790 CG ASP A 52 7.258 1.052 7.081 1.00 0.00 C ATOM 791 OD1 ASP A 52 8.359 0.979 7.609 1.00 0.00 O ATOM 792 OD2 ASP A 52 6.198 1.347 7.615 1.00 0.00 O ATOM 0 H ASP A 52 7.000 -0.125 3.224 1.00 0.00 H new ATOM 0 HA ASP A 52 8.175 -1.186 5.728 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.995 1.264 5.053 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.251 1.137 5.162 1.00 0.00 H new ATOM 797 N LEU A 53 5.386 -2.283 4.987 1.00 0.00 N ATOM 798 CA LEU A 53 4.175 -3.123 5.313 1.00 0.00 C ATOM 799 C LEU A 53 2.988 -2.195 5.630 1.00 0.00 C ATOM 800 O LEU A 53 2.052 -2.138 4.855 1.00 0.00 O ATOM 801 CB LEU A 53 4.483 -4.042 6.534 1.00 0.00 C ATOM 802 CG LEU A 53 3.497 -5.251 6.675 1.00 0.00 C ATOM 803 CD1 LEU A 53 2.007 -4.882 6.588 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.727 -6.276 5.566 1.00 0.00 C ATOM 0 H LEU A 53 5.645 -2.329 4.001 1.00 0.00 H new ATOM 0 HA LEU A 53 3.922 -3.752 4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.500 -4.423 6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.445 -3.445 7.445 1.00 0.00 H new ATOM 0 HG LEU A 53 3.713 -5.640 7.670 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.402 -5.782 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.759 -4.180 7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.802 -4.421 5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 53 3.030 -7.105 5.687 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.566 -5.805 4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.749 -6.650 5.623 1.00 0.00 H new ATOM 816 N ALA A 54 3.070 -1.505 6.743 1.00 0.00 N ATOM 817 CA ALA A 54 1.992 -0.541 7.197 1.00 0.00 C ATOM 818 C ALA A 54 1.375 0.189 5.984 1.00 0.00 C ATOM 819 O ALA A 54 0.179 0.362 5.822 1.00 0.00 O ATOM 820 CB ALA A 54 2.622 0.479 8.150 1.00 0.00 C ATOM 0 H ALA A 54 3.862 -1.566 7.382 1.00 0.00 H new ATOM 0 HA ALA A 54 1.200 -1.092 7.704 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.860 1.181 8.487 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.044 -0.040 9.011 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.412 1.022 7.631 1.00 0.00 H new ATOM 826 N LEU A 55 2.290 0.605 5.154 1.00 0.00 N ATOM 827 CA LEU A 55 1.998 1.321 3.912 1.00 0.00 C ATOM 828 C LEU A 55 0.972 0.471 3.135 1.00 0.00 C ATOM 829 O LEU A 55 -0.152 0.861 2.906 1.00 0.00 O ATOM 830 CB LEU A 55 3.373 1.459 3.250 1.00 0.00 C ATOM 831 CG LEU A 55 3.882 2.907 3.306 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.368 2.936 2.885 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.093 3.757 2.292 1.00 0.00 C ATOM 0 H LEU A 55 3.287 0.460 5.312 1.00 0.00 H new ATOM 0 HA LEU A 55 1.549 2.310 4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.086 0.802 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.312 1.133 2.212 1.00 0.00 H new ATOM 0 HG LEU A 55 3.758 3.296 4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.737 3.961 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.951 2.316 3.566 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.466 2.552 1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.449 4.787 2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.239 3.355 1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.033 3.731 2.543 1.00 0.00 H new ATOM 845 N LEU A 56 1.362 -0.704 2.753 1.00 0.00 N ATOM 846 CA LEU A 56 0.446 -1.604 1.990 1.00 0.00 C ATOM 847 C LEU A 56 -0.820 -1.841 2.785 1.00 0.00 C ATOM 848 O LEU A 56 -1.852 -1.979 2.152 1.00 0.00 O ATOM 849 CB LEU A 56 1.172 -2.905 1.724 1.00 0.00 C ATOM 850 CG LEU A 56 2.477 -2.758 0.848 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.175 -1.902 -0.393 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.680 -2.125 1.607 1.00 0.00 C ATOM 0 H LEU A 56 2.288 -1.091 2.936 1.00 0.00 H new ATOM 0 HA LEU A 56 0.163 -1.148 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.439 -3.359 2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.489 -3.592 1.224 1.00 0.00 H new ATOM 0 HG LEU A 56 2.769 -3.772 0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.078 -1.803 -0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.395 -2.381 -0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.837 -0.914 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.538 -2.058 0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.409 -1.127 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.937 -2.747 2.465 1.00 0.00 H new ATOM 864 N GLU A 57 -0.750 -1.881 4.096 1.00 0.00 N ATOM 865 CA GLU A 57 -2.015 -2.109 4.858 1.00 0.00 C ATOM 866 C GLU A 57 -3.006 -0.990 4.426 1.00 0.00 C ATOM 867 O GLU A 57 -4.130 -1.244 4.028 1.00 0.00 O ATOM 868 CB GLU A 57 -1.803 -1.972 6.376 1.00 0.00 C ATOM 869 CG GLU A 57 -0.632 -2.832 6.893 1.00 0.00 C ATOM 870 CD GLU A 57 -0.520 -2.769 8.424 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.002 -1.799 8.987 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.047 -3.707 8.957 1.00 0.00 O ATOM 0 H GLU A 57 0.097 -1.770 4.653 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.379 -3.115 4.650 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.616 -0.926 6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.717 -2.261 6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.773 -3.866 6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.300 -2.487 6.444 1.00 0.00 H new ATOM 879 N THR A 58 -2.529 0.235 4.513 1.00 0.00 N ATOM 880 CA THR A 58 -3.388 1.399 4.126 1.00 0.00 C ATOM 881 C THR A 58 -3.716 1.409 2.630 1.00 0.00 C ATOM 882 O THR A 58 -4.531 2.222 2.235 1.00 0.00 O ATOM 883 CB THR A 58 -2.676 2.792 4.537 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.323 3.871 3.846 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.227 2.947 4.117 1.00 0.00 C ATOM 0 H THR A 58 -1.590 0.474 4.833 1.00 0.00 H new ATOM 0 HA THR A 58 -4.326 1.293 4.671 1.00 0.00 H new ATOM 0 HB THR A 58 -2.745 2.800 5.625 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.104 3.529 3.363 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.855 3.917 4.445 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.630 2.157 4.572 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.153 2.879 3.032 1.00 0.00 H new ATOM 893 N TYR A 59 -3.129 0.572 1.811 1.00 0.00 N ATOM 894 CA TYR A 59 -3.537 0.672 0.360 1.00 0.00 C ATOM 895 C TYR A 59 -4.788 -0.141 0.042 1.00 0.00 C ATOM 896 O TYR A 59 -5.206 -0.232 -1.103 1.00 0.00 O ATOM 897 CB TYR A 59 -2.369 0.227 -0.491 1.00 0.00 C ATOM 898 CG TYR A 59 -1.513 1.476 -0.736 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.811 2.381 -1.737 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.427 1.711 0.055 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.021 3.498 -1.929 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.354 2.813 -0.130 1.00 0.00 C ATOM 903 CZ TYR A 59 0.074 3.718 -1.119 1.00 0.00 C ATOM 904 OH TYR A 59 0.916 4.797 -1.279 1.00 0.00 O ATOM 0 H TYR A 59 -2.432 -0.133 2.051 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.795 1.708 0.140 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.792 -0.547 0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.714 -0.198 -1.433 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.667 2.214 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.182 1.012 0.841 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.261 4.200 -2.714 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.206 2.975 0.513 1.00 0.00 H new ATOM 0 HH TYR A 59 1.806 4.481 -1.540 1.00 0.00 H new ATOM 914 N CYS A 60 -5.337 -0.724 1.075 1.00 0.00 N ATOM 915 CA CYS A 60 -6.567 -1.531 0.905 1.00 0.00 C ATOM 916 C CYS A 60 -7.708 -0.660 0.350 1.00 0.00 C ATOM 917 O CYS A 60 -7.555 0.536 0.217 1.00 0.00 O ATOM 918 CB CYS A 60 -6.951 -2.100 2.249 1.00 0.00 C ATOM 919 SG CYS A 60 -7.809 -3.679 2.132 1.00 0.00 S ATOM 0 H CYS A 60 -4.981 -0.672 2.029 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.385 -2.338 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.053 -2.226 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.588 -1.385 2.770 1.00 0.00 H new ATOM 924 N ALA A 61 -8.822 -1.258 0.034 1.00 0.00 N ATOM 925 CA ALA A 61 -9.954 -0.454 -0.513 1.00 0.00 C ATOM 926 C ALA A 61 -10.856 0.101 0.595 1.00 0.00 C ATOM 927 O ALA A 61 -10.648 1.205 1.055 1.00 0.00 O ATOM 928 CB ALA A 61 -10.777 -1.343 -1.492 1.00 0.00 C ATOM 0 H ALA A 61 -8.999 -2.258 0.129 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.542 0.405 -1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.607 -0.765 -1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.135 -1.677 -2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.165 -2.210 -0.957 1.00 0.00 H new