USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 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= 0.157 USER MOD Single : A 16 THR OG1 : rot 14:sc= -1.05 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.412 F(o=-1.5,f=-0.41) USER MOD Single : A 27 TYR OH : rot 119:sc= 1.1 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -2:sc= 0.895 USER MOD Single : A 59 TYR OH : rot 30:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 8.934 -7.704 2.183 1.00 0.00 N ATOM 84 CA GLU A 6 10.147 -7.396 1.380 1.00 0.00 C ATOM 85 C GLU A 6 9.820 -6.056 0.720 1.00 0.00 C ATOM 86 O GLU A 6 8.812 -5.467 1.059 1.00 0.00 O ATOM 87 CB GLU A 6 10.380 -8.563 0.328 1.00 0.00 C ATOM 88 CG GLU A 6 9.188 -9.590 0.247 1.00 0.00 C ATOM 89 CD GLU A 6 9.592 -10.836 -0.549 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.683 -11.330 -0.306 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.769 -11.225 -1.358 1.00 0.00 O ATOM 0 HA GLU A 6 11.069 -7.328 1.958 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.538 -8.125 -0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.293 -9.099 0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.883 -9.879 1.253 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.326 -9.117 -0.224 1.00 0.00 H new ATOM 98 N THR A 7 10.631 -5.585 -0.184 1.00 0.00 N ATOM 99 CA THR A 7 10.326 -4.279 -0.841 1.00 0.00 C ATOM 100 C THR A 7 9.138 -4.429 -1.790 1.00 0.00 C ATOM 101 O THR A 7 8.449 -3.471 -2.062 1.00 0.00 O ATOM 102 CB THR A 7 11.587 -3.830 -1.583 1.00 0.00 C ATOM 103 OG1 THR A 7 12.227 -5.046 -1.970 1.00 0.00 O ATOM 104 CG2 THR A 7 12.607 -3.213 -0.629 1.00 0.00 C ATOM 0 H THR A 7 11.487 -6.042 -0.497 1.00 0.00 H new ATOM 0 HA THR A 7 10.048 -3.526 -0.103 1.00 0.00 H new ATOM 0 HB THR A 7 11.311 -3.132 -2.373 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.052 -4.841 -2.458 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.490 -2.905 -1.189 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.168 -2.344 -0.139 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.893 -3.948 0.123 1.00 0.00 H new ATOM 112 N LEU A 8 8.942 -5.633 -2.268 1.00 0.00 N ATOM 113 CA LEU A 8 7.806 -5.939 -3.208 1.00 0.00 C ATOM 114 C LEU A 8 7.705 -5.167 -4.539 1.00 0.00 C ATOM 115 O LEU A 8 7.657 -3.953 -4.542 1.00 0.00 O ATOM 116 CB LEU A 8 6.435 -5.731 -2.445 1.00 0.00 C ATOM 117 CG LEU A 8 6.002 -6.902 -1.555 1.00 0.00 C ATOM 118 CD1 LEU A 8 5.933 -8.195 -2.364 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.903 -7.038 -0.358 1.00 0.00 C ATOM 0 H LEU A 8 9.530 -6.436 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 8 8.024 -6.964 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.512 -4.835 -1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.652 -5.545 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 8 5.001 -6.694 -1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.624 -9.014 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.211 -8.080 -3.172 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.915 -8.415 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.571 -7.877 0.254 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.926 -7.214 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.866 -6.122 0.231 1.00 0.00 H new ATOM 131 N CYS A 9 7.666 -5.844 -5.666 1.00 0.00 N ATOM 132 CA CYS A 9 7.546 -5.081 -6.964 1.00 0.00 C ATOM 133 C CYS A 9 6.692 -5.782 -8.046 1.00 0.00 C ATOM 134 O CYS A 9 6.607 -6.987 -8.132 1.00 0.00 O ATOM 135 CB CYS A 9 8.912 -4.813 -7.622 1.00 0.00 C ATOM 136 SG CYS A 9 8.729 -3.786 -9.106 1.00 0.00 S ATOM 0 H CYS A 9 7.710 -6.860 -5.749 1.00 0.00 H new ATOM 0 HA CYS A 9 7.059 -4.158 -6.649 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.571 -4.316 -6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.384 -5.759 -7.886 1.00 0.00 H new ATOM 141 N GLY A 10 6.052 -4.963 -8.841 1.00 0.00 N ATOM 142 CA GLY A 10 5.176 -5.445 -9.966 1.00 0.00 C ATOM 143 C GLY A 10 4.048 -6.396 -9.557 1.00 0.00 C ATOM 144 O GLY A 10 3.500 -6.270 -8.483 1.00 0.00 O ATOM 0 H GLY A 10 6.099 -3.947 -8.758 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.737 -4.578 -10.459 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.803 -5.947 -10.703 1.00 0.00 H new ATOM 148 N GLY A 11 3.734 -7.322 -10.435 1.00 0.00 N ATOM 149 CA GLY A 11 2.643 -8.325 -10.165 1.00 0.00 C ATOM 150 C GLY A 11 2.742 -8.835 -8.729 1.00 0.00 C ATOM 151 O GLY A 11 1.780 -8.807 -7.986 1.00 0.00 O ATOM 0 H GLY A 11 4.192 -7.429 -11.340 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.668 -7.866 -10.330 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.725 -9.159 -10.862 1.00 0.00 H new ATOM 155 N GLU A 12 3.933 -9.278 -8.414 1.00 0.00 N ATOM 156 CA GLU A 12 4.253 -9.815 -7.055 1.00 0.00 C ATOM 157 C GLU A 12 3.693 -8.807 -6.055 1.00 0.00 C ATOM 158 O GLU A 12 2.838 -9.097 -5.239 1.00 0.00 O ATOM 159 CB GLU A 12 5.783 -9.929 -6.967 1.00 0.00 C ATOM 160 CG GLU A 12 6.284 -10.079 -5.515 1.00 0.00 C ATOM 161 CD GLU A 12 7.790 -9.779 -5.547 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.508 -10.689 -5.925 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.122 -8.647 -5.204 1.00 0.00 O ATOM 0 H GLU A 12 4.720 -9.290 -9.062 1.00 0.00 H new ATOM 0 HA GLU A 12 3.823 -10.796 -6.852 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.114 -10.787 -7.552 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.236 -9.044 -7.414 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.764 -9.389 -4.851 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.096 -11.085 -5.140 1.00 0.00 H new ATOM 170 N LEU A 13 4.209 -7.618 -6.173 1.00 0.00 N ATOM 171 CA LEU A 13 3.748 -6.550 -5.266 1.00 0.00 C ATOM 172 C LEU A 13 2.236 -6.368 -5.374 1.00 0.00 C ATOM 173 O LEU A 13 1.625 -6.084 -4.373 1.00 0.00 O ATOM 174 CB LEU A 13 4.556 -5.288 -5.628 1.00 0.00 C ATOM 175 CG LEU A 13 3.790 -3.987 -5.459 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.751 -2.902 -5.018 1.00 0.00 C ATOM 177 CD2 LEU A 13 3.274 -3.670 -6.841 1.00 0.00 C ATOM 0 H LEU A 13 4.921 -7.347 -6.851 1.00 0.00 H new ATOM 0 HA LEU A 13 3.923 -6.793 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.451 -5.253 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.889 -5.368 -6.663 1.00 0.00 H new ATOM 0 HG LEU A 13 2.991 -4.057 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.209 -1.964 -4.894 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.209 -3.185 -4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.528 -2.775 -5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.705 -2.741 -6.813 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.114 -3.561 -7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.629 -4.480 -7.183 1.00 0.00 H new ATOM 189 N VAL A 14 1.608 -6.522 -6.507 1.00 0.00 N ATOM 190 CA VAL A 14 0.117 -6.321 -6.487 1.00 0.00 C ATOM 191 C VAL A 14 -0.451 -7.305 -5.433 1.00 0.00 C ATOM 192 O VAL A 14 -1.441 -7.030 -4.775 1.00 0.00 O ATOM 193 CB VAL A 14 -0.483 -6.628 -7.887 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.008 -6.336 -7.857 1.00 0.00 C ATOM 195 CG2 VAL A 14 0.171 -5.704 -8.943 1.00 0.00 C ATOM 0 H VAL A 14 2.027 -6.765 -7.405 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.137 -5.291 -6.237 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.299 -7.672 -8.140 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.438 -6.549 -8.836 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.484 -6.966 -7.106 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.173 -5.288 -7.608 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.250 -5.919 -9.925 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.023 -4.663 -8.685 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.247 -5.879 -8.963 1.00 0.00 H new ATOM 205 N ASP A 15 0.223 -8.419 -5.311 1.00 0.00 N ATOM 206 CA ASP A 15 -0.198 -9.463 -4.337 1.00 0.00 C ATOM 207 C ASP A 15 0.048 -8.946 -2.907 1.00 0.00 C ATOM 208 O ASP A 15 -0.654 -9.318 -1.986 1.00 0.00 O ATOM 209 CB ASP A 15 0.620 -10.764 -4.577 1.00 0.00 C ATOM 210 CG ASP A 15 -0.321 -11.961 -4.413 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.803 -12.155 -3.308 1.00 0.00 O ATOM 212 OD2 ASP A 15 -0.537 -12.640 -5.405 1.00 0.00 O ATOM 0 H ASP A 15 1.056 -8.650 -5.852 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.258 -9.682 -4.468 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.057 -10.759 -5.575 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.445 -10.830 -3.868 1.00 0.00 H new ATOM 217 N THR A 16 1.029 -8.088 -2.742 1.00 0.00 N ATOM 218 CA THR A 16 1.335 -7.536 -1.378 1.00 0.00 C ATOM 219 C THR A 16 0.018 -7.091 -0.736 1.00 0.00 C ATOM 220 O THR A 16 -0.307 -7.340 0.411 1.00 0.00 O ATOM 221 CB THR A 16 2.324 -6.335 -1.510 1.00 0.00 C ATOM 222 OG1 THR A 16 2.663 -6.115 -0.153 1.00 0.00 O ATOM 223 CG2 THR A 16 1.689 -4.971 -1.834 1.00 0.00 C ATOM 0 H THR A 16 1.631 -7.746 -3.491 1.00 0.00 H new ATOM 0 HA THR A 16 1.806 -8.294 -0.751 1.00 0.00 H new ATOM 0 HB THR A 16 3.062 -6.584 -2.272 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.369 -6.879 0.386 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.470 -4.213 -1.902 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.160 -5.033 -2.785 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.987 -4.700 -1.045 1.00 0.00 H new ATOM 231 N LEU A 17 -0.745 -6.417 -1.545 1.00 0.00 N ATOM 232 CA LEU A 17 -2.050 -5.924 -1.078 1.00 0.00 C ATOM 233 C LEU A 17 -2.977 -7.135 -1.047 1.00 0.00 C ATOM 234 O LEU A 17 -3.624 -7.370 -0.058 1.00 0.00 O ATOM 235 CB LEU A 17 -2.556 -4.929 -2.048 1.00 0.00 C ATOM 236 CG LEU A 17 -1.530 -3.814 -2.309 1.00 0.00 C ATOM 237 CD1 LEU A 17 -2.020 -2.967 -3.430 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.405 -2.890 -1.106 1.00 0.00 C ATOM 0 H LEU A 17 -0.514 -6.189 -2.512 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.985 -5.454 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.798 -5.427 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.481 -4.491 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.572 -4.287 -2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.301 -2.171 -3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.137 -3.579 -4.324 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.982 -2.529 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.673 -2.112 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.372 -2.431 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.081 -3.464 -0.238 1.00 0.00 H new ATOM 250 N GLN A 18 -3.022 -7.898 -2.108 1.00 0.00 N ATOM 251 CA GLN A 18 -3.929 -9.089 -2.109 1.00 0.00 C ATOM 252 C GLN A 18 -3.784 -9.913 -0.822 1.00 0.00 C ATOM 253 O GLN A 18 -4.723 -10.582 -0.439 1.00 0.00 O ATOM 254 CB GLN A 18 -3.598 -9.949 -3.346 1.00 0.00 C ATOM 255 CG GLN A 18 -4.677 -11.034 -3.598 1.00 0.00 C ATOM 256 CD GLN A 18 -4.295 -11.826 -4.854 1.00 0.00 C ATOM 257 OE1 GLN A 18 -3.169 -12.469 -4.877 1.00 0.00 O flip ATOM 258 NE2 GLN A 18 -5.014 -11.869 -5.831 1.00 0.00 N flip ATOM 0 H GLN A 18 -2.481 -7.754 -2.961 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.964 -8.751 -2.151 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.516 -9.307 -4.223 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.628 -10.426 -3.208 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.750 -11.701 -2.739 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.655 -10.571 -3.726 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.904 -11.370 -5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.729 -12.404 -6.651 1.00 0.00 H new ATOM 267 N PHE A 19 -2.633 -9.861 -0.202 1.00 0.00 N ATOM 268 CA PHE A 19 -2.472 -10.640 1.054 1.00 0.00 C ATOM 269 C PHE A 19 -2.683 -9.673 2.235 1.00 0.00 C ATOM 270 O PHE A 19 -3.335 -10.067 3.184 1.00 0.00 O ATOM 271 CB PHE A 19 -1.044 -11.301 1.105 1.00 0.00 C ATOM 272 CG PHE A 19 0.038 -10.428 1.766 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.014 -10.206 3.131 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.042 -9.858 1.021 1.00 0.00 C ATOM 275 CE1 PHE A 19 0.970 -9.429 3.739 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.007 -9.076 1.631 1.00 0.00 C ATOM 277 CZ PHE A 19 1.969 -8.866 2.987 1.00 0.00 C ATOM 0 H PHE A 19 -1.819 -9.326 -0.504 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.202 -11.448 1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.113 -12.245 1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.731 -11.539 0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.768 -10.650 3.728 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.078 -10.021 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.935 -9.262 4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.792 -8.630 1.039 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.725 -8.258 3.461 1.00 0.00 H new ATOM 287 N VAL A 20 -2.165 -8.458 2.208 1.00 0.00 N ATOM 288 CA VAL A 20 -2.401 -7.572 3.370 1.00 0.00 C ATOM 289 C VAL A 20 -3.699 -6.773 3.155 1.00 0.00 C ATOM 290 O VAL A 20 -4.534 -6.703 4.034 1.00 0.00 O ATOM 291 CB VAL A 20 -1.107 -6.734 3.477 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.143 -5.368 2.799 1.00 0.00 C ATOM 293 CG2 VAL A 20 -0.774 -6.624 4.922 1.00 0.00 C ATOM 0 H VAL A 20 -1.608 -8.064 1.450 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.571 -8.084 4.317 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.330 -7.255 2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.184 -4.868 2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.336 -5.495 1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.935 -4.763 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.137 -6.037 5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.593 -6.134 5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.621 -7.620 5.337 1.00 0.00 H new ATOM 303 N CYS A 21 -3.845 -6.181 1.999 1.00 0.00 N ATOM 304 CA CYS A 21 -5.080 -5.396 1.685 1.00 0.00 C ATOM 305 C CYS A 21 -6.158 -6.268 1.030 1.00 0.00 C ATOM 306 O CYS A 21 -7.151 -5.800 0.500 1.00 0.00 O ATOM 307 CB CYS A 21 -4.694 -4.246 0.788 1.00 0.00 C ATOM 308 SG CYS A 21 -4.396 -2.731 1.732 1.00 0.00 S ATOM 0 H CYS A 21 -3.154 -6.207 1.249 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.512 -5.018 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.797 -4.507 0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.486 -4.071 0.060 1.00 0.00 H new ATOM 313 N GLY A 22 -5.911 -7.542 1.085 1.00 0.00 N ATOM 314 CA GLY A 22 -6.856 -8.540 0.507 1.00 0.00 C ATOM 315 C GLY A 22 -8.064 -8.686 1.424 1.00 0.00 C ATOM 316 O GLY A 22 -8.239 -7.914 2.344 1.00 0.00 O ATOM 0 H GLY A 22 -5.078 -7.945 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.176 -8.222 -0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.358 -9.502 0.388 1.00 0.00 H new ATOM 320 N ASP A 23 -8.872 -9.676 1.138 1.00 0.00 N ATOM 321 CA ASP A 23 -10.116 -9.976 1.933 1.00 0.00 C ATOM 322 C ASP A 23 -11.001 -8.720 2.134 1.00 0.00 C ATOM 323 O ASP A 23 -11.879 -8.642 2.968 1.00 0.00 O ATOM 324 CB ASP A 23 -9.658 -10.583 3.290 1.00 0.00 C ATOM 325 CG ASP A 23 -10.827 -11.315 3.967 1.00 0.00 C ATOM 326 OD1 ASP A 23 -11.347 -12.207 3.315 1.00 0.00 O ATOM 327 OD2 ASP A 23 -11.129 -10.950 5.091 1.00 0.00 O ATOM 0 H ASP A 23 -8.719 -10.315 0.358 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.743 -10.684 1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.832 -11.275 3.126 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.287 -9.793 3.943 1.00 0.00 H new ATOM 332 N ARG A 24 -10.727 -7.734 1.324 1.00 0.00 N ATOM 333 CA ARG A 24 -11.465 -6.439 1.346 1.00 0.00 C ATOM 334 C ARG A 24 -11.046 -5.697 0.073 1.00 0.00 C ATOM 335 O ARG A 24 -11.815 -4.946 -0.491 1.00 0.00 O ATOM 336 CB ARG A 24 -11.100 -5.636 2.644 1.00 0.00 C ATOM 337 CG ARG A 24 -9.619 -5.190 2.743 1.00 0.00 C ATOM 338 CD ARG A 24 -9.468 -3.656 2.530 1.00 0.00 C ATOM 339 NE ARG A 24 -9.934 -2.831 3.722 1.00 0.00 N ATOM 340 CZ ARG A 24 -10.922 -3.224 4.477 1.00 0.00 C ATOM 341 NH1 ARG A 24 -12.140 -2.917 4.143 1.00 0.00 N ATOM 342 NH2 ARG A 24 -10.647 -3.917 5.541 1.00 0.00 N ATOM 0 H ARG A 24 -9.991 -7.776 0.619 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.546 -6.576 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.735 -4.751 2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.338 -6.251 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.221 -5.463 3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.028 -5.722 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.422 -3.426 2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.038 -3.361 1.649 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.463 -1.952 3.935 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.316 -2.374 3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.920 -3.219 4.726 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.678 -4.141 5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.400 -4.237 6.150 1.00 0.00 H new ATOM 356 N GLY A 25 -9.825 -5.911 -0.350 1.00 0.00 N ATOM 357 CA GLY A 25 -9.337 -5.247 -1.595 1.00 0.00 C ATOM 358 C GLY A 25 -8.549 -3.960 -1.386 1.00 0.00 C ATOM 359 O GLY A 25 -8.471 -3.428 -0.296 1.00 0.00 O ATOM 0 H GLY A 25 -9.147 -6.516 0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.710 -5.952 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.196 -5.028 -2.230 1.00 0.00 H new ATOM 363 N PHE A 26 -7.989 -3.499 -2.472 1.00 0.00 N ATOM 364 CA PHE A 26 -7.173 -2.253 -2.478 1.00 0.00 C ATOM 365 C PHE A 26 -7.502 -1.369 -3.666 1.00 0.00 C ATOM 366 O PHE A 26 -8.158 -1.775 -4.603 1.00 0.00 O ATOM 367 CB PHE A 26 -5.662 -2.604 -2.499 1.00 0.00 C ATOM 368 CG PHE A 26 -5.404 -3.863 -3.295 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.756 -5.068 -2.745 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.832 -3.820 -4.540 1.00 0.00 C ATOM 371 CE1 PHE A 26 -5.548 -6.227 -3.422 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.617 -4.982 -5.227 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.974 -6.197 -4.674 1.00 0.00 C ATOM 0 H PHE A 26 -8.067 -3.950 -3.383 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.413 -1.702 -1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.100 -1.776 -2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.302 -2.736 -1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.204 -5.096 -1.763 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.552 -2.872 -4.976 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.832 -7.170 -2.980 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.166 -4.950 -6.208 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.805 -7.114 -5.218 1.00 0.00 H new ATOM 383 N TYR A 27 -7.003 -0.170 -3.545 1.00 0.00 N ATOM 384 CA TYR A 27 -7.205 0.868 -4.603 1.00 0.00 C ATOM 385 C TYR A 27 -6.019 1.063 -5.531 1.00 0.00 C ATOM 386 O TYR A 27 -6.141 1.801 -6.486 1.00 0.00 O ATOM 387 CB TYR A 27 -7.508 2.261 -3.963 1.00 0.00 C ATOM 388 CG TYR A 27 -8.915 2.441 -3.361 1.00 0.00 C ATOM 389 CD1 TYR A 27 -10.037 2.386 -4.164 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.084 2.685 -2.011 1.00 0.00 C ATOM 391 CE1 TYR A 27 -11.299 2.573 -3.630 1.00 0.00 C ATOM 392 CE2 TYR A 27 -10.343 2.872 -1.480 1.00 0.00 C ATOM 393 CZ TYR A 27 -11.458 2.816 -2.285 1.00 0.00 C ATOM 394 OH TYR A 27 -12.709 3.002 -1.741 1.00 0.00 O ATOM 0 H TYR A 27 -6.454 0.142 -2.744 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.042 0.490 -5.189 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.774 2.445 -3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.360 3.027 -4.724 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.928 2.195 -5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.220 2.730 -1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.166 2.528 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.455 3.064 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.882 2.306 -1.074 1.00 0.00 H new ATOM 635 N ILE A 42 0.890 2.604 -5.208 1.00 0.00 N ATOM 636 CA ILE A 42 1.666 1.356 -5.047 1.00 0.00 C ATOM 637 C ILE A 42 2.832 1.333 -6.071 1.00 0.00 C ATOM 638 O ILE A 42 3.049 2.264 -6.823 1.00 0.00 O ATOM 639 CB ILE A 42 0.589 0.265 -5.233 1.00 0.00 C ATOM 640 CG1 ILE A 42 -0.313 0.237 -3.989 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.136 -1.103 -5.546 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.450 -0.347 -2.821 1.00 0.00 C ATOM 0 HA ILE A 42 2.172 1.224 -4.091 1.00 0.00 H new ATOM 0 HB ILE A 42 0.010 0.534 -6.116 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.649 1.246 -3.749 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.205 -0.358 -4.187 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.312 -1.807 -5.661 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.710 -1.062 -6.472 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.783 -1.431 -4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.192 -0.366 -1.940 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.764 -1.362 -3.063 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.328 0.266 -2.617 1.00 0.00 H new ATOM 654 N VAL A 43 3.550 0.247 -6.103 1.00 0.00 N ATOM 655 CA VAL A 43 4.704 0.056 -7.001 1.00 0.00 C ATOM 656 C VAL A 43 5.746 1.150 -6.773 1.00 0.00 C ATOM 657 O VAL A 43 6.699 0.874 -6.079 1.00 0.00 O ATOM 658 CB VAL A 43 4.250 0.056 -8.499 1.00 0.00 C ATOM 659 CG1 VAL A 43 4.911 -1.163 -9.077 1.00 0.00 C ATOM 660 CG2 VAL A 43 2.743 -0.124 -8.709 1.00 0.00 C ATOM 0 H VAL A 43 3.365 -0.557 -5.504 1.00 0.00 H new ATOM 0 HA VAL A 43 5.151 -0.912 -6.773 1.00 0.00 H new ATOM 0 HB VAL A 43 4.512 1.014 -8.948 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.652 -1.252 -10.132 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.993 -1.073 -8.975 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.569 -2.050 -8.544 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.520 -0.111 -9.776 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.428 -1.077 -8.284 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.208 0.688 -8.217 1.00 0.00 H new ATOM 670 N GLU A 44 5.611 2.338 -7.286 1.00 0.00 N ATOM 671 CA GLU A 44 6.687 3.335 -7.012 1.00 0.00 C ATOM 672 C GLU A 44 7.002 3.490 -5.519 1.00 0.00 C ATOM 673 O GLU A 44 8.154 3.535 -5.124 1.00 0.00 O ATOM 674 CB GLU A 44 6.259 4.677 -7.636 1.00 0.00 C ATOM 675 CG GLU A 44 6.823 4.676 -9.058 1.00 0.00 C ATOM 676 CD GLU A 44 6.199 5.777 -9.891 1.00 0.00 C ATOM 677 OE1 GLU A 44 6.421 6.938 -9.587 1.00 0.00 O ATOM 678 OE2 GLU A 44 5.527 5.422 -10.837 1.00 0.00 O ATOM 0 H GLU A 44 4.833 2.658 -7.863 1.00 0.00 H new ATOM 0 HA GLU A 44 7.614 2.980 -7.462 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.173 4.775 -7.646 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.649 5.517 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.904 4.809 -9.024 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.635 3.710 -9.527 1.00 0.00 H new ATOM 685 N GLU A 45 6.000 3.552 -4.695 1.00 0.00 N ATOM 686 CA GLU A 45 6.344 3.705 -3.269 1.00 0.00 C ATOM 687 C GLU A 45 7.059 2.423 -2.771 1.00 0.00 C ATOM 688 O GLU A 45 8.025 2.497 -2.041 1.00 0.00 O ATOM 689 CB GLU A 45 5.044 3.965 -2.538 1.00 0.00 C ATOM 690 CG GLU A 45 4.518 2.692 -1.938 1.00 0.00 C ATOM 691 CD GLU A 45 3.133 2.936 -1.420 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.971 3.901 -0.683 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.318 2.133 -1.810 1.00 0.00 O ATOM 0 H GLU A 45 5.009 3.506 -4.932 1.00 0.00 H new ATOM 0 HA GLU A 45 7.031 4.532 -3.092 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.202 4.706 -1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.309 4.381 -3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.507 1.899 -2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.169 2.359 -1.130 1.00 0.00 H new ATOM 700 N CYS A 46 6.577 1.273 -3.177 1.00 0.00 N ATOM 701 CA CYS A 46 7.221 0.027 -2.715 1.00 0.00 C ATOM 702 C CYS A 46 8.288 -0.385 -3.699 1.00 0.00 C ATOM 703 O CYS A 46 9.452 -0.200 -3.415 1.00 0.00 O ATOM 704 CB CYS A 46 6.105 -1.047 -2.539 1.00 0.00 C ATOM 705 SG CYS A 46 6.094 -1.947 -0.969 1.00 0.00 S ATOM 0 H CYS A 46 5.777 1.154 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 46 7.722 0.160 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.138 -0.558 -2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.198 -1.772 -3.348 1.00 0.00 H new ATOM 710 N CYS A 47 7.860 -0.906 -4.829 1.00 0.00 N ATOM 711 CA CYS A 47 8.807 -1.370 -5.895 1.00 0.00 C ATOM 712 C CYS A 47 10.054 -0.467 -5.908 1.00 0.00 C ATOM 713 O CYS A 47 11.169 -0.942 -5.979 1.00 0.00 O ATOM 714 CB CYS A 47 8.215 -1.300 -7.328 1.00 0.00 C ATOM 715 SG CYS A 47 9.340 -1.925 -8.608 1.00 0.00 S ATOM 0 H CYS A 47 6.874 -1.031 -5.060 1.00 0.00 H new ATOM 0 HA CYS A 47 9.031 -2.409 -5.651 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.289 -1.874 -7.358 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.957 -0.266 -7.556 1.00 0.00 H new ATOM 720 N PHE A 48 9.817 0.828 -5.841 1.00 0.00 N ATOM 721 CA PHE A 48 10.912 1.809 -5.843 1.00 0.00 C ATOM 722 C PHE A 48 11.384 2.278 -4.434 1.00 0.00 C ATOM 723 O PHE A 48 12.584 2.457 -4.304 1.00 0.00 O ATOM 724 CB PHE A 48 10.393 2.957 -6.695 1.00 0.00 C ATOM 725 CG PHE A 48 10.803 2.953 -8.176 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.918 1.774 -8.891 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.044 4.153 -8.819 1.00 0.00 C ATOM 728 CE1 PHE A 48 11.265 1.797 -10.225 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.392 4.179 -10.153 1.00 0.00 C ATOM 730 CZ PHE A 48 11.505 2.999 -10.862 1.00 0.00 C ATOM 0 H PHE A 48 8.884 1.236 -5.784 1.00 0.00 H new ATOM 0 HA PHE A 48 11.820 1.358 -6.244 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.304 2.955 -6.643 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.732 3.892 -6.250 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.735 0.829 -8.401 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.959 5.080 -8.271 1.00 0.00 H new ATOM 0 HE1 PHE A 48 11.350 0.871 -10.775 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.576 5.123 -10.644 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.779 3.016 -11.907 1.00 0.00 H new ATOM 740 N ARG A 49 10.562 2.494 -3.416 1.00 0.00 N ATOM 741 CA ARG A 49 11.228 2.947 -2.126 1.00 0.00 C ATOM 742 C ARG A 49 11.601 1.742 -1.220 1.00 0.00 C ATOM 743 O ARG A 49 12.032 0.717 -1.710 1.00 0.00 O ATOM 744 CB ARG A 49 10.273 3.953 -1.370 1.00 0.00 C ATOM 745 CG ARG A 49 9.568 4.903 -2.385 1.00 0.00 C ATOM 746 CD ARG A 49 10.552 5.712 -3.229 1.00 0.00 C ATOM 747 NE ARG A 49 11.261 6.678 -2.339 1.00 0.00 N ATOM 748 CZ ARG A 49 12.468 7.053 -2.633 1.00 0.00 C ATOM 749 NH1 ARG A 49 12.605 7.911 -3.598 1.00 0.00 N ATOM 750 NH2 ARG A 49 13.451 6.551 -1.949 1.00 0.00 N ATOM 0 H ARG A 49 9.547 2.389 -3.409 1.00 0.00 H new ATOM 0 HA ARG A 49 12.160 3.455 -2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.526 3.398 -0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.847 4.539 -0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.932 4.313 -3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 49 8.916 5.587 -1.841 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.268 5.049 -3.714 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.024 6.244 -4.020 1.00 0.00 H new ATOM 0 HE ARG A 49 10.800 7.041 -1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.783 8.261 -4.090 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.535 8.235 -3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.264 5.881 -1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.411 6.827 -2.157 1.00 0.00 H new ATOM 764 N SER A 50 11.453 1.888 0.075 1.00 0.00 N ATOM 765 CA SER A 50 11.789 0.763 1.016 1.00 0.00 C ATOM 766 C SER A 50 10.496 -0.028 1.165 1.00 0.00 C ATOM 767 O SER A 50 10.403 -1.127 0.666 1.00 0.00 O ATOM 768 CB SER A 50 12.244 1.313 2.397 1.00 0.00 C ATOM 769 OG SER A 50 12.627 0.138 3.103 1.00 0.00 O ATOM 0 H SER A 50 11.114 2.738 0.525 1.00 0.00 H new ATOM 0 HA SER A 50 12.608 0.152 0.637 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.074 2.013 2.299 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.439 1.844 2.905 1.00 0.00 H new ATOM 0 HG SER A 50 12.936 0.382 4.000 1.00 0.00 H new ATOM 775 N CYS A 51 9.532 0.553 1.847 1.00 0.00 N ATOM 776 CA CYS A 51 8.195 -0.090 2.075 1.00 0.00 C ATOM 777 C CYS A 51 8.279 -1.553 2.559 1.00 0.00 C ATOM 778 O CYS A 51 8.197 -2.455 1.756 1.00 0.00 O ATOM 779 CB CYS A 51 7.451 0.051 0.726 1.00 0.00 C ATOM 780 SG CYS A 51 5.766 -0.553 0.461 1.00 0.00 S ATOM 0 H CYS A 51 9.622 1.478 2.268 1.00 0.00 H new ATOM 0 HA CYS A 51 7.663 0.401 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.439 1.115 0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.075 -0.435 -0.024 1.00 0.00 H new ATOM 785 N ASP A 52 8.437 -1.760 3.844 1.00 0.00 N ATOM 786 CA ASP A 52 8.519 -3.166 4.370 1.00 0.00 C ATOM 787 C ASP A 52 7.132 -3.791 4.112 1.00 0.00 C ATOM 788 O ASP A 52 6.990 -4.704 3.324 1.00 0.00 O ATOM 789 CB ASP A 52 8.846 -3.139 5.903 1.00 0.00 C ATOM 790 CG ASP A 52 9.737 -1.945 6.264 1.00 0.00 C ATOM 791 OD1 ASP A 52 9.115 -0.911 6.447 1.00 0.00 O ATOM 792 OD2 ASP A 52 10.938 -2.111 6.343 1.00 0.00 O ATOM 0 H ASP A 52 8.513 -1.026 4.548 1.00 0.00 H new ATOM 0 HA ASP A 52 9.305 -3.744 3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.919 -3.088 6.474 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.345 -4.066 6.187 1.00 0.00 H new ATOM 797 N LEU A 53 6.132 -3.272 4.791 1.00 0.00 N ATOM 798 CA LEU A 53 4.727 -3.787 4.618 1.00 0.00 C ATOM 799 C LEU A 53 3.662 -2.764 5.043 1.00 0.00 C ATOM 800 O LEU A 53 2.734 -2.490 4.304 1.00 0.00 O ATOM 801 CB LEU A 53 4.468 -5.100 5.443 1.00 0.00 C ATOM 802 CG LEU A 53 2.995 -5.643 5.150 1.00 0.00 C ATOM 803 CD1 LEU A 53 2.706 -5.731 3.634 1.00 0.00 C ATOM 804 CD2 LEU A 53 2.759 -7.040 5.738 1.00 0.00 C ATOM 0 H LEU A 53 6.227 -2.510 5.462 1.00 0.00 H new ATOM 0 HA LEU A 53 4.640 -3.988 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.204 -5.858 5.177 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.586 -4.900 6.508 1.00 0.00 H new ATOM 0 HG LEU A 53 2.328 -4.923 5.625 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.694 -6.105 3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.800 -4.741 3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.420 -6.409 3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.743 -7.363 5.511 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.469 -7.743 5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.897 -7.008 6.819 1.00 0.00 H new ATOM 816 N ALA A 54 3.839 -2.240 6.231 1.00 0.00 N ATOM 817 CA ALA A 54 2.903 -1.220 6.829 1.00 0.00 C ATOM 818 C ALA A 54 2.208 -0.308 5.810 1.00 0.00 C ATOM 819 O ALA A 54 1.063 0.067 5.962 1.00 0.00 O ATOM 820 CB ALA A 54 3.705 -0.356 7.824 1.00 0.00 C ATOM 0 H ALA A 54 4.622 -2.483 6.838 1.00 0.00 H new ATOM 0 HA ALA A 54 2.102 -1.777 7.314 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.048 0.390 8.270 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.117 -0.992 8.608 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.518 0.145 7.298 1.00 0.00 H new ATOM 826 N LEU A 55 2.925 0.045 4.782 1.00 0.00 N ATOM 827 CA LEU A 55 2.393 0.908 3.726 1.00 0.00 C ATOM 828 C LEU A 55 1.311 0.166 2.934 1.00 0.00 C ATOM 829 O LEU A 55 0.208 0.644 2.766 1.00 0.00 O ATOM 830 CB LEU A 55 3.610 1.283 2.889 1.00 0.00 C ATOM 831 CG LEU A 55 4.121 2.696 3.249 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.430 2.951 2.469 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.090 3.766 2.805 1.00 0.00 C ATOM 0 H LEU A 55 3.892 -0.247 4.637 1.00 0.00 H new ATOM 0 HA LEU A 55 1.899 1.805 4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.404 0.554 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.353 1.245 1.831 1.00 0.00 H new ATOM 0 HG LEU A 55 4.277 2.759 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.809 3.945 2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.172 2.203 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.234 2.886 1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.461 4.758 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.942 3.704 1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.141 3.590 3.312 1.00 0.00 H new ATOM 845 N LEU A 56 1.634 -1.000 2.467 1.00 0.00 N ATOM 846 CA LEU A 56 0.637 -1.769 1.682 1.00 0.00 C ATOM 847 C LEU A 56 -0.644 -1.913 2.485 1.00 0.00 C ATOM 848 O LEU A 56 -1.703 -1.824 1.903 1.00 0.00 O ATOM 849 CB LEU A 56 1.229 -3.115 1.369 1.00 0.00 C ATOM 850 CG LEU A 56 2.567 -2.995 0.542 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.573 -1.861 -0.496 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.862 -3.030 1.344 1.00 0.00 C ATOM 0 H LEU A 56 2.539 -1.453 2.593 1.00 0.00 H new ATOM 0 HA LEU A 56 0.394 -1.253 0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.424 -3.650 2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.507 -3.707 0.806 1.00 0.00 H new ATOM 0 HG LEU A 56 2.559 -3.935 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.530 -1.851 -1.018 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.769 -2.021 -1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.425 -0.906 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.712 -2.940 0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.873 -2.202 2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.929 -3.973 1.886 1.00 0.00 H new ATOM 864 N GLU A 57 -0.507 -2.116 3.767 1.00 0.00 N ATOM 865 CA GLU A 57 -1.709 -2.269 4.649 1.00 0.00 C ATOM 866 C GLU A 57 -2.707 -1.116 4.459 1.00 0.00 C ATOM 867 O GLU A 57 -3.906 -1.281 4.593 1.00 0.00 O ATOM 868 CB GLU A 57 -1.239 -2.316 6.118 1.00 0.00 C ATOM 869 CG GLU A 57 -0.230 -3.469 6.267 1.00 0.00 C ATOM 870 CD GLU A 57 0.201 -3.718 7.717 1.00 0.00 C ATOM 871 OE1 GLU A 57 -0.561 -3.463 8.633 1.00 0.00 O ATOM 872 OE2 GLU A 57 1.320 -4.179 7.870 1.00 0.00 O ATOM 0 H GLU A 57 0.390 -2.183 4.248 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.222 -3.192 4.380 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.778 -1.369 6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.089 -2.467 6.784 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.670 -4.381 5.865 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.653 -3.249 5.666 1.00 0.00 H new ATOM 879 N THR A 58 -2.189 0.043 4.160 1.00 0.00 N ATOM 880 CA THR A 58 -3.104 1.201 3.958 1.00 0.00 C ATOM 881 C THR A 58 -3.533 1.352 2.494 1.00 0.00 C ATOM 882 O THR A 58 -4.343 2.220 2.236 1.00 0.00 O ATOM 883 CB THR A 58 -2.390 2.506 4.527 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.013 3.690 4.029 1.00 0.00 O ATOM 885 CG2 THR A 58 -0.919 2.665 4.191 1.00 0.00 C ATOM 0 H THR A 58 -1.194 0.237 4.049 1.00 0.00 H new ATOM 0 HA THR A 58 -4.032 1.034 4.506 1.00 0.00 H new ATOM 0 HB THR A 58 -2.489 2.373 5.604 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.730 3.446 3.407 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.543 3.588 4.631 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.361 1.819 4.591 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.795 2.702 3.109 1.00 0.00 H new ATOM 893 N TYR A 59 -3.044 0.572 1.552 1.00 0.00 N ATOM 894 CA TYR A 59 -3.543 0.810 0.147 1.00 0.00 C ATOM 895 C TYR A 59 -4.832 0.048 -0.188 1.00 0.00 C ATOM 896 O TYR A 59 -5.156 -0.189 -1.342 1.00 0.00 O ATOM 897 CB TYR A 59 -2.397 0.449 -0.817 1.00 0.00 C ATOM 898 CG TYR A 59 -1.539 1.727 -0.894 1.00 0.00 C ATOM 899 CD1 TYR A 59 -0.546 1.958 0.025 1.00 0.00 C ATOM 900 CD2 TYR A 59 -1.769 2.674 -1.871 1.00 0.00 C ATOM 901 CE1 TYR A 59 0.208 3.108 -0.024 1.00 0.00 C ATOM 902 CE2 TYR A 59 -1.016 3.830 -1.923 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.019 4.061 -0.999 1.00 0.00 C ATOM 904 OH TYR A 59 0.740 5.218 -1.059 1.00 0.00 O ATOM 0 H TYR A 59 -2.362 -0.176 1.677 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.820 1.859 0.045 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.817 -0.396 -0.445 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.778 0.167 -1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.354 1.227 0.797 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.546 2.509 -2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.986 3.268 0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -1.210 4.560 -2.695 1.00 0.00 H new ATOM 0 HH TYR A 59 1.639 5.038 -0.712 1.00 0.00 H new ATOM 914 N CYS A 60 -5.525 -0.293 0.867 1.00 0.00 N ATOM 915 CA CYS A 60 -6.802 -1.024 0.849 1.00 0.00 C ATOM 916 C CYS A 60 -7.963 -0.293 0.140 1.00 0.00 C ATOM 917 O CYS A 60 -7.806 0.833 -0.275 1.00 0.00 O ATOM 918 CB CYS A 60 -7.003 -1.272 2.285 1.00 0.00 C ATOM 919 SG CYS A 60 -5.985 -2.593 2.977 1.00 0.00 S ATOM 0 H CYS A 60 -5.216 -0.067 1.812 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.779 -1.933 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.797 -0.351 2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.052 -1.515 2.454 1.00 0.00 H new ATOM 924 N ALA A 61 -9.086 -0.960 0.029 1.00 0.00 N ATOM 925 CA ALA A 61 -10.307 -0.397 -0.642 1.00 0.00 C ATOM 926 C ALA A 61 -11.323 0.323 0.261 1.00 0.00 C ATOM 927 O ALA A 61 -12.336 0.804 -0.209 1.00 0.00 O ATOM 928 CB ALA A 61 -11.005 -1.557 -1.367 1.00 0.00 C ATOM 0 H ALA A 61 -9.213 -1.906 0.388 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.948 0.388 -1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.899 -1.187 -1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.327 -1.986 -2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.285 -2.322 -0.643 1.00 0.00 H new