USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 442 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 10 TYR OH : rot 180:sc= -0.1 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.16 X(o=-1.2,f=-0.86) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.377 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HE2:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 34 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.238) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0358 K(o=-0.036,f=-1.5) USER MOD Single : A 49 SER OG : rot 29:sc= 0.475 USER MOD Single : A 54 SER OG : rot 21:sc= 0.0892 USER MOD Single : A 63 GLN : amide:sc= -0.561 K(o=-0.56,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 77 N GLY A 9 3.774 -4.950 -1.398 1.00 0.00 N ATOM 78 CA GLY A 9 2.473 -4.310 -1.328 1.00 0.00 C ATOM 79 C GLY A 9 2.557 -2.880 -0.832 1.00 0.00 C ATOM 80 O GLY A 9 2.995 -2.630 0.291 1.00 0.00 O ATOM 0 HA2 GLY A 9 2.012 -4.322 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.824 -4.884 -0.666 1.00 0.00 H new ATOM 84 N TYR A 10 2.138 -1.939 -1.671 1.00 0.00 N ATOM 85 CA TYR A 10 2.172 -0.526 -1.313 1.00 0.00 C ATOM 86 C TYR A 10 0.945 0.202 -1.855 1.00 0.00 C ATOM 87 O TYR A 10 0.584 0.051 -3.022 1.00 0.00 O ATOM 88 CB TYR A 10 3.446 0.128 -1.851 1.00 0.00 C ATOM 89 CG TYR A 10 4.608 0.072 -0.885 1.00 0.00 C ATOM 90 CD1 TYR A 10 4.755 1.027 0.113 1.00 0.00 C ATOM 91 CD2 TYR A 10 5.560 -0.937 -0.971 1.00 0.00 C ATOM 92 CE1 TYR A 10 5.816 0.981 0.996 1.00 0.00 C ATOM 93 CE2 TYR A 10 6.623 -0.992 -0.091 1.00 0.00 C ATOM 94 CZ TYR A 10 6.747 -0.031 0.890 1.00 0.00 C ATOM 95 OH TYR A 10 7.805 -0.082 1.769 1.00 0.00 O ATOM 0 H TYR A 10 1.771 -2.129 -2.603 1.00 0.00 H new ATOM 0 HA TYR A 10 2.166 -0.452 -0.226 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.733 -0.364 -2.780 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.235 1.170 -2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.027 1.820 0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.467 -1.691 -1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.916 1.733 1.765 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.353 -1.784 -0.171 1.00 0.00 H new ATOM 0 HH TYR A 10 8.368 -0.856 1.559 1.00 0.00 H new ATOM 105 N VAL A 11 0.309 0.994 -0.998 1.00 0.00 N ATOM 106 CA VAL A 11 -0.876 1.748 -1.389 1.00 0.00 C ATOM 107 C VAL A 11 -0.728 3.225 -1.038 1.00 0.00 C ATOM 108 O VAL A 11 -0.162 3.573 -0.001 1.00 0.00 O ATOM 109 CB VAL A 11 -2.143 1.195 -0.710 1.00 0.00 C ATOM 110 CG1 VAL A 11 -2.421 -0.226 -1.174 1.00 0.00 C ATOM 111 CG2 VAL A 11 -2.004 1.253 0.804 1.00 0.00 C ATOM 0 H VAL A 11 0.595 1.130 -0.028 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.976 1.642 -2.469 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.990 1.818 -0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.320 -0.600 -0.683 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.567 -0.234 -2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.576 -0.864 -0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.908 0.858 1.268 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.147 0.655 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.857 2.287 1.117 1.00 0.00 H new ATOM 121 N ILE A 12 -1.241 4.088 -1.908 1.00 0.00 N ATOM 122 CA ILE A 12 -1.167 5.527 -1.689 1.00 0.00 C ATOM 123 C ILE A 12 -2.529 6.095 -1.303 1.00 0.00 C ATOM 124 O ILE A 12 -3.566 5.499 -1.591 1.00 0.00 O ATOM 125 CB ILE A 12 -0.654 6.262 -2.942 1.00 0.00 C ATOM 126 CG1 ILE A 12 -0.124 7.647 -2.567 1.00 0.00 C ATOM 127 CG2 ILE A 12 -1.761 6.376 -3.980 1.00 0.00 C ATOM 128 CD1 ILE A 12 0.711 8.289 -3.653 1.00 0.00 C ATOM 0 H ILE A 12 -1.712 3.816 -2.771 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.464 5.686 -0.871 1.00 0.00 H new ATOM 0 HB ILE A 12 0.164 5.685 -3.373 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.966 8.299 -2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.475 7.565 -1.660 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.383 6.898 -4.859 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.096 5.379 -4.266 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.598 6.933 -3.560 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.053 9.268 -3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.573 7.658 -3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.109 8.404 -4.555 1.00 0.00 H new ATOM 140 N ALA A 13 -2.517 7.252 -0.649 1.00 0.00 N ATOM 141 CA ALA A 13 -3.751 7.903 -0.227 1.00 0.00 C ATOM 142 C ALA A 13 -4.358 8.720 -1.362 1.00 0.00 C ATOM 143 O ALA A 13 -3.708 9.607 -1.918 1.00 0.00 O ATOM 144 CB ALA A 13 -3.493 8.788 0.984 1.00 0.00 C ATOM 0 H ALA A 13 -1.667 7.757 -0.400 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.466 7.127 0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.423 9.268 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.113 8.180 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.758 9.551 0.727 1.00 0.00 H new ATOM 150 N LEU A 14 -5.605 8.416 -1.703 1.00 0.00 N ATOM 151 CA LEU A 14 -6.300 9.123 -2.774 1.00 0.00 C ATOM 152 C LEU A 14 -6.807 10.478 -2.292 1.00 0.00 C ATOM 153 O LEU A 14 -6.627 11.494 -2.964 1.00 0.00 O ATOM 154 CB LEU A 14 -7.468 8.283 -3.292 1.00 0.00 C ATOM 155 CG LEU A 14 -7.096 6.979 -4.000 1.00 0.00 C ATOM 156 CD1 LEU A 14 -8.295 6.047 -4.066 1.00 0.00 C ATOM 157 CD2 LEU A 14 -6.562 7.264 -5.396 1.00 0.00 C ATOM 0 H LEU A 14 -6.156 7.685 -1.254 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.592 9.289 -3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.118 8.043 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.051 8.894 -3.981 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.311 6.487 -3.426 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.011 5.125 -4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.633 5.817 -3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.102 6.530 -4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.302 6.325 -5.885 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.326 7.778 -5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.675 7.893 -5.325 1.00 0.00 H new ATOM 169 N ARG A 15 -7.440 10.486 -1.124 1.00 0.00 N ATOM 170 CA ARG A 15 -7.973 11.717 -0.551 1.00 0.00 C ATOM 171 C ARG A 15 -7.538 11.872 0.903 1.00 0.00 C ATOM 172 O ARG A 15 -7.182 10.896 1.563 1.00 0.00 O ATOM 173 CB ARG A 15 -9.499 11.728 -0.643 1.00 0.00 C ATOM 174 CG ARG A 15 -10.151 10.466 -0.101 1.00 0.00 C ATOM 175 CD ARG A 15 -11.618 10.696 0.231 1.00 0.00 C ATOM 176 NE ARG A 15 -12.380 11.137 -0.934 1.00 0.00 N ATOM 177 CZ ARG A 15 -12.805 10.316 -1.888 1.00 0.00 C ATOM 178 NH1 ARG A 15 -12.544 9.018 -1.816 1.00 0.00 N ATOM 179 NH2 ARG A 15 -13.494 10.793 -2.917 1.00 0.00 N ATOM 0 H ARG A 15 -7.597 9.654 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.576 12.556 -1.122 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.881 12.589 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -9.791 11.859 -1.685 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.064 9.666 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.622 10.137 0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.051 9.774 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.698 11.443 1.021 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.598 12.130 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.015 8.647 -1.026 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.872 8.390 -2.550 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.698 11.791 -2.976 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.820 10.162 -3.649 1.00 0.00 H new ATOM 193 N SER A 16 -7.570 13.106 1.396 1.00 0.00 N ATOM 194 CA SER A 16 -7.176 13.391 2.771 1.00 0.00 C ATOM 195 C SER A 16 -8.065 12.639 3.757 1.00 0.00 C ATOM 196 O SER A 16 -9.189 12.258 3.431 1.00 0.00 O ATOM 197 CB SER A 16 -7.249 14.894 3.044 1.00 0.00 C ATOM 198 OG SER A 16 -8.532 15.408 2.731 1.00 0.00 O ATOM 0 H SER A 16 -7.865 13.925 0.864 1.00 0.00 H new ATOM 0 HA SER A 16 -6.148 13.055 2.906 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.022 15.088 4.092 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.493 15.411 2.453 1.00 0.00 H new ATOM 0 HG SER A 16 -8.553 16.370 2.916 1.00 0.00 H new ATOM 204 N TYR A 17 -7.552 12.430 4.965 1.00 0.00 N ATOM 205 CA TYR A 17 -8.297 11.722 5.999 1.00 0.00 C ATOM 206 C TYR A 17 -7.981 12.287 7.381 1.00 0.00 C ATOM 207 O TYR A 17 -6.822 12.335 7.794 1.00 0.00 O ATOM 208 CB TYR A 17 -7.972 10.228 5.960 1.00 0.00 C ATOM 209 CG TYR A 17 -9.091 9.351 6.475 1.00 0.00 C ATOM 210 CD1 TYR A 17 -10.178 9.034 5.670 1.00 0.00 C ATOM 211 CD2 TYR A 17 -9.061 8.841 7.767 1.00 0.00 C ATOM 212 CE1 TYR A 17 -11.203 8.233 6.137 1.00 0.00 C ATOM 213 CE2 TYR A 17 -10.081 8.038 8.241 1.00 0.00 C ATOM 214 CZ TYR A 17 -11.149 7.738 7.423 1.00 0.00 C ATOM 215 OH TYR A 17 -12.167 6.940 7.892 1.00 0.00 O ATOM 0 H TYR A 17 -6.624 12.741 5.252 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.360 11.860 5.804 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.740 9.942 4.934 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.076 10.044 6.552 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.223 9.420 4.662 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.227 9.076 8.412 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.041 7.996 5.499 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.041 7.648 9.247 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.975 6.674 8.816 1.00 0.00 H new ATOM 225 N ILE A 18 -9.021 12.712 8.091 1.00 0.00 N ATOM 226 CA ILE A 18 -8.855 13.272 9.427 1.00 0.00 C ATOM 227 C ILE A 18 -9.556 12.412 10.473 1.00 0.00 C ATOM 228 O ILE A 18 -10.755 12.149 10.376 1.00 0.00 O ATOM 229 CB ILE A 18 -9.405 14.708 9.507 1.00 0.00 C ATOM 230 CG1 ILE A 18 -8.721 15.598 8.467 1.00 0.00 C ATOM 231 CG2 ILE A 18 -9.208 15.272 10.907 1.00 0.00 C ATOM 232 CD1 ILE A 18 -7.216 15.649 8.611 1.00 0.00 C ATOM 0 H ILE A 18 -9.987 12.679 7.764 1.00 0.00 H new ATOM 0 HA ILE A 18 -7.785 13.290 9.632 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.473 14.686 9.292 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -8.970 15.235 7.470 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.120 16.609 8.547 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.601 16.288 10.949 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.736 14.648 11.628 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.145 15.285 11.148 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.799 16.298 7.841 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.958 16.040 9.595 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.806 14.645 8.501 1.00 0.00 H new ATOM 244 N THR A 19 -8.800 11.977 11.477 1.00 0.00 N ATOM 245 CA THR A 19 -9.347 11.148 12.543 1.00 0.00 C ATOM 246 C THR A 19 -9.211 11.833 13.897 1.00 0.00 C ATOM 247 O THR A 19 -8.332 12.672 14.094 1.00 0.00 O ATOM 248 CB THR A 19 -8.649 9.776 12.602 1.00 0.00 C ATOM 249 OG1 THR A 19 -7.310 9.928 13.086 1.00 0.00 O ATOM 250 CG2 THR A 19 -8.626 9.121 11.229 1.00 0.00 C ATOM 0 H THR A 19 -7.806 12.186 11.573 1.00 0.00 H new ATOM 0 HA THR A 19 -10.403 11.001 12.318 1.00 0.00 H new ATOM 0 HB THR A 19 -9.211 9.136 13.283 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.874 9.051 13.122 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.128 8.154 11.296 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.648 8.980 10.876 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.086 9.760 10.530 1.00 0.00 H new ATOM 258 N ASP A 20 -10.086 11.470 14.829 1.00 0.00 N ATOM 259 CA ASP A 20 -10.062 12.049 16.167 1.00 0.00 C ATOM 260 C ASP A 20 -9.779 10.979 17.217 1.00 0.00 C ATOM 261 O ASP A 20 -10.192 11.102 18.370 1.00 0.00 O ATOM 262 CB ASP A 20 -11.392 12.740 16.471 1.00 0.00 C ATOM 263 CG ASP A 20 -12.583 11.830 16.242 1.00 0.00 C ATOM 264 OD1 ASP A 20 -12.692 11.261 15.135 1.00 0.00 O ATOM 265 OD2 ASP A 20 -13.405 11.685 17.171 1.00 0.00 O ATOM 0 H ASP A 20 -10.820 10.778 14.682 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.261 12.788 16.202 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -11.393 13.081 17.506 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -11.489 13.626 15.844 1.00 0.00 H new ATOM 270 N ASN A 21 -9.072 9.930 16.810 1.00 0.00 N ATOM 271 CA ASN A 21 -8.736 8.837 17.715 1.00 0.00 C ATOM 272 C ASN A 21 -7.404 8.201 17.329 1.00 0.00 C ATOM 273 O ASN A 21 -7.026 8.192 16.157 1.00 0.00 O ATOM 274 CB ASN A 21 -9.841 7.779 17.705 1.00 0.00 C ATOM 275 CG ASN A 21 -11.223 8.388 17.574 1.00 0.00 C ATOM 276 OD1 ASN A 21 -11.914 8.606 18.570 1.00 0.00 O ATOM 277 ND2 ASN A 21 -11.633 8.666 16.342 1.00 0.00 N ATOM 0 H ASN A 21 -8.721 9.814 15.860 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.645 9.247 18.721 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.672 7.088 16.879 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.790 7.195 18.624 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.554 9.077 16.192 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.027 8.468 15.546 1.00 0.00 H new ATOM 284 N CYS A 22 -6.698 7.671 18.321 1.00 0.00 N ATOM 285 CA CYS A 22 -5.408 7.032 18.085 1.00 0.00 C ATOM 286 C CYS A 22 -5.581 5.718 17.331 1.00 0.00 C ATOM 287 O CYS A 22 -4.800 5.398 16.435 1.00 0.00 O ATOM 288 CB CYS A 22 -4.689 6.782 19.412 1.00 0.00 C ATOM 289 SG CYS A 22 -5.622 5.758 20.575 1.00 0.00 S ATOM 0 H CYS A 22 -6.997 7.671 19.296 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.805 7.703 17.474 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.731 6.303 19.209 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.472 7.741 19.882 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.932 5.601 21.665 1.00 0.00 H new ATOM 295 N SER A 23 -6.608 4.960 17.701 1.00 0.00 N ATOM 296 CA SER A 23 -6.881 3.678 17.063 1.00 0.00 C ATOM 297 C SER A 23 -6.747 3.786 15.547 1.00 0.00 C ATOM 298 O SER A 23 -6.009 3.023 14.921 1.00 0.00 O ATOM 299 CB SER A 23 -8.285 3.191 17.428 1.00 0.00 C ATOM 300 OG SER A 23 -8.359 1.776 17.391 1.00 0.00 O ATOM 0 H SER A 23 -7.265 5.212 18.440 1.00 0.00 H new ATOM 0 HA SER A 23 -6.148 2.957 17.425 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.549 3.546 18.424 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.012 3.615 16.735 1.00 0.00 H new ATOM 0 HG SER A 23 -9.265 1.489 17.630 1.00 0.00 H new ATOM 306 N LEU A 24 -7.464 4.738 14.962 1.00 0.00 N ATOM 307 CA LEU A 24 -7.426 4.948 13.519 1.00 0.00 C ATOM 308 C LEU A 24 -6.110 5.592 13.097 1.00 0.00 C ATOM 309 O LEU A 24 -5.243 5.862 13.929 1.00 0.00 O ATOM 310 CB LEU A 24 -8.600 5.825 13.080 1.00 0.00 C ATOM 311 CG LEU A 24 -9.993 5.322 13.461 1.00 0.00 C ATOM 312 CD1 LEU A 24 -11.039 6.392 13.192 1.00 0.00 C ATOM 313 CD2 LEU A 24 -10.326 4.046 12.702 1.00 0.00 C ATOM 0 H LEU A 24 -8.079 5.378 15.465 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.506 3.976 13.033 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.465 6.819 13.507 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.559 5.936 11.996 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.998 5.098 14.528 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.024 6.016 13.469 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.811 7.280 13.781 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.033 6.648 12.133 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.321 3.703 12.986 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.302 4.243 11.630 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.594 3.276 12.945 1.00 0.00 H new ATOM 325 N LEU A 25 -5.967 5.838 11.799 1.00 0.00 N ATOM 326 CA LEU A 25 -4.757 6.453 11.265 1.00 0.00 C ATOM 327 C LEU A 25 -5.084 7.744 10.521 1.00 0.00 C ATOM 328 O LEU A 25 -6.061 7.811 9.775 1.00 0.00 O ATOM 329 CB LEU A 25 -4.036 5.481 10.330 1.00 0.00 C ATOM 330 CG LEU A 25 -2.963 6.089 9.427 1.00 0.00 C ATOM 331 CD1 LEU A 25 -1.748 6.501 10.244 1.00 0.00 C ATOM 332 CD2 LEU A 25 -2.565 5.106 8.335 1.00 0.00 C ATOM 0 H LEU A 25 -6.674 5.621 11.097 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.103 6.694 12.103 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.574 4.701 10.935 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.781 4.995 9.699 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.376 6.980 8.954 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.995 6.932 9.584 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.044 7.240 10.988 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.333 5.627 10.746 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.800 5.556 7.702 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.171 4.197 8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.438 4.860 7.731 1.00 0.00 H new ATOM 344 N SER A 26 -4.261 8.766 10.728 1.00 0.00 N ATOM 345 CA SER A 26 -4.464 10.055 10.078 1.00 0.00 C ATOM 346 C SER A 26 -3.429 10.278 8.979 1.00 0.00 C ATOM 347 O SER A 26 -2.260 9.923 9.129 1.00 0.00 O ATOM 348 CB SER A 26 -4.385 11.186 11.105 1.00 0.00 C ATOM 349 OG SER A 26 -3.046 11.605 11.301 1.00 0.00 O ATOM 0 H SER A 26 -3.447 8.727 11.341 1.00 0.00 H new ATOM 0 HA SER A 26 -5.455 10.054 9.625 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.988 12.030 10.768 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.807 10.851 12.053 1.00 0.00 H new ATOM 0 HG SER A 26 -3.023 12.329 11.961 1.00 0.00 H new ATOM 355 N PHE A 27 -3.869 10.870 7.873 1.00 0.00 N ATOM 356 CA PHE A 27 -2.983 11.140 6.747 1.00 0.00 C ATOM 357 C PHE A 27 -3.680 12.006 5.702 1.00 0.00 C ATOM 358 O PHE A 27 -4.899 12.180 5.736 1.00 0.00 O ATOM 359 CB PHE A 27 -2.516 9.829 6.111 1.00 0.00 C ATOM 360 CG PHE A 27 -3.625 9.049 5.465 1.00 0.00 C ATOM 361 CD1 PHE A 27 -4.245 9.520 4.319 1.00 0.00 C ATOM 362 CD2 PHE A 27 -4.047 7.844 6.003 1.00 0.00 C ATOM 363 CE1 PHE A 27 -5.266 8.804 3.723 1.00 0.00 C ATOM 364 CE2 PHE A 27 -5.068 7.123 5.412 1.00 0.00 C ATOM 365 CZ PHE A 27 -5.677 7.604 4.269 1.00 0.00 C ATOM 0 H PHE A 27 -4.833 11.172 7.733 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.115 11.682 7.122 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.753 10.048 5.364 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.045 9.211 6.875 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.927 10.457 3.887 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.572 7.463 6.895 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.742 9.183 2.831 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.389 6.186 5.843 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.473 7.042 3.803 1.00 0.00 H new ATOM 375 N HIS A 28 -2.898 12.546 4.772 1.00 0.00 N ATOM 376 CA HIS A 28 -3.440 13.394 3.716 1.00 0.00 C ATOM 377 C HIS A 28 -3.281 12.731 2.352 1.00 0.00 C ATOM 378 O HIS A 28 -2.750 11.625 2.247 1.00 0.00 O ATOM 379 CB HIS A 28 -2.744 14.756 3.719 1.00 0.00 C ATOM 380 CG HIS A 28 -3.393 15.759 4.622 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.403 17.112 4.359 1.00 0.00 N ATOM 382 CD2 HIS A 28 -4.059 15.598 5.790 1.00 0.00 C ATOM 383 CE1 HIS A 28 -4.045 17.741 5.327 1.00 0.00 C ATOM 384 NE2 HIS A 28 -4.454 16.845 6.208 1.00 0.00 N ATOM 0 H HIS A 28 -1.888 12.411 4.728 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.503 13.537 3.909 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.706 14.623 4.024 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.730 15.150 2.703 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.981 17.558 3.544 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.245 14.663 6.298 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.208 18.807 5.388 1.00 0.00 H new ATOM 393 N ARG A 29 -3.744 13.413 1.310 1.00 0.00 N ATOM 394 CA ARG A 29 -3.655 12.889 -0.048 1.00 0.00 C ATOM 395 C ARG A 29 -2.200 12.778 -0.493 1.00 0.00 C ATOM 396 O ARG A 29 -1.386 13.658 -0.216 1.00 0.00 O ATOM 397 CB ARG A 29 -4.429 13.785 -1.016 1.00 0.00 C ATOM 398 CG ARG A 29 -3.737 15.107 -1.307 1.00 0.00 C ATOM 399 CD ARG A 29 -4.741 16.202 -1.632 1.00 0.00 C ATOM 400 NE ARG A 29 -4.167 17.233 -2.492 1.00 0.00 N ATOM 401 CZ ARG A 29 -4.881 18.202 -3.055 1.00 0.00 C ATOM 402 NH1 ARG A 29 -6.189 18.271 -2.849 1.00 0.00 N ATOM 403 NH2 ARG A 29 -4.286 19.104 -3.825 1.00 0.00 N ATOM 0 H ARG A 29 -4.185 14.330 1.380 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.097 11.892 -0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.579 13.249 -1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.417 13.985 -0.602 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.140 15.404 -0.445 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.049 14.983 -2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.610 15.763 -2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.094 16.657 -0.706 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.163 17.208 -2.670 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.649 17.579 -2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.735 19.016 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.280 19.054 -3.985 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.835 19.848 -4.257 1.00 0.00 H new ATOM 417 N GLY A 30 -1.879 11.689 -1.186 1.00 0.00 N ATOM 418 CA GLY A 30 -0.522 11.483 -1.658 1.00 0.00 C ATOM 419 C GLY A 30 0.289 10.605 -0.726 1.00 0.00 C ATOM 420 O GLY A 30 0.935 9.653 -1.164 1.00 0.00 O ATOM 0 H GLY A 30 -2.534 10.946 -1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.550 11.028 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.027 12.448 -1.765 1.00 0.00 H new ATOM 424 N ASP A 31 0.258 10.926 0.563 1.00 0.00 N ATOM 425 CA ASP A 31 0.996 10.159 1.560 1.00 0.00 C ATOM 426 C ASP A 31 0.824 8.661 1.331 1.00 0.00 C ATOM 427 O ASP A 31 -0.297 8.153 1.290 1.00 0.00 O ATOM 428 CB ASP A 31 0.528 10.529 2.968 1.00 0.00 C ATOM 429 CG ASP A 31 1.531 10.134 4.034 1.00 0.00 C ATOM 430 OD1 ASP A 31 2.715 9.936 3.691 1.00 0.00 O ATOM 431 OD2 ASP A 31 1.131 10.023 5.212 1.00 0.00 O ATOM 0 H ASP A 31 -0.270 11.712 0.942 1.00 0.00 H new ATOM 0 HA ASP A 31 2.053 10.404 1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.353 11.604 3.019 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.425 10.040 3.171 1.00 0.00 H new ATOM 436 N LEU A 32 1.941 7.959 1.180 1.00 0.00 N ATOM 437 CA LEU A 32 1.915 6.518 0.954 1.00 0.00 C ATOM 438 C LEU A 32 1.968 5.758 2.275 1.00 0.00 C ATOM 439 O LEU A 32 2.861 5.979 3.094 1.00 0.00 O ATOM 440 CB LEU A 32 3.087 6.100 0.064 1.00 0.00 C ATOM 441 CG LEU A 32 3.416 4.607 0.045 1.00 0.00 C ATOM 442 CD1 LEU A 32 2.550 3.883 -0.975 1.00 0.00 C ATOM 443 CD2 LEU A 32 4.892 4.390 -0.256 1.00 0.00 C ATOM 0 H LEU A 32 2.877 8.364 1.210 1.00 0.00 H new ATOM 0 HA LEU A 32 0.980 6.271 0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.873 6.418 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.975 6.643 0.388 1.00 0.00 H new ATOM 0 HG LEU A 32 3.202 4.194 1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.798 2.822 -0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.499 4.010 -0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.732 4.298 -1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.108 3.322 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.131 4.817 -1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.495 4.875 0.511 1.00 0.00 H new ATOM 455 N ILE A 33 1.009 4.860 2.475 1.00 0.00 N ATOM 456 CA ILE A 33 0.949 4.065 3.695 1.00 0.00 C ATOM 457 C ILE A 33 1.629 2.714 3.504 1.00 0.00 C ATOM 458 O ILE A 33 1.271 1.946 2.611 1.00 0.00 O ATOM 459 CB ILE A 33 -0.505 3.836 4.147 1.00 0.00 C ATOM 460 CG1 ILE A 33 -1.219 5.176 4.342 1.00 0.00 C ATOM 461 CG2 ILE A 33 -0.538 3.021 5.431 1.00 0.00 C ATOM 462 CD1 ILE A 33 -1.850 5.713 3.077 1.00 0.00 C ATOM 0 H ILE A 33 0.263 4.665 1.807 1.00 0.00 H new ATOM 0 HA ILE A 33 1.475 4.629 4.465 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.027 3.277 3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.991 5.060 5.103 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.505 5.907 4.721 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.573 2.867 5.738 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.063 2.055 5.261 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.002 3.556 6.215 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.338 6.664 3.289 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.079 5.861 2.321 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.588 5.001 2.708 1.00 0.00 H new ATOM 474 N LYS A 34 2.613 2.428 4.351 1.00 0.00 N ATOM 475 CA LYS A 34 3.343 1.168 4.279 1.00 0.00 C ATOM 476 C LYS A 34 2.509 0.023 4.846 1.00 0.00 C ATOM 477 O LYS A 34 1.946 0.133 5.936 1.00 0.00 O ATOM 478 CB LYS A 34 4.665 1.276 5.042 1.00 0.00 C ATOM 479 CG LYS A 34 5.746 0.347 4.520 1.00 0.00 C ATOM 480 CD LYS A 34 7.135 0.849 4.879 1.00 0.00 C ATOM 481 CE LYS A 34 7.519 0.460 6.298 1.00 0.00 C ATOM 482 NZ LYS A 34 7.077 1.479 7.291 1.00 0.00 N ATOM 0 H LYS A 34 2.923 3.053 5.095 1.00 0.00 H new ATOM 0 HA LYS A 34 3.552 0.958 3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.024 2.304 4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.486 1.057 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.601 -0.651 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.659 0.258 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.863 0.440 4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.169 1.934 4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.073 -0.504 6.544 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.600 0.337 6.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.672 1.415 8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.166 2.429 6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.085 1.305 7.549 1.00 0.00 H new ATOM 496 N LEU A 35 2.435 -1.074 4.102 1.00 0.00 N ATOM 497 CA LEU A 35 1.672 -2.241 4.532 1.00 0.00 C ATOM 498 C LEU A 35 2.468 -3.076 5.528 1.00 0.00 C ATOM 499 O LEU A 35 3.231 -3.963 5.142 1.00 0.00 O ATOM 500 CB LEU A 35 1.287 -3.096 3.323 1.00 0.00 C ATOM 501 CG LEU A 35 0.308 -2.462 2.335 1.00 0.00 C ATOM 502 CD1 LEU A 35 0.025 -3.410 1.180 1.00 0.00 C ATOM 503 CD2 LEU A 35 -0.985 -2.076 3.039 1.00 0.00 C ATOM 0 H LEU A 35 2.894 -1.181 3.197 1.00 0.00 H new ATOM 0 HA LEU A 35 0.765 -1.890 5.025 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.198 -3.357 2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.853 -4.028 3.686 1.00 0.00 H new ATOM 0 HG LEU A 35 0.764 -1.557 1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.674 -2.941 0.487 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.955 -3.637 0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.410 -4.333 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.670 -1.626 2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.444 -2.966 3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.768 -1.359 3.831 1.00 0.00 H new ATOM 515 N LEU A 36 2.284 -2.790 6.813 1.00 0.00 N ATOM 516 CA LEU A 36 2.984 -3.517 7.866 1.00 0.00 C ATOM 517 C LEU A 36 2.393 -4.910 8.052 1.00 0.00 C ATOM 518 O LEU A 36 1.210 -5.147 7.805 1.00 0.00 O ATOM 519 CB LEU A 36 2.912 -2.740 9.182 1.00 0.00 C ATOM 520 CG LEU A 36 3.343 -1.274 9.122 1.00 0.00 C ATOM 521 CD1 LEU A 36 2.888 -0.532 10.368 1.00 0.00 C ATOM 522 CD2 LEU A 36 4.852 -1.168 8.957 1.00 0.00 C ATOM 0 H LEU A 36 1.656 -2.060 7.150 1.00 0.00 H new ATOM 0 HA LEU A 36 4.027 -3.623 7.569 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.887 -2.781 9.549 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.534 -3.251 9.917 1.00 0.00 H new ATOM 0 HG LEU A 36 2.869 -0.812 8.256 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.204 0.509 10.307 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.802 -0.578 10.442 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.332 -0.995 11.249 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.141 -0.118 8.916 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.345 -1.647 9.803 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.153 -1.663 8.034 1.00 0.00 H new ATOM 534 N PRO A 37 3.233 -5.855 8.499 1.00 0.00 N ATOM 535 CA PRO A 37 2.815 -7.241 8.730 1.00 0.00 C ATOM 536 C PRO A 37 1.877 -7.372 9.925 1.00 0.00 C ATOM 537 O PRO A 37 2.152 -6.846 11.004 1.00 0.00 O ATOM 538 CB PRO A 37 4.134 -7.968 9.004 1.00 0.00 C ATOM 539 CG PRO A 37 5.049 -6.912 9.518 1.00 0.00 C ATOM 540 CD PRO A 37 4.656 -5.644 8.813 1.00 0.00 C ATOM 0 HA PRO A 37 2.257 -7.645 7.885 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.002 -8.767 9.734 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.529 -8.427 8.098 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.952 -6.804 10.598 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.090 -7.165 9.315 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.802 -4.770 9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.247 -5.486 7.911 1.00 0.00 H new ATOM 548 N VAL A 38 0.767 -8.077 9.726 1.00 0.00 N ATOM 549 CA VAL A 38 -0.211 -8.278 10.788 1.00 0.00 C ATOM 550 C VAL A 38 -0.827 -9.670 10.711 1.00 0.00 C ATOM 551 O VAL A 38 -1.058 -10.199 9.625 1.00 0.00 O ATOM 552 CB VAL A 38 -1.335 -7.227 10.722 1.00 0.00 C ATOM 553 CG1 VAL A 38 -1.886 -7.122 9.308 1.00 0.00 C ATOM 554 CG2 VAL A 38 -2.441 -7.567 11.710 1.00 0.00 C ATOM 0 H VAL A 38 0.523 -8.518 8.839 1.00 0.00 H new ATOM 0 HA VAL A 38 0.321 -8.171 11.733 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.919 -6.258 10.997 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.679 -6.375 9.281 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.087 -6.828 8.627 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.287 -8.088 9.001 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.227 -6.814 11.650 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.857 -8.545 11.468 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.033 -7.586 12.721 1.00 0.00 H new ATOM 564 N ALA A 39 -1.091 -10.259 11.873 1.00 0.00 N ATOM 565 CA ALA A 39 -1.683 -11.589 11.938 1.00 0.00 C ATOM 566 C ALA A 39 -3.139 -11.565 11.486 1.00 0.00 C ATOM 567 O ALA A 39 -3.517 -12.249 10.534 1.00 0.00 O ATOM 568 CB ALA A 39 -1.576 -12.147 13.350 1.00 0.00 C ATOM 0 H ALA A 39 -0.904 -9.836 12.782 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.130 -12.239 11.260 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.022 -13.141 13.383 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.527 -12.211 13.637 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.102 -11.490 14.042 1.00 0.00 H new ATOM 574 N THR A 40 -3.955 -10.773 12.175 1.00 0.00 N ATOM 575 CA THR A 40 -5.370 -10.661 11.846 1.00 0.00 C ATOM 576 C THR A 40 -5.786 -9.202 11.692 1.00 0.00 C ATOM 577 O THR A 40 -5.204 -8.312 12.314 1.00 0.00 O ATOM 578 CB THR A 40 -6.252 -11.323 12.922 1.00 0.00 C ATOM 579 OG1 THR A 40 -7.556 -11.585 12.394 1.00 0.00 O ATOM 580 CG2 THR A 40 -6.365 -10.434 14.151 1.00 0.00 C ATOM 0 H THR A 40 -3.659 -10.199 12.965 1.00 0.00 H new ATOM 0 HA THR A 40 -5.515 -11.179 10.898 1.00 0.00 H new ATOM 0 HB THR A 40 -5.785 -12.263 13.215 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.109 -12.007 13.084 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.992 -10.922 14.897 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.373 -10.262 14.568 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.811 -9.480 13.870 1.00 0.00 H new ATOM 588 N LEU A 41 -6.795 -8.964 10.862 1.00 0.00 N ATOM 589 CA LEU A 41 -7.289 -7.611 10.627 1.00 0.00 C ATOM 590 C LEU A 41 -8.813 -7.592 10.562 1.00 0.00 C ATOM 591 O LEU A 41 -9.464 -8.621 10.740 1.00 0.00 O ATOM 592 CB LEU A 41 -6.704 -7.052 9.329 1.00 0.00 C ATOM 593 CG LEU A 41 -5.329 -6.393 9.441 1.00 0.00 C ATOM 594 CD1 LEU A 41 -4.792 -6.041 8.063 1.00 0.00 C ATOM 595 CD2 LEU A 41 -5.402 -5.153 10.320 1.00 0.00 C ATOM 0 H LEU A 41 -7.287 -9.689 10.340 1.00 0.00 H new ATOM 0 HA LEU A 41 -6.972 -6.984 11.460 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.638 -7.864 8.605 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.403 -6.320 8.924 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.644 -7.103 9.905 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.813 -5.573 8.163 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.702 -6.948 7.465 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.476 -5.349 7.572 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.414 -4.697 10.389 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.102 -4.439 9.885 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.742 -5.433 11.317 1.00 0.00 H new ATOM 607 N GLU A 42 -9.374 -6.415 10.304 1.00 0.00 N ATOM 608 CA GLU A 42 -10.822 -6.263 10.214 1.00 0.00 C ATOM 609 C GLU A 42 -11.278 -6.257 8.758 1.00 0.00 C ATOM 610 O GLU A 42 -10.531 -5.896 7.848 1.00 0.00 O ATOM 611 CB GLU A 42 -11.265 -4.972 10.905 1.00 0.00 C ATOM 612 CG GLU A 42 -11.531 -5.137 12.392 1.00 0.00 C ATOM 613 CD GLU A 42 -11.802 -3.817 13.086 1.00 0.00 C ATOM 614 OE1 GLU A 42 -10.829 -3.162 13.515 1.00 0.00 O ATOM 615 OE2 GLU A 42 -12.986 -3.438 13.201 1.00 0.00 O ATOM 0 H GLU A 42 -8.849 -5.554 10.154 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.284 -7.112 10.718 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.496 -4.212 10.764 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.170 -4.603 10.422 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.385 -5.799 12.533 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.673 -5.619 12.859 1.00 0.00 H new ATOM 622 N PRO A 43 -12.535 -6.666 8.531 1.00 0.00 N ATOM 623 CA PRO A 43 -13.121 -6.717 7.188 1.00 0.00 C ATOM 624 C PRO A 43 -13.365 -5.328 6.609 1.00 0.00 C ATOM 625 O PRO A 43 -14.459 -4.778 6.728 1.00 0.00 O ATOM 626 CB PRO A 43 -14.449 -7.446 7.408 1.00 0.00 C ATOM 627 CG PRO A 43 -14.792 -7.186 8.834 1.00 0.00 C ATOM 628 CD PRO A 43 -13.482 -7.110 9.568 1.00 0.00 C ATOM 0 HA PRO A 43 -12.462 -7.210 6.474 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -15.223 -7.069 6.740 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.352 -8.514 7.213 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.352 -6.256 8.937 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.419 -7.982 9.236 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.527 -6.406 10.399 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.198 -8.077 9.984 1.00 0.00 H new ATOM 636 N GLY A 44 -12.337 -4.766 5.980 1.00 0.00 N ATOM 637 CA GLY A 44 -12.461 -3.445 5.391 1.00 0.00 C ATOM 638 C GLY A 44 -11.540 -2.432 6.041 1.00 0.00 C ATOM 639 O GLY A 44 -11.776 -1.226 5.958 1.00 0.00 O ATOM 0 H GLY A 44 -11.421 -5.201 5.868 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.238 -3.503 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.493 -3.105 5.483 1.00 0.00 H new ATOM 643 N TRP A 45 -10.490 -2.920 6.691 1.00 0.00 N ATOM 644 CA TRP A 45 -9.532 -2.048 7.360 1.00 0.00 C ATOM 645 C TRP A 45 -8.103 -2.412 6.974 1.00 0.00 C ATOM 646 O TRP A 45 -7.801 -3.575 6.705 1.00 0.00 O ATOM 647 CB TRP A 45 -9.702 -2.138 8.877 1.00 0.00 C ATOM 648 CG TRP A 45 -10.827 -1.295 9.400 1.00 0.00 C ATOM 649 CD1 TRP A 45 -12.066 -1.726 9.779 1.00 0.00 C ATOM 650 CD2 TRP A 45 -10.815 0.123 9.598 1.00 0.00 C ATOM 651 NE1 TRP A 45 -12.825 -0.661 10.201 1.00 0.00 N ATOM 652 CE2 TRP A 45 -12.080 0.484 10.100 1.00 0.00 C ATOM 653 CE3 TRP A 45 -9.858 1.122 9.401 1.00 0.00 C ATOM 654 CZ2 TRP A 45 -12.411 1.801 10.407 1.00 0.00 C ATOM 655 CZ3 TRP A 45 -10.188 2.429 9.706 1.00 0.00 C ATOM 656 CH2 TRP A 45 -11.455 2.759 10.205 1.00 0.00 C ATOM 0 H TRP A 45 -10.280 -3.915 6.769 1.00 0.00 H new ATOM 0 HA TRP A 45 -9.725 -1.024 7.040 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.877 -3.177 9.155 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.773 -1.831 9.358 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -12.400 -2.753 9.751 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -13.787 -0.714 10.535 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.879 0.877 9.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -13.387 2.057 10.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -9.457 3.210 9.557 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -11.682 3.790 10.435 1.00 0.00 H new ATOM 667 N GLN A 46 -7.228 -1.412 6.950 1.00 0.00 N ATOM 668 CA GLN A 46 -5.830 -1.629 6.596 1.00 0.00 C ATOM 669 C GLN A 46 -4.906 -1.158 7.714 1.00 0.00 C ATOM 670 O GLN A 46 -5.105 -0.087 8.288 1.00 0.00 O ATOM 671 CB GLN A 46 -5.491 -0.898 5.296 1.00 0.00 C ATOM 672 CG GLN A 46 -5.951 -1.633 4.047 1.00 0.00 C ATOM 673 CD GLN A 46 -5.096 -1.316 2.836 1.00 0.00 C ATOM 674 OE1 GLN A 46 -5.028 -0.169 2.393 1.00 0.00 O ATOM 675 NE2 GLN A 46 -4.438 -2.334 2.293 1.00 0.00 N ATOM 0 H GLN A 46 -7.462 -0.444 7.171 1.00 0.00 H new ATOM 0 HA GLN A 46 -5.680 -2.699 6.452 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.949 0.091 5.315 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -4.413 -0.749 5.243 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -5.928 -2.707 4.233 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -6.987 -1.369 3.835 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.524 -3.268 2.693 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.847 -2.181 1.476 1.00 0.00 H new ATOM 684 N PHE A 47 -3.895 -1.964 8.019 1.00 0.00 N ATOM 685 CA PHE A 47 -2.940 -1.630 9.070 1.00 0.00 C ATOM 686 C PHE A 47 -1.586 -1.256 8.475 1.00 0.00 C ATOM 687 O PHE A 47 -0.960 -2.053 7.778 1.00 0.00 O ATOM 688 CB PHE A 47 -2.779 -2.806 10.035 1.00 0.00 C ATOM 689 CG PHE A 47 -1.884 -2.505 11.203 1.00 0.00 C ATOM 690 CD1 PHE A 47 -2.139 -1.421 12.027 1.00 0.00 C ATOM 691 CD2 PHE A 47 -0.788 -3.307 11.478 1.00 0.00 C ATOM 692 CE1 PHE A 47 -1.317 -1.141 13.101 1.00 0.00 C ATOM 693 CE2 PHE A 47 0.038 -3.033 12.552 1.00 0.00 C ATOM 694 CZ PHE A 47 -0.227 -1.949 13.365 1.00 0.00 C ATOM 0 H PHE A 47 -3.715 -2.854 7.553 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.326 -0.770 9.618 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.761 -3.098 10.406 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.377 -3.660 9.490 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.991 -0.787 11.827 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.577 -4.157 10.846 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.526 -0.291 13.734 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.889 -3.666 12.755 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.416 -1.733 14.205 1.00 0.00 H new ATOM 704 N GLY A 48 -1.139 -0.035 8.756 1.00 0.00 N ATOM 705 CA GLY A 48 0.137 0.425 8.241 1.00 0.00 C ATOM 706 C GLY A 48 0.616 1.690 8.925 1.00 0.00 C ATOM 707 O GLY A 48 -0.065 2.228 9.798 1.00 0.00 O ATOM 0 H GLY A 48 -1.638 0.643 9.331 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.882 -0.360 8.372 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.049 0.606 7.170 1.00 0.00 H new ATOM 711 N SER A 49 1.792 2.166 8.529 1.00 0.00 N ATOM 712 CA SER A 49 2.365 3.373 9.114 1.00 0.00 C ATOM 713 C SER A 49 2.486 4.478 8.069 1.00 0.00 C ATOM 714 O SER A 49 2.823 4.221 6.914 1.00 0.00 O ATOM 715 CB SER A 49 3.739 3.071 9.715 1.00 0.00 C ATOM 716 OG SER A 49 4.201 4.156 10.501 1.00 0.00 O ATOM 0 H SER A 49 2.367 1.734 7.805 1.00 0.00 H new ATOM 0 HA SER A 49 1.698 3.716 9.905 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.681 2.172 10.328 1.00 0.00 H new ATOM 0 HB3 SER A 49 4.452 2.867 8.916 1.00 0.00 H new ATOM 0 HG SER A 49 3.435 4.635 10.879 1.00 0.00 H new ATOM 722 N ALA A 50 2.208 5.709 8.485 1.00 0.00 N ATOM 723 CA ALA A 50 2.287 6.855 7.587 1.00 0.00 C ATOM 724 C ALA A 50 2.954 8.043 8.271 1.00 0.00 C ATOM 725 O ALA A 50 2.463 8.548 9.279 1.00 0.00 O ATOM 726 CB ALA A 50 0.899 7.237 7.096 1.00 0.00 C ATOM 0 H ALA A 50 1.926 5.938 9.438 1.00 0.00 H new ATOM 0 HA ALA A 50 2.898 6.573 6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.973 8.094 6.427 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.458 6.396 6.561 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.270 7.495 7.948 1.00 0.00 H new ATOM 732 N GLY A 51 4.078 8.485 7.715 1.00 0.00 N ATOM 733 CA GLY A 51 4.795 9.611 8.285 1.00 0.00 C ATOM 734 C GLY A 51 5.529 9.245 9.560 1.00 0.00 C ATOM 735 O GLY A 51 6.745 9.058 9.553 1.00 0.00 O ATOM 0 H GLY A 51 4.505 8.083 6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 51 5.509 9.991 7.554 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.092 10.418 8.493 1.00 0.00 H new ATOM 739 N GLY A 52 4.788 9.143 10.660 1.00 0.00 N ATOM 740 CA GLY A 52 5.394 8.800 11.933 1.00 0.00 C ATOM 741 C GLY A 52 4.377 8.309 12.945 1.00 0.00 C ATOM 742 O GLY A 52 4.548 8.499 14.149 1.00 0.00 O ATOM 0 H GLY A 52 3.779 9.292 10.692 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.148 8.029 11.777 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.909 9.673 12.334 1.00 0.00 H new ATOM 746 N ARG A 53 3.315 7.677 12.456 1.00 0.00 N ATOM 747 CA ARG A 53 2.265 7.161 13.326 1.00 0.00 C ATOM 748 C ARG A 53 1.693 5.858 12.774 1.00 0.00 C ATOM 749 O ARG A 53 1.789 5.584 11.577 1.00 0.00 O ATOM 750 CB ARG A 53 1.148 8.195 13.482 1.00 0.00 C ATOM 751 CG ARG A 53 1.516 9.356 14.391 1.00 0.00 C ATOM 752 CD ARG A 53 0.662 10.581 14.104 1.00 0.00 C ATOM 753 NE ARG A 53 1.156 11.767 14.799 1.00 0.00 N ATOM 754 CZ ARG A 53 0.503 12.924 14.832 1.00 0.00 C ATOM 755 NH1 ARG A 53 -0.663 13.049 14.213 1.00 0.00 N ATOM 756 NH2 ARG A 53 1.017 13.958 15.485 1.00 0.00 N ATOM 0 H ARG A 53 3.159 7.510 11.462 1.00 0.00 H new ATOM 0 HA ARG A 53 2.704 6.960 14.303 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.884 8.584 12.498 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.260 7.702 13.878 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.389 9.059 15.432 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.569 9.605 14.256 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.648 10.770 13.031 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.367 10.385 14.407 1.00 0.00 H new ATOM 0 HE ARG A 53 2.050 11.704 15.285 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.061 12.256 13.710 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.162 13.938 14.240 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.914 13.865 15.962 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.515 14.846 15.510 1.00 0.00 H new ATOM 770 N SER A 54 1.099 5.059 13.654 1.00 0.00 N ATOM 771 CA SER A 54 0.516 3.783 13.255 1.00 0.00 C ATOM 772 C SER A 54 -0.960 3.718 13.638 1.00 0.00 C ATOM 773 O SER A 54 -1.330 3.990 14.779 1.00 0.00 O ATOM 774 CB SER A 54 1.275 2.626 13.907 1.00 0.00 C ATOM 775 OG SER A 54 1.127 2.649 15.316 1.00 0.00 O ATOM 0 H SER A 54 1.009 5.272 14.647 1.00 0.00 H new ATOM 0 HA SER A 54 0.597 3.697 12.171 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.906 1.678 13.515 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.332 2.688 13.648 1.00 0.00 H new ATOM 0 HG SER A 54 0.327 3.163 15.553 1.00 0.00 H new ATOM 781 N GLY A 55 -1.799 3.354 12.672 1.00 0.00 N ATOM 782 CA GLY A 55 -3.225 3.260 12.926 1.00 0.00 C ATOM 783 C GLY A 55 -3.942 2.409 11.896 1.00 0.00 C ATOM 784 O GLY A 55 -3.324 1.581 11.225 1.00 0.00 O ATOM 0 H GLY A 55 -1.517 3.123 11.719 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.387 2.838 13.918 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.657 4.261 12.930 1.00 0.00 H new ATOM 788 N LEU A 56 -5.249 2.610 11.771 1.00 0.00 N ATOM 789 CA LEU A 56 -6.052 1.854 10.816 1.00 0.00 C ATOM 790 C LEU A 56 -6.797 2.789 9.870 1.00 0.00 C ATOM 791 O LEU A 56 -7.427 3.754 10.303 1.00 0.00 O ATOM 792 CB LEU A 56 -7.047 0.958 11.555 1.00 0.00 C ATOM 793 CG LEU A 56 -6.445 -0.199 12.353 1.00 0.00 C ATOM 794 CD1 LEU A 56 -7.459 -0.749 13.345 1.00 0.00 C ATOM 795 CD2 LEU A 56 -5.962 -1.298 11.418 1.00 0.00 C ATOM 0 H LEU A 56 -5.776 3.290 12.319 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.380 1.231 10.226 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.628 1.579 12.237 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.745 0.546 10.826 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.588 0.178 12.912 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.012 -1.572 13.904 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -7.756 0.040 14.036 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -8.336 -1.110 12.807 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -5.537 -2.113 12.004 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.801 -1.672 10.832 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.201 -0.897 10.748 1.00 0.00 H new ATOM 807 N PHE A 57 -6.722 2.496 8.576 1.00 0.00 N ATOM 808 CA PHE A 57 -7.391 3.310 7.568 1.00 0.00 C ATOM 809 C PHE A 57 -8.188 2.435 6.604 1.00 0.00 C ATOM 810 O PHE A 57 -7.873 1.266 6.381 1.00 0.00 O ATOM 811 CB PHE A 57 -6.367 4.141 6.792 1.00 0.00 C ATOM 812 CG PHE A 57 -5.347 3.312 6.066 1.00 0.00 C ATOM 813 CD1 PHE A 57 -4.397 2.588 6.767 1.00 0.00 C ATOM 814 CD2 PHE A 57 -5.340 3.255 4.681 1.00 0.00 C ATOM 815 CE1 PHE A 57 -3.457 1.825 6.101 1.00 0.00 C ATOM 816 CE2 PHE A 57 -4.403 2.493 4.010 1.00 0.00 C ATOM 817 CZ PHE A 57 -3.461 1.776 4.721 1.00 0.00 C ATOM 0 H PHE A 57 -6.205 1.701 8.201 1.00 0.00 H new ATOM 0 HA PHE A 57 -8.082 3.981 8.078 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -6.892 4.769 6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -5.854 4.809 7.484 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -4.391 2.620 7.847 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -6.075 3.813 4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.720 1.267 6.659 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -4.407 2.458 2.931 1.00 0.00 H new ATOM 0 HZ PHE A 57 -2.729 1.178 4.199 1.00 0.00 H new ATOM 827 N PRO A 58 -9.246 3.015 6.017 1.00 0.00 N ATOM 828 CA PRO A 58 -10.110 2.307 5.067 1.00 0.00 C ATOM 829 C PRO A 58 -9.407 2.024 3.744 1.00 0.00 C ATOM 830 O PRO A 58 -8.694 2.876 3.214 1.00 0.00 O ATOM 831 CB PRO A 58 -11.275 3.278 4.857 1.00 0.00 C ATOM 832 CG PRO A 58 -10.708 4.622 5.160 1.00 0.00 C ATOM 833 CD PRO A 58 -9.679 4.405 6.235 1.00 0.00 C ATOM 0 HA PRO A 58 -10.414 1.330 5.442 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.652 3.229 3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -12.110 3.043 5.517 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.257 5.064 4.272 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -11.486 5.307 5.497 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -8.848 5.104 6.143 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.102 4.543 7.230 1.00 0.00 H new ATOM 841 N ALA A 59 -9.614 0.823 3.215 1.00 0.00 N ATOM 842 CA ALA A 59 -9.003 0.429 1.952 1.00 0.00 C ATOM 843 C ALA A 59 -9.881 0.824 0.769 1.00 0.00 C ATOM 844 O ALA A 59 -9.854 0.179 -0.279 1.00 0.00 O ATOM 845 CB ALA A 59 -8.739 -1.070 1.938 1.00 0.00 C ATOM 0 H ALA A 59 -10.200 0.106 3.642 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.053 0.956 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -8.283 -1.350 0.989 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.065 -1.328 2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.680 -1.606 2.060 1.00 0.00 H new ATOM 851 N ASP A 60 -10.658 1.887 0.945 1.00 0.00 N ATOM 852 CA ASP A 60 -11.544 2.369 -0.108 1.00 0.00 C ATOM 853 C ASP A 60 -11.039 3.689 -0.682 1.00 0.00 C ATOM 854 O ASP A 60 -11.114 3.921 -1.889 1.00 0.00 O ATOM 855 CB ASP A 60 -12.965 2.544 0.432 1.00 0.00 C ATOM 856 CG ASP A 60 -13.288 1.562 1.541 1.00 0.00 C ATOM 857 OD1 ASP A 60 -13.088 0.347 1.334 1.00 0.00 O ATOM 858 OD2 ASP A 60 -13.741 2.008 2.616 1.00 0.00 O ATOM 0 H ASP A 60 -10.692 2.431 1.807 1.00 0.00 H new ATOM 0 HA ASP A 60 -11.555 1.627 -0.907 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -13.086 3.561 0.805 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -13.678 2.416 -0.382 1.00 0.00 H new ATOM 863 N ILE A 61 -10.526 4.550 0.191 1.00 0.00 N ATOM 864 CA ILE A 61 -10.008 5.846 -0.230 1.00 0.00 C ATOM 865 C ILE A 61 -8.522 5.762 -0.564 1.00 0.00 C ATOM 866 O ILE A 61 -7.835 6.781 -0.644 1.00 0.00 O ATOM 867 CB ILE A 61 -10.219 6.916 0.857 1.00 0.00 C ATOM 868 CG1 ILE A 61 -9.148 6.790 1.942 1.00 0.00 C ATOM 869 CG2 ILE A 61 -11.610 6.790 1.461 1.00 0.00 C ATOM 870 CD1 ILE A 61 -9.375 7.707 3.124 1.00 0.00 C ATOM 0 H ILE A 61 -10.458 4.374 1.193 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.563 6.133 -1.123 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.131 7.901 0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.118 5.759 2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.173 7.007 1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.744 7.553 2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.359 6.924 0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.725 5.802 1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.578 7.564 3.854 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.376 8.743 2.786 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -10.335 7.475 3.585 1.00 0.00 H new ATOM 882 N VAL A 62 -8.033 4.542 -0.760 1.00 0.00 N ATOM 883 CA VAL A 62 -6.629 4.325 -1.088 1.00 0.00 C ATOM 884 C VAL A 62 -6.483 3.424 -2.309 1.00 0.00 C ATOM 885 O VAL A 62 -7.257 2.485 -2.495 1.00 0.00 O ATOM 886 CB VAL A 62 -5.867 3.698 0.094 1.00 0.00 C ATOM 887 CG1 VAL A 62 -5.907 4.618 1.304 1.00 0.00 C ATOM 888 CG2 VAL A 62 -6.442 2.331 0.434 1.00 0.00 C ATOM 0 H VAL A 62 -8.588 3.689 -0.697 1.00 0.00 H new ATOM 0 HA VAL A 62 -6.201 5.303 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 62 -4.825 3.566 -0.198 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.363 4.158 2.129 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.444 5.572 1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -6.943 4.785 1.600 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.891 1.903 1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.492 2.435 0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.355 1.674 -0.431 1.00 0.00 H new ATOM 898 N GLN A 63 -5.486 3.715 -3.137 1.00 0.00 N ATOM 899 CA GLN A 63 -5.239 2.930 -4.341 1.00 0.00 C ATOM 900 C GLN A 63 -3.825 2.359 -4.337 1.00 0.00 C ATOM 901 O GLN A 63 -2.905 2.915 -3.737 1.00 0.00 O ATOM 902 CB GLN A 63 -5.451 3.790 -5.588 1.00 0.00 C ATOM 903 CG GLN A 63 -4.289 4.722 -5.889 1.00 0.00 C ATOM 904 CD GLN A 63 -4.323 5.259 -7.307 1.00 0.00 C ATOM 905 OE1 GLN A 63 -5.391 5.406 -7.902 1.00 0.00 O ATOM 906 NE2 GLN A 63 -3.151 5.554 -7.857 1.00 0.00 N ATOM 0 H GLN A 63 -4.836 4.488 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.946 2.101 -4.356 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.614 3.137 -6.446 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.357 4.382 -5.461 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.307 5.557 -5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.351 4.191 -5.728 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.290 5.417 -7.327 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -3.112 5.918 -8.809 1.00 0.00 H new ATOM 915 N PRO A 64 -3.644 1.220 -5.023 1.00 0.00 N ATOM 916 CA PRO A 64 -2.345 0.548 -5.115 1.00 0.00 C ATOM 917 C PRO A 64 -1.345 1.331 -5.960 1.00 0.00 C ATOM 918 O PRO A 64 -1.715 1.957 -6.953 1.00 0.00 O ATOM 919 CB PRO A 64 -2.681 -0.787 -5.784 1.00 0.00 C ATOM 920 CG PRO A 64 -3.927 -0.519 -6.556 1.00 0.00 C ATOM 921 CD PRO A 64 -4.695 0.501 -5.763 1.00 0.00 C ATOM 0 HA PRO A 64 -1.871 0.443 -4.139 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -1.873 -1.117 -6.437 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -2.834 -1.573 -5.045 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.695 -0.144 -7.553 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.509 -1.431 -6.686 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -5.260 1.171 -6.411 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -5.411 0.030 -5.089 1.00 0.00 H new ATOM 929 N ALA A 65 -0.079 1.290 -5.560 1.00 0.00 N ATOM 930 CA ALA A 65 0.974 1.993 -6.283 1.00 0.00 C ATOM 931 C ALA A 65 2.232 1.139 -6.388 1.00 0.00 C ATOM 932 O ALA A 65 2.495 0.295 -5.532 1.00 0.00 O ATOM 933 CB ALA A 65 1.287 3.317 -5.602 1.00 0.00 C ATOM 0 H ALA A 65 0.243 0.777 -4.739 1.00 0.00 H new ATOM 0 HA ALA A 65 0.617 2.192 -7.294 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.075 3.832 -6.152 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.391 3.938 -5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 65 1.619 3.131 -4.581 1.00 0.00 H new ATOM 939 N ALA A 66 3.007 1.364 -7.444 1.00 0.00 N ATOM 940 CA ALA A 66 4.239 0.615 -7.661 1.00 0.00 C ATOM 941 C ALA A 66 5.288 0.968 -6.611 1.00 0.00 C ATOM 942 O ALA A 66 5.500 2.140 -6.302 1.00 0.00 O ATOM 943 CB ALA A 66 4.779 0.880 -9.058 1.00 0.00 C ATOM 0 H ALA A 66 2.804 2.059 -8.163 1.00 0.00 H new ATOM 0 HA ALA A 66 4.011 -0.447 -7.567 1.00 0.00 H new ATOM 0 HB1 ALA A 66 5.699 0.314 -9.206 1.00 0.00 H new ATOM 0 HB2 ALA A 66 4.041 0.572 -9.798 1.00 0.00 H new ATOM 0 HB3 ALA A 66 4.985 1.944 -9.173 1.00 0.00 H new ATOM 949 N ALA A 67 5.940 -0.054 -6.066 1.00 0.00 N ATOM 950 CA ALA A 67 6.967 0.149 -5.052 1.00 0.00 C ATOM 951 C ALA A 67 8.044 1.109 -5.545 1.00 0.00 C ATOM 952 O ALA A 67 8.408 1.120 -6.721 1.00 0.00 O ATOM 953 CB ALA A 67 7.586 -1.182 -4.654 1.00 0.00 C ATOM 0 H ALA A 67 5.775 -1.031 -6.310 1.00 0.00 H new ATOM 0 HA ALA A 67 6.494 0.594 -4.176 1.00 0.00 H new ATOM 0 HB1 ALA A 67 8.351 -1.015 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.813 -1.837 -4.251 1.00 0.00 H new ATOM 0 HB3 ALA A 67 8.038 -1.649 -5.529 1.00 0.00 H new