USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 26 GLN :FLIP amide:sc= -0.748 F(o=-2.3!,f=-0.75) USER MOD Single : A 29 GLN : amide:sc= 0.592 K(o=0.59,f=-3.1!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.84 F(o=-2.2!,f=-0.84) USER MOD Single : A 33 LYS NZ :NH3+ -127:sc= -11.9! (180deg=-20.9!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.113 F(o=-0.99,f=-0.11) USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000977) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -3.930 17.244 -0.685 1.00 0.00 N ATOM 42 CA LEU A 14 -4.558 16.671 0.508 1.00 0.00 C ATOM 43 C LEU A 14 -5.327 15.394 0.163 1.00 0.00 C ATOM 44 O LEU A 14 -4.912 14.298 0.536 1.00 0.00 O ATOM 45 CB LEU A 14 -5.480 17.695 1.179 1.00 0.00 C ATOM 46 CG LEU A 14 -4.765 18.845 1.890 1.00 0.00 C ATOM 47 CD1 LEU A 14 -5.717 20.007 2.117 1.00 0.00 C ATOM 48 CD2 LEU A 14 -4.181 18.372 3.212 1.00 0.00 C ATOM 0 HA LEU A 14 -3.768 16.408 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.144 18.113 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.108 17.176 1.903 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.949 19.188 1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.190 20.815 2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.091 20.364 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.554 19.677 2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.676 19.203 3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.982 18.003 3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.466 17.570 3.028 1.00 0.00 H new ATOM 60 N LEU A 15 -6.432 15.536 -0.571 1.00 0.00 N ATOM 61 CA LEU A 15 -7.232 14.385 -0.981 1.00 0.00 C ATOM 62 C LEU A 15 -6.353 13.392 -1.742 1.00 0.00 C ATOM 63 O LEU A 15 -6.358 12.190 -1.457 1.00 0.00 O ATOM 64 CB LEU A 15 -8.420 14.846 -1.841 1.00 0.00 C ATOM 65 CG LEU A 15 -8.712 14.004 -3.086 1.00 0.00 C ATOM 66 CD1 LEU A 15 -10.199 13.718 -3.201 1.00 0.00 C ATOM 67 CD2 LEU A 15 -8.209 14.709 -4.337 1.00 0.00 C ATOM 0 H LEU A 15 -6.791 16.435 -0.892 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.630 13.886 -0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.313 14.857 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.238 15.874 -2.156 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.185 13.055 -2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.386 13.119 -4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.534 13.172 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.746 14.658 -3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.425 14.096 -5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.708 15.673 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.133 14.864 -4.259 1.00 0.00 H new ATOM 79 N ARG A 16 -5.576 13.913 -2.692 1.00 0.00 N ATOM 80 CA ARG A 16 -4.668 13.086 -3.473 1.00 0.00 C ATOM 81 C ARG A 16 -3.599 12.482 -2.570 1.00 0.00 C ATOM 82 O ARG A 16 -3.251 11.313 -2.707 1.00 0.00 O ATOM 83 CB ARG A 16 -4.029 13.898 -4.603 1.00 0.00 C ATOM 84 CG ARG A 16 -2.911 14.834 -4.153 1.00 0.00 C ATOM 85 CD ARG A 16 -1.643 14.657 -4.978 1.00 0.00 C ATOM 86 NE ARG A 16 -1.917 14.133 -6.323 1.00 0.00 N ATOM 87 CZ ARG A 16 -1.074 13.381 -7.021 1.00 0.00 C ATOM 88 NH1 ARG A 16 0.088 13.026 -6.514 1.00 0.00 N ATOM 89 NH2 ARG A 16 -1.409 12.963 -8.222 1.00 0.00 N ATOM 0 H ARG A 16 -5.560 14.903 -2.936 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.239 12.275 -3.925 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.632 13.210 -5.349 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.804 14.487 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.251 15.867 -4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.687 14.650 -3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.131 15.616 -5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.966 13.979 -4.458 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.815 14.362 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.349 13.329 -5.576 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.727 12.448 -7.060 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.315 13.217 -8.616 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.763 12.385 -8.760 1.00 0.00 H new ATOM 103 N GLU A 17 -3.106 13.282 -1.626 1.00 0.00 N ATOM 104 CA GLU A 17 -2.106 12.841 -0.684 1.00 0.00 C ATOM 105 C GLU A 17 -2.648 11.708 0.181 1.00 0.00 C ATOM 106 O GLU A 17 -1.938 10.752 0.494 1.00 0.00 O ATOM 107 CB GLU A 17 -1.697 14.036 0.170 1.00 0.00 C ATOM 108 CG GLU A 17 -0.453 14.759 -0.330 1.00 0.00 C ATOM 109 CD GLU A 17 -0.758 16.140 -0.880 1.00 0.00 C ATOM 110 OE1 GLU A 17 -1.623 16.249 -1.776 1.00 0.00 O ATOM 111 OE2 GLU A 17 -0.143 17.116 -0.408 1.00 0.00 O ATOM 0 H GLU A 17 -3.395 14.252 -1.501 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.235 12.454 -1.214 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.525 14.743 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.522 13.697 1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.263 14.848 0.487 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.022 14.160 -1.107 1.00 0.00 H new ATOM 118 N VAL A 18 -3.926 11.812 0.543 1.00 0.00 N ATOM 119 CA VAL A 18 -4.581 10.790 1.351 1.00 0.00 C ATOM 120 C VAL A 18 -4.733 9.499 0.556 1.00 0.00 C ATOM 121 O VAL A 18 -4.382 8.416 1.034 1.00 0.00 O ATOM 122 CB VAL A 18 -5.959 11.260 1.850 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.700 10.132 2.556 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.815 12.462 2.772 1.00 0.00 C ATOM 0 H VAL A 18 -4.527 12.596 0.288 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.950 10.606 2.220 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.546 11.558 0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.670 10.492 2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.844 9.302 1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.116 9.793 3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.800 12.779 3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.203 12.190 3.632 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.338 13.280 2.232 1.00 0.00 H new ATOM 134 N LEU A 19 -5.228 9.618 -0.676 1.00 0.00 N ATOM 135 CA LEU A 19 -5.386 8.449 -1.533 1.00 0.00 C ATOM 136 C LEU A 19 -4.020 7.927 -1.975 1.00 0.00 C ATOM 137 O LEU A 19 -3.879 6.741 -2.297 1.00 0.00 O ATOM 138 CB LEU A 19 -6.282 8.747 -2.742 1.00 0.00 C ATOM 139 CG LEU A 19 -5.798 9.866 -3.660 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.888 9.315 -4.746 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.980 10.596 -4.278 1.00 0.00 C ATOM 0 H LEU A 19 -5.522 10.500 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.883 7.672 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.382 7.835 -3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.278 9.003 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.226 10.575 -3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.554 10.129 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.022 8.837 -4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.434 8.583 -5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.617 11.391 -4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.577 9.894 -4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.595 11.027 -3.488 1.00 0.00 H new ATOM 153 N GLU A 20 -3.010 8.804 -1.947 1.00 0.00 N ATOM 154 CA GLU A 20 -1.655 8.428 -2.296 1.00 0.00 C ATOM 155 C GLU A 20 -1.008 7.716 -1.117 1.00 0.00 C ATOM 156 O GLU A 20 -0.187 6.826 -1.298 1.00 0.00 O ATOM 157 CB GLU A 20 -0.839 9.661 -2.666 1.00 0.00 C ATOM 158 CG GLU A 20 -0.566 9.795 -4.156 1.00 0.00 C ATOM 159 CD GLU A 20 0.313 10.985 -4.491 1.00 0.00 C ATOM 160 OE1 GLU A 20 0.064 12.088 -3.953 1.00 0.00 O ATOM 161 OE2 GLU A 20 1.243 10.821 -5.307 1.00 0.00 O ATOM 0 H GLU A 20 -3.117 9.783 -1.683 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.683 7.759 -3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.367 10.551 -2.322 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.112 9.629 -2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.088 8.884 -4.516 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.513 9.889 -4.687 1.00 0.00 H new ATOM 187 N ALA A 22 -2.562 5.755 0.954 1.00 0.00 N ATOM 188 CA ALA A 22 -3.072 4.391 0.899 1.00 0.00 C ATOM 189 C ALA A 22 -2.518 3.670 -0.333 1.00 0.00 C ATOM 190 O ALA A 22 -2.519 2.442 -0.398 1.00 0.00 O ATOM 191 CB ALA A 22 -4.595 4.393 0.888 1.00 0.00 C ATOM 0 HA ALA A 22 -2.741 3.855 1.788 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.960 3.367 0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.965 4.873 1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.952 4.940 0.016 1.00 0.00 H new ATOM 197 N ARG A 23 -2.028 4.449 -1.302 1.00 0.00 N ATOM 198 CA ARG A 23 -1.453 3.913 -2.516 1.00 0.00 C ATOM 199 C ARG A 23 0.041 3.681 -2.328 1.00 0.00 C ATOM 200 O ARG A 23 0.692 4.390 -1.562 1.00 0.00 O ATOM 201 CB ARG A 23 -1.685 4.903 -3.650 1.00 0.00 C ATOM 202 CG ARG A 23 -2.282 4.289 -4.906 1.00 0.00 C ATOM 203 CD ARG A 23 -3.613 4.940 -5.261 1.00 0.00 C ATOM 204 NE ARG A 23 -4.489 5.079 -4.088 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.629 4.422 -3.903 1.00 0.00 C ATOM 206 NH1 ARG A 23 -6.066 3.550 -4.793 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.332 4.640 -2.810 1.00 0.00 N ATOM 0 H ARG A 23 -2.024 5.468 -1.256 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.926 2.960 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.347 5.693 -3.296 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.735 5.373 -3.906 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.585 4.404 -5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.426 3.219 -4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.431 5.923 -5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.117 4.343 -6.021 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.199 5.731 -3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.526 3.371 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.944 3.055 -4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.000 5.308 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.208 4.140 -2.659 1.00 0.00 H new ATOM 221 N ALA A 24 0.584 2.693 -3.029 1.00 0.00 N ATOM 222 CA ALA A 24 2.014 2.380 -2.937 1.00 0.00 C ATOM 223 C ALA A 24 2.417 1.905 -1.535 1.00 0.00 C ATOM 224 O ALA A 24 2.958 0.810 -1.385 1.00 0.00 O ATOM 225 CB ALA A 24 2.840 3.596 -3.348 1.00 0.00 C ATOM 0 H ALA A 24 0.061 2.093 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 24 2.215 1.556 -3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.901 3.356 -3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.598 3.870 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.612 4.431 -2.686 1.00 0.00 H new ATOM 231 N GLU A 25 2.150 2.727 -0.521 1.00 0.00 N ATOM 232 CA GLU A 25 2.490 2.392 0.864 1.00 0.00 C ATOM 233 C GLU A 25 1.854 1.076 1.285 1.00 0.00 C ATOM 234 O GLU A 25 2.565 0.109 1.561 1.00 0.00 O ATOM 235 CB GLU A 25 2.068 3.518 1.809 1.00 0.00 C ATOM 236 CG GLU A 25 3.243 4.307 2.369 1.00 0.00 C ATOM 237 CD GLU A 25 3.367 4.188 3.873 1.00 0.00 C ATOM 238 OE1 GLU A 25 4.008 3.220 4.339 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.823 5.060 4.582 1.00 0.00 O ATOM 0 H GLU A 25 1.697 3.634 -0.632 1.00 0.00 H new ATOM 0 HA GLU A 25 3.572 2.275 0.923 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.403 4.199 1.278 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.497 3.094 2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.165 3.956 1.904 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.130 5.357 2.100 1.00 0.00 H new ATOM 246 N GLN A 26 0.521 1.032 1.327 1.00 0.00 N ATOM 247 CA GLN A 26 -0.187 -0.172 1.704 1.00 0.00 C ATOM 248 C GLN A 26 0.465 -1.410 1.101 1.00 0.00 C ATOM 249 O GLN A 26 0.865 -2.316 1.829 1.00 0.00 O ATOM 250 CB GLN A 26 -1.639 -0.080 1.260 1.00 0.00 C ATOM 251 CG GLN A 26 -2.595 -0.640 2.283 1.00 0.00 C ATOM 252 CD GLN A 26 -2.824 -2.132 2.109 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.796 -2.930 2.378 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.913 -2.564 1.738 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.082 1.823 1.102 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.144 -0.264 2.789 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.890 0.963 1.066 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.762 -0.618 0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.205 -0.450 3.283 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.549 -0.118 2.208 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.678 -1.918 1.541 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.052 -3.568 1.627 1.00 0.00 H new ATOM 263 N LEU A 27 0.577 -1.446 -0.224 1.00 0.00 N ATOM 264 CA LEU A 27 1.188 -2.584 -0.898 1.00 0.00 C ATOM 265 C LEU A 27 2.668 -2.689 -0.562 1.00 0.00 C ATOM 266 O LEU A 27 3.127 -3.757 -0.173 1.00 0.00 O ATOM 267 CB LEU A 27 0.979 -2.502 -2.414 1.00 0.00 C ATOM 268 CG LEU A 27 1.780 -3.512 -3.243 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.428 -4.935 -2.841 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.527 -3.301 -4.725 1.00 0.00 C ATOM 0 H LEU A 27 0.255 -0.705 -0.847 1.00 0.00 H new ATOM 0 HA LEU A 27 0.696 -3.487 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.081 -2.643 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.240 -1.497 -2.746 1.00 0.00 H new ATOM 0 HG LEU A 27 2.840 -3.353 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.007 -5.637 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.659 -5.083 -1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.365 -5.107 -3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.103 -4.026 -5.299 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.466 -3.433 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.830 -2.292 -5.006 1.00 0.00 H new ATOM 282 N ALA A 28 3.418 -1.595 -0.683 1.00 0.00 N ATOM 283 CA ALA A 28 4.838 -1.636 -0.345 1.00 0.00 C ATOM 284 C ALA A 28 5.024 -2.242 1.046 1.00 0.00 C ATOM 285 O ALA A 28 5.936 -3.042 1.270 1.00 0.00 O ATOM 286 CB ALA A 28 5.458 -0.246 -0.425 1.00 0.00 C ATOM 0 H ALA A 28 3.076 -0.690 -1.005 1.00 0.00 H new ATOM 0 HA ALA A 28 5.353 -2.266 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.516 -0.304 -0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.351 0.142 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.951 0.419 0.274 1.00 0.00 H new ATOM 292 N GLN A 29 4.128 -1.878 1.966 1.00 0.00 N ATOM 293 CA GLN A 29 4.164 -2.406 3.328 1.00 0.00 C ATOM 294 C GLN A 29 3.599 -3.826 3.371 1.00 0.00 C ATOM 295 O GLN A 29 4.155 -4.709 4.025 1.00 0.00 O ATOM 296 CB GLN A 29 3.364 -1.502 4.268 1.00 0.00 C ATOM 297 CG GLN A 29 3.871 -0.069 4.301 1.00 0.00 C ATOM 298 CD GLN A 29 5.248 0.055 4.923 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.859 -0.933 5.328 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.744 1.275 5.006 1.00 0.00 N ATOM 0 H GLN A 29 3.369 -1.219 1.791 1.00 0.00 H new ATOM 0 HA GLN A 29 5.203 -2.433 3.656 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.319 -1.503 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.399 -1.916 5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.900 0.324 3.285 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.168 0.547 4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.206 2.069 4.659 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.665 1.424 5.417 1.00 0.00 H new ATOM 309 N GLU A 30 2.491 -4.040 2.661 1.00 0.00 N ATOM 310 CA GLU A 30 1.841 -5.347 2.606 1.00 0.00 C ATOM 311 C GLU A 30 2.674 -6.357 1.848 1.00 0.00 C ATOM 312 O GLU A 30 2.711 -7.524 2.223 1.00 0.00 O ATOM 313 CB GLU A 30 0.448 -5.235 1.987 1.00 0.00 C ATOM 314 CG GLU A 30 -0.537 -6.173 2.645 1.00 0.00 C ATOM 315 CD GLU A 30 -0.801 -5.810 4.093 1.00 0.00 C ATOM 316 OE1 GLU A 30 -1.932 -5.916 4.570 1.00 0.00 O ATOM 0 H GLU A 30 2.023 -3.318 2.113 1.00 0.00 H new ATOM 0 HA GLU A 30 1.741 -5.702 3.632 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.091 -4.209 2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.505 -5.457 0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.476 -6.156 2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.155 -7.192 2.593 1.00 0.00 H new ATOM 323 N ALA A 31 3.361 -5.918 0.805 1.00 0.00 N ATOM 324 CA ALA A 31 4.208 -6.810 0.037 1.00 0.00 C ATOM 325 C ALA A 31 5.183 -7.523 0.967 1.00 0.00 C ATOM 326 O ALA A 31 5.451 -8.713 0.804 1.00 0.00 O ATOM 327 CB ALA A 31 4.932 -6.031 -1.047 1.00 0.00 C ATOM 0 H ALA A 31 3.348 -4.953 0.474 1.00 0.00 H new ATOM 0 HA ALA A 31 3.597 -7.568 -0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.566 -6.708 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.202 -5.568 -1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.548 -5.257 -0.589 1.00 0.00 H new ATOM 333 N HIS A 32 5.667 -6.797 1.978 1.00 0.00 N ATOM 334 CA HIS A 32 6.572 -7.367 2.972 1.00 0.00 C ATOM 335 C HIS A 32 5.910 -8.561 3.676 1.00 0.00 C ATOM 336 O HIS A 32 6.592 -9.484 4.121 1.00 0.00 O ATOM 337 CB HIS A 32 6.985 -6.284 3.985 1.00 0.00 C ATOM 338 CG HIS A 32 7.329 -6.801 5.352 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.576 -7.452 6.269 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.576 -6.654 5.918 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.373 -7.684 7.361 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.576 -7.193 7.125 1.00 0.00 N flip ATOM 0 H HIS A 32 5.445 -5.813 2.127 1.00 0.00 H new ATOM 0 HA HIS A 32 7.470 -7.730 2.472 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.845 -5.744 3.589 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.172 -5.564 4.078 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.422 -6.173 5.449 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.067 -8.186 8.267 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.370 -7.224 7.765 1.00 0.00 H new ATOM 351 N LYS A 33 4.574 -8.549 3.746 1.00 0.00 N ATOM 352 CA LYS A 33 3.819 -9.634 4.357 1.00 0.00 C ATOM 353 C LYS A 33 3.311 -10.555 3.256 1.00 0.00 C ATOM 354 O LYS A 33 3.432 -11.779 3.343 1.00 0.00 O ATOM 355 CB LYS A 33 2.655 -9.064 5.181 1.00 0.00 C ATOM 356 CG LYS A 33 1.568 -10.079 5.511 1.00 0.00 C ATOM 357 CD LYS A 33 0.521 -10.206 4.405 1.00 0.00 C ATOM 358 CE LYS A 33 0.210 -8.895 3.732 1.00 0.00 C ATOM 359 NZ LYS A 33 -0.292 -7.924 4.678 1.00 0.00 N ATOM 0 H LYS A 33 3.996 -7.791 3.383 1.00 0.00 H new ATOM 0 HA LYS A 33 4.457 -10.204 5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.049 -8.655 6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.208 -8.235 4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.027 -11.052 5.684 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.076 -9.789 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.875 -10.916 3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.396 -10.618 4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.109 -8.508 3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.527 -9.054 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.194 -7.538 4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.440 -8.382 5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.397 -7.152 4.782 1.00 0.00 H new ATOM 371 N ASN A 34 2.758 -9.947 2.206 1.00 0.00 N ATOM 372 CA ASN A 34 2.248 -10.698 1.063 1.00 0.00 C ATOM 373 C ASN A 34 3.317 -11.632 0.504 1.00 0.00 C ATOM 374 O ASN A 34 3.043 -12.799 0.225 1.00 0.00 O ATOM 375 CB ASN A 34 1.768 -9.738 -0.028 1.00 0.00 C ATOM 376 CG ASN A 34 0.681 -10.334 -0.903 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.270 -11.027 -0.293 1.00 0.00 O flip ATOM 378 ND2 ASN A 34 0.695 -10.165 -2.119 1.00 0.00 N flip ATOM 0 H ASN A 34 2.653 -8.936 2.125 1.00 0.00 H new ATOM 0 HA ASN A 34 1.407 -11.303 1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.394 -8.826 0.437 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.615 -9.453 -0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.445 -9.625 -2.550 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.044 -10.565 -2.698 1.00 0.00 H new ATOM 385 N ARG A 35 4.538 -11.117 0.359 1.00 0.00 N ATOM 386 CA ARG A 35 5.654 -11.914 -0.151 1.00 0.00 C ATOM 387 C ARG A 35 5.893 -13.154 0.719 1.00 0.00 C ATOM 388 O ARG A 35 6.399 -14.165 0.236 1.00 0.00 O ATOM 389 CB ARG A 35 6.937 -11.074 -0.207 1.00 0.00 C ATOM 390 CG ARG A 35 6.894 -9.942 -1.224 1.00 0.00 C ATOM 391 CD ARG A 35 7.621 -10.313 -2.508 1.00 0.00 C ATOM 392 NE ARG A 35 6.696 -10.739 -3.562 1.00 0.00 N ATOM 393 CZ ARG A 35 7.070 -11.076 -4.791 1.00 0.00 C ATOM 394 NH1 ARG A 35 8.341 -11.038 -5.136 1.00 0.00 N ATOM 395 NH2 ARG A 35 6.167 -11.451 -5.674 1.00 0.00 N ATOM 0 H ARG A 35 4.779 -10.153 0.587 1.00 0.00 H new ATOM 0 HA ARG A 35 5.392 -12.239 -1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.127 -10.654 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.777 -11.728 -0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.857 -9.696 -1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.347 -9.049 -0.794 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.199 -9.457 -2.857 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.331 -11.115 -2.304 1.00 0.00 H new ATOM 0 HE ARG A 35 5.702 -10.779 -3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.045 -10.748 -4.457 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.621 -11.298 -6.082 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.181 -11.482 -5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.454 -11.710 -6.618 1.00 0.00 H new ATOM 409 N LYS A 36 5.529 -13.063 2.002 1.00 0.00 N ATOM 410 CA LYS A 36 5.704 -14.169 2.941 1.00 0.00 C ATOM 411 C LYS A 36 4.591 -15.201 2.800 1.00 0.00 C ATOM 412 O LYS A 36 4.848 -16.406 2.750 1.00 0.00 O ATOM 413 CB LYS A 36 5.726 -13.632 4.372 1.00 0.00 C ATOM 414 CG LYS A 36 6.805 -12.599 4.629 1.00 0.00 C ATOM 415 CD LYS A 36 6.649 -11.972 6.005 1.00 0.00 C ATOM 416 CE LYS A 36 7.832 -12.291 6.907 1.00 0.00 C ATOM 417 NZ LYS A 36 7.915 -13.749 7.220 1.00 0.00 N ATOM 0 H LYS A 36 5.109 -12.229 2.413 1.00 0.00 H new ATOM 0 HA LYS A 36 6.651 -14.658 2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.755 -13.191 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.866 -14.466 5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.786 -13.067 4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.758 -11.823 3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.550 -10.891 5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.731 -12.334 6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.755 -11.970 6.423 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.745 -11.725 7.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.724 -13.923 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.038 -14.054 7.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.041 -14.287 6.339 1.00 0.00 H new ATOM 431 N LEU A 37 3.351 -14.718 2.740 1.00 0.00 N ATOM 432 CA LEU A 37 2.183 -15.595 2.602 1.00 0.00 C ATOM 433 C LEU A 37 2.398 -16.661 1.516 1.00 0.00 C ATOM 434 O LEU A 37 1.823 -17.751 1.588 1.00 0.00 O ATOM 435 CB LEU A 37 0.936 -14.765 2.280 1.00 0.00 C ATOM 436 CG LEU A 37 0.284 -14.077 3.481 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.846 -13.170 3.026 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.233 -15.107 4.472 1.00 0.00 C ATOM 0 H LEU A 37 3.126 -13.724 2.785 1.00 0.00 H new ATOM 0 HA LEU A 37 2.042 -16.110 3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.205 -14.004 1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.198 -15.415 1.809 1.00 0.00 H new ATOM 0 HG LEU A 37 1.040 -13.468 3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.298 -12.689 3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.453 -12.408 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.599 -13.761 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.693 -14.598 5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.973 -15.742 3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.596 -15.721 4.824 1.00 0.00 H new ATOM 469 N GLU A 39 4.746 -18.572 1.115 1.00 0.00 N ATOM 470 CA GLU A 39 5.319 -19.778 1.710 1.00 0.00 C ATOM 471 C GLU A 39 4.212 -20.716 2.184 1.00 0.00 C ATOM 472 O GLU A 39 4.374 -21.938 2.193 1.00 0.00 O ATOM 473 CB GLU A 39 6.237 -19.407 2.871 1.00 0.00 C ATOM 474 CG GLU A 39 7.675 -19.136 2.449 1.00 0.00 C ATOM 475 CD GLU A 39 7.780 -18.077 1.369 1.00 0.00 C ATOM 476 OE1 GLU A 39 7.759 -16.875 1.711 1.00 0.00 O ATOM 477 OE2 GLU A 39 7.880 -18.451 0.181 1.00 0.00 O ATOM 0 HA GLU A 39 5.907 -20.296 0.952 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.840 -18.522 3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.228 -20.215 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.251 -18.820 3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.124 -20.062 2.089 1.00 0.00 H new ATOM 484 N ILE A 40 3.080 -20.127 2.564 1.00 0.00 N ATOM 485 CA ILE A 40 1.923 -20.892 3.030 1.00 0.00 C ATOM 486 C ILE A 40 0.876 -21.049 1.923 1.00 0.00 C ATOM 487 O ILE A 40 0.156 -22.047 1.881 1.00 0.00 O ATOM 488 CB ILE A 40 1.266 -20.232 4.264 1.00 0.00 C ATOM 489 CG1 ILE A 40 2.324 -19.871 5.310 1.00 0.00 C ATOM 490 CG2 ILE A 40 0.220 -21.159 4.868 1.00 0.00 C ATOM 491 CD1 ILE A 40 1.793 -19.006 6.433 1.00 0.00 C ATOM 0 H ILE A 40 2.938 -19.117 2.558 1.00 0.00 H new ATOM 0 HA ILE A 40 2.293 -21.878 3.313 1.00 0.00 H new ATOM 0 HB ILE A 40 0.774 -19.315 3.941 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.734 -20.789 5.732 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.146 -19.351 4.819 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.233 -20.680 5.736 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.550 -21.370 4.127 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.694 -22.091 5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.597 -18.790 7.137 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.409 -18.072 6.022 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.991 -19.533 6.950 1.00 0.00 H new ATOM 503 N ILE A 41 0.800 -20.054 1.032 1.00 0.00 N ATOM 504 CA ILE A 41 -0.151 -20.061 -0.082 1.00 0.00 C ATOM 505 C ILE A 41 -1.559 -20.444 0.377 1.00 0.00 C ATOM 506 O ILE A 41 -2.493 -19.648 0.271 1.00 0.00 O ATOM 507 CB ILE A 41 0.315 -21.007 -1.218 1.00 0.00 C ATOM 508 CG1 ILE A 41 0.026 -20.372 -2.580 1.00 0.00 C ATOM 509 CG2 ILE A 41 -0.347 -22.377 -1.115 1.00 0.00 C ATOM 510 CD1 ILE A 41 0.355 -21.269 -3.754 1.00 0.00 C ATOM 0 H ILE A 41 1.394 -19.225 1.064 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.186 -19.044 -0.472 1.00 0.00 H new ATOM 0 HB ILE A 41 1.390 -21.155 -1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.028 -20.100 -2.627 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.598 -19.448 -2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.004 -23.013 -1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.090 -22.834 -0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.429 -22.264 -1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.124 -20.750 -4.684 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.415 -21.521 -3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.237 -22.182 -3.691 1.00 0.00 H new