USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 319 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 1 ALA N :NH3+ -106:sc= 0.0606 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.156 K(o=-0.16,f=-3.2) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -112:sc= 0 (180deg=-0.11) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0541 X(o=-0.054,f=-0.01) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00282 X(o=-0.0028,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -31.736 1.906 -1.431 1.00 0.00 N ATOM 2 CA ALA A 1 -30.425 2.146 -2.107 1.00 0.00 C ATOM 3 C ALA A 1 -30.024 0.926 -2.946 1.00 0.00 C ATOM 4 O ALA A 1 -30.536 -0.162 -2.758 1.00 0.00 O ATOM 5 CB ALA A 1 -29.423 2.368 -0.971 1.00 0.00 C ATOM 0 H1 ALA A 1 -32.478 2.459 -1.906 1.00 0.00 H new ATOM 0 H2 ALA A 1 -31.973 0.895 -1.482 1.00 0.00 H new ATOM 0 H3 ALA A 1 -31.671 2.197 -0.435 1.00 0.00 H new ATOM 0 HA ALA A 1 -30.466 2.997 -2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -28.433 2.551 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -29.731 3.229 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -29.390 1.482 -0.336 1.00 0.00 H new ATOM 10 N SER A 2 -29.108 1.100 -3.865 1.00 0.00 N ATOM 11 CA SER A 2 -28.668 -0.049 -4.717 1.00 0.00 C ATOM 12 C SER A 2 -27.698 -0.947 -3.941 1.00 0.00 C ATOM 13 O SER A 2 -27.003 -0.499 -3.046 1.00 0.00 O ATOM 14 CB SER A 2 -27.963 0.585 -5.918 1.00 0.00 C ATOM 15 OG SER A 2 -27.543 -0.439 -6.812 1.00 0.00 O ATOM 0 H SER A 2 -28.645 1.987 -4.063 1.00 0.00 H new ATOM 0 HA SER A 2 -29.507 -0.675 -5.022 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.637 1.274 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.104 1.167 -5.584 1.00 0.00 H new ATOM 0 HG SER A 2 -27.093 -0.035 -7.583 1.00 0.00 H new ATOM 21 N ARG A 3 -27.646 -2.210 -4.282 1.00 0.00 N ATOM 22 CA ARG A 3 -26.719 -3.147 -3.573 1.00 0.00 C ATOM 23 C ARG A 3 -25.483 -3.442 -4.440 1.00 0.00 C ATOM 24 O ARG A 3 -24.422 -3.745 -3.930 1.00 0.00 O ATOM 25 CB ARG A 3 -27.540 -4.421 -3.325 1.00 0.00 C ATOM 26 CG ARG A 3 -27.706 -5.216 -4.627 1.00 0.00 C ATOM 27 CD ARG A 3 -28.745 -6.324 -4.425 1.00 0.00 C ATOM 28 NE ARG A 3 -27.996 -7.445 -3.787 1.00 0.00 N ATOM 29 CZ ARG A 3 -28.029 -7.602 -2.490 1.00 0.00 C ATOM 30 NH1 ARG A 3 -29.121 -8.029 -1.912 1.00 0.00 N ATOM 31 NH2 ARG A 3 -26.970 -7.329 -1.773 1.00 0.00 N ATOM 0 H ARG A 3 -28.206 -2.634 -5.022 1.00 0.00 H new ATOM 0 HA ARG A 3 -26.345 -2.726 -2.640 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -27.046 -5.039 -2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -28.519 -4.157 -2.926 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -28.020 -4.552 -5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -26.751 -5.649 -4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -29.564 -5.986 -3.791 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -29.183 -6.632 -5.374 1.00 0.00 H new ATOM 0 HE ARG A 3 -27.457 -8.090 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -29.946 -8.239 -2.473 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -29.148 -8.152 -0.900 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -26.120 -6.994 -2.226 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -26.994 -7.451 -0.761 1.00 0.00 H new ATOM 45 N ALA A 4 -25.611 -3.352 -5.746 1.00 0.00 N ATOM 46 CA ALA A 4 -24.443 -3.623 -6.641 1.00 0.00 C ATOM 47 C ALA A 4 -23.515 -2.403 -6.692 1.00 0.00 C ATOM 48 O ALA A 4 -22.307 -2.537 -6.671 1.00 0.00 O ATOM 49 CB ALA A 4 -25.046 -3.896 -8.021 1.00 0.00 C ATOM 0 H ALA A 4 -26.475 -3.102 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 4 -23.844 -4.462 -6.287 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -24.247 -4.104 -8.733 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -25.713 -4.756 -7.963 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -25.608 -3.023 -8.352 1.00 0.00 H new ATOM 55 N ALA A 5 -24.071 -1.217 -6.759 1.00 0.00 N ATOM 56 CA ALA A 5 -23.221 0.018 -6.809 1.00 0.00 C ATOM 57 C ALA A 5 -22.356 0.123 -5.546 1.00 0.00 C ATOM 58 O ALA A 5 -21.188 0.454 -5.614 1.00 0.00 O ATOM 59 CB ALA A 5 -24.211 1.184 -6.880 1.00 0.00 C ATOM 0 H ALA A 5 -25.077 -1.049 -6.781 1.00 0.00 H new ATOM 0 HA ALA A 5 -22.539 0.011 -7.659 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -23.663 2.125 -6.919 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -24.826 1.085 -7.774 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -24.850 1.173 -5.997 1.00 0.00 H new ATOM 65 N LEU A 6 -22.923 -0.165 -4.398 1.00 0.00 N ATOM 66 CA LEU A 6 -22.140 -0.089 -3.122 1.00 0.00 C ATOM 67 C LEU A 6 -20.883 -0.969 -3.196 1.00 0.00 C ATOM 68 O LEU A 6 -19.875 -0.665 -2.586 1.00 0.00 O ATOM 69 CB LEU A 6 -23.091 -0.605 -2.033 1.00 0.00 C ATOM 70 CG LEU A 6 -23.453 0.530 -1.065 1.00 0.00 C ATOM 71 CD1 LEU A 6 -22.177 1.127 -0.462 1.00 0.00 C ATOM 72 CD2 LEU A 6 -24.222 1.622 -1.816 1.00 0.00 C ATOM 0 H LEU A 6 -23.896 -0.450 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 6 -21.798 0.926 -2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -23.996 -1.006 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -22.621 -1.423 -1.487 1.00 0.00 H new ATOM 0 HG LEU A 6 -24.076 0.131 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -22.441 1.932 0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -21.633 0.353 0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -21.548 1.522 -1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -24.478 2.427 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -23.601 2.017 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -25.135 1.200 -2.236 1.00 0.00 H new ATOM 84 N ILE A 7 -20.931 -2.051 -3.942 1.00 0.00 N ATOM 85 CA ILE A 7 -19.732 -2.943 -4.057 1.00 0.00 C ATOM 86 C ILE A 7 -18.555 -2.162 -4.657 1.00 0.00 C ATOM 87 O ILE A 7 -17.458 -2.184 -4.132 1.00 0.00 O ATOM 88 CB ILE A 7 -20.153 -4.089 -4.990 1.00 0.00 C ATOM 89 CG1 ILE A 7 -21.269 -4.910 -4.332 1.00 0.00 C ATOM 90 CG2 ILE A 7 -18.951 -5.001 -5.263 1.00 0.00 C ATOM 91 CD1 ILE A 7 -21.882 -5.862 -5.363 1.00 0.00 C ATOM 0 H ILE A 7 -21.747 -2.353 -4.474 1.00 0.00 H new ATOM 0 HA ILE A 7 -19.409 -3.320 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 7 -20.514 -3.669 -5.929 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -20.870 -5.477 -3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -22.036 -4.246 -3.934 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -19.253 -5.813 -5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -18.156 -4.424 -5.736 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -18.588 -5.416 -4.323 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -22.675 -6.445 -4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -22.296 -5.285 -6.190 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -21.112 -6.535 -5.740 1.00 0.00 H new ATOM 103 N GLU A 8 -18.779 -1.469 -5.749 1.00 0.00 N ATOM 104 CA GLU A 8 -17.674 -0.678 -6.383 1.00 0.00 C ATOM 105 C GLU A 8 -17.247 0.470 -5.459 1.00 0.00 C ATOM 106 O GLU A 8 -16.075 0.771 -5.340 1.00 0.00 O ATOM 107 CB GLU A 8 -18.265 -0.132 -7.687 1.00 0.00 C ATOM 108 CG GLU A 8 -17.140 0.427 -8.571 1.00 0.00 C ATOM 109 CD GLU A 8 -17.557 1.781 -9.157 1.00 0.00 C ATOM 110 OE1 GLU A 8 -18.029 2.617 -8.400 1.00 0.00 O ATOM 111 OE2 GLU A 8 -17.392 1.962 -10.353 1.00 0.00 O ATOM 0 H GLU A 8 -19.678 -1.417 -6.228 1.00 0.00 H new ATOM 0 HA GLU A 8 -16.787 -1.284 -6.566 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -18.797 -0.923 -8.216 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -18.992 0.650 -7.469 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -16.228 0.541 -7.985 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -16.917 -0.273 -9.376 1.00 0.00 H new ATOM 118 N GLU A 9 -18.190 1.109 -4.804 1.00 0.00 N ATOM 119 CA GLU A 9 -17.843 2.239 -3.881 1.00 0.00 C ATOM 120 C GLU A 9 -16.826 1.788 -2.818 1.00 0.00 C ATOM 121 O GLU A 9 -16.011 2.568 -2.364 1.00 0.00 O ATOM 122 CB GLU A 9 -19.168 2.637 -3.224 1.00 0.00 C ATOM 123 CG GLU A 9 -19.873 3.691 -4.087 1.00 0.00 C ATOM 124 CD GLU A 9 -21.385 3.446 -4.074 1.00 0.00 C ATOM 125 OE1 GLU A 9 -21.968 3.514 -3.006 1.00 0.00 O ATOM 126 OE2 GLU A 9 -21.934 3.197 -5.135 1.00 0.00 O ATOM 0 H GLU A 9 -19.185 0.896 -4.869 1.00 0.00 H new ATOM 0 HA GLU A 9 -17.383 3.071 -4.414 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -19.806 1.761 -3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -18.986 3.033 -2.225 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -19.654 4.690 -3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -19.497 3.648 -5.109 1.00 0.00 H new ATOM 133 N GLY A 10 -16.864 0.537 -2.423 1.00 0.00 N ATOM 134 CA GLY A 10 -15.897 0.042 -1.397 1.00 0.00 C ATOM 135 C GLY A 10 -14.733 -0.679 -2.086 1.00 0.00 C ATOM 136 O GLY A 10 -13.594 -0.545 -1.685 1.00 0.00 O ATOM 0 H GLY A 10 -17.523 -0.161 -2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -15.521 0.877 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.400 -0.636 -0.707 1.00 0.00 H new ATOM 140 N GLN A 11 -15.013 -1.449 -3.115 1.00 0.00 N ATOM 141 CA GLN A 11 -13.924 -2.190 -3.831 1.00 0.00 C ATOM 142 C GLN A 11 -12.841 -1.224 -4.327 1.00 0.00 C ATOM 143 O GLN A 11 -11.664 -1.518 -4.240 1.00 0.00 O ATOM 144 CB GLN A 11 -14.609 -2.881 -5.015 1.00 0.00 C ATOM 145 CG GLN A 11 -13.614 -3.823 -5.707 1.00 0.00 C ATOM 146 CD GLN A 11 -13.216 -3.252 -7.075 1.00 0.00 C ATOM 147 OE1 GLN A 11 -13.221 -2.051 -7.276 1.00 0.00 O ATOM 148 NE2 GLN A 11 -12.867 -4.069 -8.033 1.00 0.00 N ATOM 0 H GLN A 11 -15.951 -1.595 -3.489 1.00 0.00 H new ATOM 0 HA GLN A 11 -13.428 -2.905 -3.174 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -15.477 -3.443 -4.669 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.973 -2.136 -5.723 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -12.728 -3.950 -5.085 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -14.061 -4.810 -5.831 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.862 -5.076 -7.868 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.600 -3.700 -8.946 1.00 0.00 H new ATOM 157 N ARG A 12 -13.222 -0.080 -4.847 1.00 0.00 N ATOM 158 CA ARG A 12 -12.199 0.896 -5.345 1.00 0.00 C ATOM 159 C ARG A 12 -11.236 1.280 -4.213 1.00 0.00 C ATOM 160 O ARG A 12 -10.031 1.205 -4.363 1.00 0.00 O ATOM 161 CB ARG A 12 -12.992 2.119 -5.816 1.00 0.00 C ATOM 162 CG ARG A 12 -12.140 2.929 -6.795 1.00 0.00 C ATOM 163 CD ARG A 12 -12.585 4.394 -6.778 1.00 0.00 C ATOM 164 NE ARG A 12 -12.077 4.965 -8.058 1.00 0.00 N ATOM 165 CZ ARG A 12 -12.917 5.397 -8.960 1.00 0.00 C ATOM 166 NH1 ARG A 12 -13.498 4.551 -9.772 1.00 0.00 N ATOM 167 NH2 ARG A 12 -13.178 6.675 -9.049 1.00 0.00 N ATOM 0 H ARG A 12 -14.192 0.219 -4.948 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.595 0.477 -6.149 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -13.918 1.803 -6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.271 2.736 -4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.087 2.856 -6.522 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.238 2.521 -7.801 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -13.670 4.476 -6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.172 4.922 -5.919 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.073 5.018 -8.229 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -13.295 3.554 -9.701 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -14.154 4.889 -10.476 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.726 7.333 -8.414 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.834 7.014 -9.753 1.00 0.00 H new ATOM 181 N ILE A 13 -11.761 1.679 -3.080 1.00 0.00 N ATOM 182 CA ILE A 13 -10.877 2.057 -1.935 1.00 0.00 C ATOM 183 C ILE A 13 -10.239 0.798 -1.336 1.00 0.00 C ATOM 184 O ILE A 13 -9.081 0.804 -0.970 1.00 0.00 O ATOM 185 CB ILE A 13 -11.795 2.753 -0.919 1.00 0.00 C ATOM 186 CG1 ILE A 13 -12.155 4.152 -1.435 1.00 0.00 C ATOM 187 CG2 ILE A 13 -11.076 2.884 0.429 1.00 0.00 C ATOM 188 CD1 ILE A 13 -13.634 4.193 -1.824 1.00 0.00 C ATOM 0 H ILE A 13 -12.762 1.759 -2.899 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.061 2.713 -2.237 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.701 2.160 -0.790 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.950 4.897 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.535 4.403 -2.296 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.732 3.378 1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.815 1.893 0.800 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.168 3.474 0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -13.886 5.188 -2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -13.825 3.459 -2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -14.246 3.961 -0.952 1.00 0.00 H new ATOM 200 N ALA A 14 -10.981 -0.284 -1.241 1.00 0.00 N ATOM 201 CA ALA A 14 -10.408 -1.546 -0.674 1.00 0.00 C ATOM 202 C ALA A 14 -9.160 -1.966 -1.465 1.00 0.00 C ATOM 203 O ALA A 14 -8.118 -2.236 -0.896 1.00 0.00 O ATOM 204 CB ALA A 14 -11.512 -2.596 -0.817 1.00 0.00 C ATOM 0 H ALA A 14 -11.957 -0.345 -1.532 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.101 -1.423 0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.161 -3.549 -0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.394 -2.275 -0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.768 -2.713 -1.870 1.00 0.00 H new ATOM 210 N GLU A 15 -9.257 -2.013 -2.774 1.00 0.00 N ATOM 211 CA GLU A 15 -8.072 -2.404 -3.603 1.00 0.00 C ATOM 212 C GLU A 15 -6.988 -1.322 -3.511 1.00 0.00 C ATOM 213 O GLU A 15 -5.819 -1.620 -3.349 1.00 0.00 O ATOM 214 CB GLU A 15 -8.597 -2.526 -5.039 1.00 0.00 C ATOM 215 CG GLU A 15 -8.364 -3.952 -5.553 1.00 0.00 C ATOM 216 CD GLU A 15 -9.693 -4.712 -5.591 1.00 0.00 C ATOM 217 OE1 GLU A 15 -10.116 -5.179 -4.545 1.00 0.00 O ATOM 218 OE2 GLU A 15 -10.263 -4.818 -6.664 1.00 0.00 O ATOM 0 H GLU A 15 -10.103 -1.798 -3.302 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.623 -3.337 -3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.660 -2.287 -5.070 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.090 -1.809 -5.684 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.923 -3.922 -6.549 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.656 -4.471 -4.906 1.00 0.00 H new ATOM 225 N MET A 16 -7.370 -0.068 -3.605 1.00 0.00 N ATOM 226 CA MET A 16 -6.363 1.039 -3.515 1.00 0.00 C ATOM 227 C MET A 16 -5.656 1.006 -2.153 1.00 0.00 C ATOM 228 O MET A 16 -4.464 1.242 -2.059 1.00 0.00 O ATOM 229 CB MET A 16 -7.169 2.333 -3.669 1.00 0.00 C ATOM 230 CG MET A 16 -7.346 2.652 -5.155 1.00 0.00 C ATOM 231 SD MET A 16 -8.386 4.122 -5.338 1.00 0.00 S ATOM 232 CE MET A 16 -7.428 4.918 -6.651 1.00 0.00 C ATOM 0 H MET A 16 -8.334 0.236 -3.740 1.00 0.00 H new ATOM 0 HA MET A 16 -5.589 0.950 -4.278 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.143 2.226 -3.191 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.657 3.155 -3.169 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.375 2.821 -5.620 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.802 1.805 -5.668 1.00 0.00 H new ATOM 0 HE1 MET A 16 -7.900 5.862 -6.925 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.414 5.108 -6.298 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.392 4.264 -7.522 1.00 0.00 H new ATOM 242 N LEU A 17 -6.379 0.705 -1.100 1.00 0.00 N ATOM 243 CA LEU A 17 -5.753 0.644 0.257 1.00 0.00 C ATOM 244 C LEU A 17 -4.761 -0.523 0.335 1.00 0.00 C ATOM 245 O LEU A 17 -3.735 -0.433 0.981 1.00 0.00 O ATOM 246 CB LEU A 17 -6.919 0.431 1.230 1.00 0.00 C ATOM 247 CG LEU A 17 -6.547 0.984 2.609 1.00 0.00 C ATOM 248 CD1 LEU A 17 -7.782 1.611 3.260 1.00 0.00 C ATOM 249 CD2 LEU A 17 -6.030 -0.154 3.493 1.00 0.00 C ATOM 0 H LEU A 17 -7.378 0.499 -1.123 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.192 1.549 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.813 0.930 0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.154 -0.631 1.304 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.771 1.741 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.516 2.004 4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.152 2.422 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.559 0.854 3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.765 0.239 4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.807 -0.911 3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.150 -0.602 3.032 1.00 0.00 H new ATOM 261 N LYS A 18 -5.057 -1.612 -0.328 1.00 0.00 N ATOM 262 CA LYS A 18 -4.133 -2.790 -0.307 1.00 0.00 C ATOM 263 C LYS A 18 -2.850 -2.472 -1.086 1.00 0.00 C ATOM 264 O LYS A 18 -1.755 -2.760 -0.638 1.00 0.00 O ATOM 265 CB LYS A 18 -4.912 -3.920 -0.985 1.00 0.00 C ATOM 266 CG LYS A 18 -4.239 -5.262 -0.684 1.00 0.00 C ATOM 267 CD LYS A 18 -5.173 -6.123 0.170 1.00 0.00 C ATOM 268 CE LYS A 18 -4.778 -7.597 0.037 1.00 0.00 C ATOM 269 NZ LYS A 18 -5.412 -8.060 -1.233 1.00 0.00 N ATOM 0 H LYS A 18 -5.902 -1.738 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.829 -3.058 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.942 -3.930 -0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.950 -3.754 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.001 -5.778 -1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.297 -5.099 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.116 -5.814 1.214 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.206 -5.983 -0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.695 -7.713 0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.132 -8.178 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.165 -8.744 -1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.819 -7.245 -1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.695 -8.514 -1.834 1.00 0.00 H new ATOM 283 N SER A 19 -2.979 -1.873 -2.247 1.00 0.00 N ATOM 284 CA SER A 19 -1.772 -1.524 -3.065 1.00 0.00 C ATOM 285 C SER A 19 -0.878 -0.535 -2.301 1.00 0.00 C ATOM 286 O SER A 19 0.336 -0.632 -2.333 1.00 0.00 O ATOM 287 CB SER A 19 -2.327 -0.872 -4.334 1.00 0.00 C ATOM 288 OG SER A 19 -1.375 -0.994 -5.385 1.00 0.00 O ATOM 0 H SER A 19 -3.872 -1.610 -2.665 1.00 0.00 H new ATOM 0 HA SER A 19 -1.160 -2.398 -3.288 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.264 -1.349 -4.621 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.548 0.179 -4.149 1.00 0.00 H new ATOM 0 HG SER A 19 -1.730 -0.578 -6.198 1.00 0.00 H new ATOM 294 N LYS A 20 -1.473 0.411 -1.614 1.00 0.00 N ATOM 295 CA LYS A 20 -0.669 1.410 -0.842 1.00 0.00 C ATOM 296 C LYS A 20 0.084 0.722 0.307 1.00 0.00 C ATOM 297 O LYS A 20 1.225 1.040 0.582 1.00 0.00 O ATOM 298 CB LYS A 20 -1.693 2.410 -0.296 1.00 0.00 C ATOM 299 CG LYS A 20 -0.973 3.667 0.199 1.00 0.00 C ATOM 300 CD LYS A 20 -1.438 3.998 1.620 1.00 0.00 C ATOM 301 CE LYS A 20 -1.796 5.485 1.710 1.00 0.00 C ATOM 302 NZ LYS A 20 -2.825 5.579 2.786 1.00 0.00 N ATOM 0 H LYS A 20 -2.484 0.534 -1.555 1.00 0.00 H new ATOM 0 HA LYS A 20 0.084 1.897 -1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.410 2.672 -1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.258 1.958 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.106 3.510 0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.181 4.504 -0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.303 3.389 1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.652 3.759 2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.919 6.086 1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.185 5.854 0.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.116 6.571 2.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.652 5.003 2.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.425 5.229 3.680 1.00 0.00 H new ATOM 316 N ILE A 21 -0.545 -0.217 0.974 1.00 0.00 N ATOM 317 CA ILE A 21 0.142 -0.926 2.103 1.00 0.00 C ATOM 318 C ILE A 21 1.295 -1.787 1.565 1.00 0.00 C ATOM 319 O ILE A 21 2.315 -1.940 2.210 1.00 0.00 O ATOM 320 CB ILE A 21 -0.943 -1.798 2.758 1.00 0.00 C ATOM 321 CG1 ILE A 21 -1.865 -0.912 3.605 1.00 0.00 C ATOM 322 CG2 ILE A 21 -0.292 -2.854 3.660 1.00 0.00 C ATOM 323 CD1 ILE A 21 -3.067 -1.730 4.089 1.00 0.00 C ATOM 0 H ILE A 21 -1.500 -0.523 0.787 1.00 0.00 H new ATOM 0 HA ILE A 21 0.580 -0.232 2.821 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.520 -2.296 1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.318 -0.512 4.459 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.206 -0.059 3.018 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.067 -3.467 4.120 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.365 -3.487 3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.289 -2.359 4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.720 -1.097 4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.620 -2.108 3.229 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.718 -2.568 4.692 1.00 0.00 H new ATOM 335 N GLN A 22 1.139 -2.340 0.390 1.00 0.00 N ATOM 336 CA GLN A 22 2.224 -3.190 -0.198 1.00 0.00 C ATOM 337 C GLN A 22 3.477 -2.343 -0.466 1.00 0.00 C ATOM 338 O GLN A 22 4.578 -2.734 -0.129 1.00 0.00 O ATOM 339 CB GLN A 22 1.649 -3.731 -1.513 1.00 0.00 C ATOM 340 CG GLN A 22 2.165 -5.155 -1.754 1.00 0.00 C ATOM 341 CD GLN A 22 3.552 -5.102 -2.403 1.00 0.00 C ATOM 342 OE1 GLN A 22 4.523 -5.545 -1.823 1.00 0.00 O ATOM 343 NE2 GLN A 22 3.688 -4.579 -3.591 1.00 0.00 N ATOM 0 H GLN A 22 0.306 -2.241 -0.191 1.00 0.00 H new ATOM 0 HA GLN A 22 2.522 -3.995 0.474 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.560 -3.730 -1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.938 -3.084 -2.341 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.216 -5.698 -0.810 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.473 -5.698 -2.397 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.874 -4.206 -4.080 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.608 -4.543 -4.030 1.00 0.00 H new ATOM 352 N GLY A 23 3.312 -1.186 -1.063 1.00 0.00 N ATOM 353 CA GLY A 23 4.486 -0.306 -1.350 1.00 0.00 C ATOM 354 C GLY A 23 5.123 0.157 -0.035 1.00 0.00 C ATOM 355 O GLY A 23 6.331 0.244 0.078 1.00 0.00 O ATOM 0 H GLY A 23 2.411 -0.814 -1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.219 -0.846 -1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.170 0.558 -1.935 1.00 0.00 H new ATOM 359 N LEU A 24 4.319 0.449 0.960 1.00 0.00 N ATOM 360 CA LEU A 24 4.878 0.902 2.274 1.00 0.00 C ATOM 361 C LEU A 24 5.731 -0.210 2.898 1.00 0.00 C ATOM 362 O LEU A 24 6.801 0.041 3.418 1.00 0.00 O ATOM 363 CB LEU A 24 3.656 1.202 3.148 1.00 0.00 C ATOM 364 CG LEU A 24 4.071 2.092 4.324 1.00 0.00 C ATOM 365 CD1 LEU A 24 2.976 3.125 4.597 1.00 0.00 C ATOM 366 CD2 LEU A 24 4.277 1.227 5.572 1.00 0.00 C ATOM 0 H LEU A 24 3.301 0.393 0.919 1.00 0.00 H new ATOM 0 HA LEU A 24 5.523 1.774 2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.887 1.699 2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.223 0.272 3.517 1.00 0.00 H new ATOM 0 HG LEU A 24 5.001 2.605 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.273 3.757 5.434 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.829 3.742 3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.045 2.613 4.841 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.572 1.860 6.409 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.347 0.713 5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.058 0.492 5.380 1.00 0.00 H new ATOM 378 N LEU A 25 5.268 -1.437 2.839 1.00 0.00 N ATOM 379 CA LEU A 25 6.054 -2.572 3.418 1.00 0.00 C ATOM 380 C LEU A 25 7.377 -2.746 2.659 1.00 0.00 C ATOM 381 O LEU A 25 8.417 -2.965 3.251 1.00 0.00 O ATOM 382 CB LEU A 25 5.166 -3.811 3.244 1.00 0.00 C ATOM 383 CG LEU A 25 4.590 -4.225 4.601 1.00 0.00 C ATOM 384 CD1 LEU A 25 3.286 -3.466 4.858 1.00 0.00 C ATOM 385 CD2 LEU A 25 4.309 -5.730 4.599 1.00 0.00 C ATOM 0 H LEU A 25 4.379 -1.701 2.414 1.00 0.00 H new ATOM 0 HA LEU A 25 6.309 -2.401 4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.358 -3.596 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.746 -4.630 2.819 1.00 0.00 H new ATOM 0 HG LEU A 25 5.309 -3.989 5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.877 -3.762 5.824 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.483 -2.394 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.567 -3.701 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.899 -6.025 5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.591 -5.965 3.813 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.236 -6.273 4.418 1.00 0.00 H new ATOM 397 N GLN A 26 7.343 -2.643 1.350 1.00 0.00 N ATOM 398 CA GLN A 26 8.601 -2.794 0.554 1.00 0.00 C ATOM 399 C GLN A 26 9.554 -1.629 0.853 1.00 0.00 C ATOM 400 O GLN A 26 10.749 -1.815 0.991 1.00 0.00 O ATOM 401 CB GLN A 26 8.159 -2.769 -0.914 1.00 0.00 C ATOM 402 CG GLN A 26 9.093 -3.657 -1.746 1.00 0.00 C ATOM 403 CD GLN A 26 9.964 -2.786 -2.658 1.00 0.00 C ATOM 404 OE1 GLN A 26 10.540 -1.810 -2.220 1.00 0.00 O ATOM 405 NE2 GLN A 26 10.087 -3.102 -3.919 1.00 0.00 N ATOM 0 H GLN A 26 6.502 -2.462 0.802 1.00 0.00 H new ATOM 0 HA GLN A 26 9.134 -3.714 0.796 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.131 -3.122 -1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.178 -1.747 -1.293 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.724 -4.254 -1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.508 -4.355 -2.345 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.604 -3.921 -4.289 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.666 -2.530 -4.534 1.00 0.00 H new ATOM 414 N GLN A 27 9.030 -0.432 0.965 1.00 0.00 N ATOM 415 CA GLN A 27 9.898 0.747 1.267 1.00 0.00 C ATOM 416 C GLN A 27 10.381 0.695 2.721 1.00 0.00 C ATOM 417 O GLN A 27 11.460 1.157 3.040 1.00 0.00 O ATOM 418 CB GLN A 27 9.014 1.975 1.030 1.00 0.00 C ATOM 419 CG GLN A 27 8.953 2.273 -0.470 1.00 0.00 C ATOM 420 CD GLN A 27 8.133 3.542 -0.711 1.00 0.00 C ATOM 421 OE1 GLN A 27 6.946 3.472 -0.967 1.00 0.00 O ATOM 422 NE2 GLN A 27 8.716 4.708 -0.642 1.00 0.00 N ATOM 0 H GLN A 27 8.037 -0.222 0.860 1.00 0.00 H new ATOM 0 HA GLN A 27 10.790 0.769 0.641 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.011 1.796 1.418 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.415 2.835 1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.960 2.399 -0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.504 1.433 -1.000 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.711 4.769 -0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.176 5.558 -0.803 1.00 0.00 H new ATOM 431 N ALA A 28 9.597 0.122 3.601 1.00 0.00 N ATOM 432 CA ALA A 28 10.013 0.023 5.035 1.00 0.00 C ATOM 433 C ALA A 28 11.218 -0.914 5.164 1.00 0.00 C ATOM 434 O ALA A 28 12.119 -0.677 5.946 1.00 0.00 O ATOM 435 CB ALA A 28 8.802 -0.551 5.774 1.00 0.00 C ATOM 0 H ALA A 28 8.685 -0.282 3.388 1.00 0.00 H new ATOM 0 HA ALA A 28 10.309 0.988 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.036 -0.651 6.834 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.951 0.119 5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.555 -1.530 5.363 1.00 0.00 H new ATOM 441 N SER A 29 11.241 -1.968 4.390 1.00 0.00 N ATOM 442 CA SER A 29 12.387 -2.927 4.444 1.00 0.00 C ATOM 443 C SER A 29 13.618 -2.310 3.768 1.00 0.00 C ATOM 444 O SER A 29 14.718 -2.382 4.281 1.00 0.00 O ATOM 445 CB SER A 29 11.915 -4.164 3.675 1.00 0.00 C ATOM 446 OG SER A 29 10.915 -4.838 4.432 1.00 0.00 O ATOM 0 H SER A 29 10.511 -2.208 3.719 1.00 0.00 H new ATOM 0 HA SER A 29 12.671 -3.173 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.516 -3.872 2.704 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.756 -4.832 3.487 1.00 0.00 H new ATOM 0 HG SER A 29 10.610 -5.629 3.940 1.00 0.00 H new ATOM 452 N LYS A 30 13.436 -1.696 2.622 1.00 0.00 N ATOM 453 CA LYS A 30 14.590 -1.062 1.909 1.00 0.00 C ATOM 454 C LYS A 30 15.113 0.142 2.705 1.00 0.00 C ATOM 455 O LYS A 30 16.302 0.397 2.740 1.00 0.00 O ATOM 456 CB LYS A 30 14.032 -0.612 0.554 1.00 0.00 C ATOM 457 CG LYS A 30 15.092 -0.823 -0.531 1.00 0.00 C ATOM 458 CD LYS A 30 15.054 0.345 -1.521 1.00 0.00 C ATOM 459 CE LYS A 30 16.132 0.146 -2.594 1.00 0.00 C ATOM 460 NZ LYS A 30 17.323 0.898 -2.104 1.00 0.00 N ATOM 0 H LYS A 30 12.536 -1.607 2.150 1.00 0.00 H new ATOM 0 HA LYS A 30 15.426 -1.751 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.132 -1.178 0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.745 0.439 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.081 -0.897 -0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.910 -1.762 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.071 0.408 -1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.219 1.286 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 30 16.363 -0.911 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.799 0.524 -3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 18.099 0.805 -2.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.078 1.903 -1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.624 0.512 -1.186 1.00 0.00 H new ATOM 474 N GLN A 31 14.236 0.877 3.348 1.00 0.00 N ATOM 475 CA GLN A 31 14.682 2.061 4.149 1.00 0.00 C ATOM 476 C GLN A 31 15.474 1.610 5.390 1.00 0.00 C ATOM 477 O GLN A 31 16.201 2.383 5.980 1.00 0.00 O ATOM 478 CB GLN A 31 13.390 2.775 4.560 1.00 0.00 C ATOM 479 CG GLN A 31 13.723 4.084 5.283 1.00 0.00 C ATOM 480 CD GLN A 31 13.005 4.118 6.633 1.00 0.00 C ATOM 481 OE1 GLN A 31 12.032 4.826 6.797 1.00 0.00 O ATOM 482 NE2 GLN A 31 13.444 3.379 7.614 1.00 0.00 N ATOM 0 H GLN A 31 13.230 0.707 3.352 1.00 0.00 H new ATOM 0 HA GLN A 31 15.344 2.713 3.579 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.782 2.981 3.679 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.800 2.130 5.211 1.00 0.00 H new ATOM 0 HG2 GLN A 31 14.800 4.167 5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 31 13.417 4.936 4.675 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.261 2.784 7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.970 3.396 8.517 1.00 0.00 H new ATOM 491 N ALA A 32 15.343 0.367 5.789 1.00 0.00 N ATOM 492 CA ALA A 32 16.097 -0.120 6.985 1.00 0.00 C ATOM 493 C ALA A 32 17.503 -0.604 6.587 1.00 0.00 C ATOM 494 O ALA A 32 18.320 -0.902 7.438 1.00 0.00 O ATOM 495 CB ALA A 32 15.266 -1.282 7.531 1.00 0.00 C ATOM 0 H ALA A 32 14.748 -0.329 5.339 1.00 0.00 H new ATOM 0 HA ALA A 32 16.238 0.669 7.724 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.754 -1.696 8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.273 -0.924 7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 32 15.178 -2.056 6.769 1.00 0.00 H new ATOM 501 N GLN A 33 17.792 -0.687 5.307 1.00 0.00 N ATOM 502 CA GLN A 33 19.143 -1.156 4.868 1.00 0.00 C ATOM 503 C GLN A 33 19.993 0.000 4.308 1.00 0.00 C ATOM 504 O GLN A 33 21.044 -0.227 3.740 1.00 0.00 O ATOM 505 CB GLN A 33 18.863 -2.194 3.777 1.00 0.00 C ATOM 506 CG GLN A 33 19.416 -3.556 4.207 1.00 0.00 C ATOM 507 CD GLN A 33 18.359 -4.638 3.972 1.00 0.00 C ATOM 508 OE1 GLN A 33 17.320 -4.635 4.601 1.00 0.00 O ATOM 509 NE2 GLN A 33 18.579 -5.571 3.085 1.00 0.00 N ATOM 0 H GLN A 33 17.150 -0.450 4.551 1.00 0.00 H new ATOM 0 HA GLN A 33 19.712 -1.568 5.702 1.00 0.00 H new ATOM 0 HB2 GLN A 33 17.790 -2.266 3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 33 19.323 -1.883 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 33 20.319 -3.787 3.643 1.00 0.00 H new ATOM 0 HG3 GLN A 33 19.696 -3.530 5.260 1.00 0.00 H new ATOM 0 HE21 GLN A 33 19.451 -5.576 2.555 1.00 0.00 H new ATOM 0 HE22 GLN A 33 17.879 -6.295 2.922 1.00 0.00 H new ATOM 518 N ASP A 34 19.560 1.233 4.458 1.00 0.00 N ATOM 519 CA ASP A 34 20.371 2.376 3.927 1.00 0.00 C ATOM 520 C ASP A 34 20.519 3.486 4.985 1.00 0.00 C ATOM 521 O ASP A 34 20.736 4.638 4.661 1.00 0.00 O ATOM 522 CB ASP A 34 19.601 2.873 2.688 1.00 0.00 C ATOM 523 CG ASP A 34 18.492 3.855 3.093 1.00 0.00 C ATOM 524 OD1 ASP A 34 17.579 3.436 3.783 1.00 0.00 O ATOM 525 OD2 ASP A 34 18.577 5.007 2.701 1.00 0.00 O ATOM 0 H ASP A 34 18.689 1.494 4.920 1.00 0.00 H new ATOM 0 HA ASP A 34 21.387 2.075 3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 34 20.290 3.360 1.997 1.00 0.00 H new ATOM 0 HB3 ASP A 34 19.166 2.024 2.160 1.00 0.00 H new ATOM 530 N ILE A 35 20.422 3.146 6.250 1.00 0.00 N ATOM 531 CA ILE A 35 20.570 4.183 7.320 1.00 0.00 C ATOM 532 C ILE A 35 22.005 4.167 7.870 1.00 0.00 C ATOM 533 O ILE A 35 22.225 4.199 9.068 1.00 0.00 O ATOM 534 CB ILE A 35 19.558 3.799 8.414 1.00 0.00 C ATOM 535 CG1 ILE A 35 18.164 3.599 7.797 1.00 0.00 C ATOM 536 CG2 ILE A 35 19.488 4.911 9.468 1.00 0.00 C ATOM 537 CD1 ILE A 35 17.735 4.860 7.038 1.00 0.00 C ATOM 0 H ILE A 35 20.247 2.199 6.586 1.00 0.00 H new ATOM 0 HA ILE A 35 20.383 5.189 6.946 1.00 0.00 H new ATOM 0 HB ILE A 35 19.882 2.869 8.882 1.00 0.00 H new ATOM 0 HG12 ILE A 35 18.177 2.745 7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 35 17.440 3.373 8.580 1.00 0.00 H new ATOM 0 HG21 ILE A 35 18.770 4.635 10.241 1.00 0.00 H new ATOM 0 HG22 ILE A 35 20.471 5.048 9.918 1.00 0.00 H new ATOM 0 HG23 ILE A 35 19.173 5.841 8.995 1.00 0.00 H new ATOM 0 HD11 ILE A 35 16.746 4.706 6.606 1.00 0.00 H new ATOM 0 HD12 ILE A 35 17.703 5.705 7.726 1.00 0.00 H new ATOM 0 HD13 ILE A 35 18.451 5.067 6.242 1.00 0.00 H new ATOM 549 N GLN A 36 22.986 4.125 7.002 1.00 0.00 N ATOM 550 CA GLN A 36 24.406 4.115 7.464 1.00 0.00 C ATOM 551 C GLN A 36 25.205 5.196 6.719 1.00 0.00 C ATOM 552 O GLN A 36 25.626 4.989 5.596 1.00 0.00 O ATOM 553 CB GLN A 36 24.929 2.714 7.123 1.00 0.00 C ATOM 554 CG GLN A 36 25.953 2.279 8.177 1.00 0.00 C ATOM 555 CD GLN A 36 26.074 0.753 8.179 1.00 0.00 C ATOM 556 OE1 GLN A 36 25.225 0.065 8.710 1.00 0.00 O ATOM 557 NE2 GLN A 36 27.103 0.189 7.607 1.00 0.00 N ATOM 0 H GLN A 36 22.862 4.097 5.990 1.00 0.00 H new ATOM 0 HA GLN A 36 24.500 4.328 8.529 1.00 0.00 H new ATOM 0 HB2 GLN A 36 24.102 2.004 7.089 1.00 0.00 H new ATOM 0 HB3 GLN A 36 25.388 2.716 6.134 1.00 0.00 H new ATOM 0 HG2 GLN A 36 26.922 2.730 7.964 1.00 0.00 H new ATOM 0 HG3 GLN A 36 25.647 2.631 9.162 1.00 0.00 H new ATOM 0 HE21 GLN A 36 27.817 0.764 7.160 1.00 0.00 H new ATOM 0 HE22 GLN A 36 27.193 -0.827 7.607 1.00 0.00 H new ATOM 566 N PRO A 37 25.384 6.322 7.375 1.00 0.00 N ATOM 567 CA PRO A 37 26.141 7.453 6.765 1.00 0.00 C ATOM 568 C PRO A 37 27.639 7.128 6.649 1.00 0.00 C ATOM 569 O PRO A 37 28.356 7.760 5.896 1.00 0.00 O ATOM 570 CB PRO A 37 25.904 8.606 7.739 1.00 0.00 C ATOM 571 CG PRO A 37 25.596 7.950 9.046 1.00 0.00 C ATOM 572 CD PRO A 37 24.911 6.647 8.728 1.00 0.00 C ATOM 0 HA PRO A 37 25.815 7.678 5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 37 26.784 9.245 7.816 1.00 0.00 H new ATOM 0 HB3 PRO A 37 25.079 9.237 7.410 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.509 7.778 9.617 1.00 0.00 H new ATOM 0 HG3 PRO A 37 24.954 8.586 9.656 1.00 0.00 H new ATOM 0 HD2 PRO A 37 25.179 5.869 9.443 1.00 0.00 H new ATOM 0 HD3 PRO A 37 23.826 6.748 8.759 1.00 0.00 H new ATOM 580 N ALA A 38 28.117 6.149 7.385 1.00 0.00 N ATOM 581 CA ALA A 38 29.568 5.784 7.308 1.00 0.00 C ATOM 582 C ALA A 38 29.919 5.281 5.900 1.00 0.00 C ATOM 583 O ALA A 38 31.009 5.509 5.409 1.00 0.00 O ATOM 584 CB ALA A 38 29.755 4.668 8.338 1.00 0.00 C ATOM 0 H ALA A 38 27.565 5.589 8.034 1.00 0.00 H new ATOM 0 HA ALA A 38 30.216 6.637 7.510 1.00 0.00 H new ATOM 0 HB1 ALA A 38 30.796 4.346 8.341 1.00 0.00 H new ATOM 0 HB2 ALA A 38 29.487 5.038 9.328 1.00 0.00 H new ATOM 0 HB3 ALA A 38 29.115 3.824 8.080 1.00 0.00 H new ATOM 590 N MET A 39 29.002 4.605 5.248 1.00 0.00 N ATOM 591 CA MET A 39 29.278 4.094 3.870 1.00 0.00 C ATOM 592 C MET A 39 29.092 5.218 2.843 1.00 0.00 C ATOM 593 O MET A 39 29.938 5.441 1.997 1.00 0.00 O ATOM 594 CB MET A 39 28.253 2.979 3.637 1.00 0.00 C ATOM 595 CG MET A 39 28.735 1.689 4.305 1.00 0.00 C ATOM 596 SD MET A 39 27.481 0.398 4.098 1.00 0.00 S ATOM 597 CE MET A 39 28.318 -0.527 2.786 1.00 0.00 C ATOM 0 H MET A 39 28.075 4.386 5.612 1.00 0.00 H new ATOM 0 HA MET A 39 30.300 3.730 3.765 1.00 0.00 H new ATOM 0 HB2 MET A 39 27.285 3.271 4.044 1.00 0.00 H new ATOM 0 HB3 MET A 39 28.114 2.817 2.568 1.00 0.00 H new ATOM 0 HG2 MET A 39 29.679 1.369 3.863 1.00 0.00 H new ATOM 0 HG3 MET A 39 28.922 1.863 5.365 1.00 0.00 H new ATOM 0 HE1 MET A 39 27.708 -1.384 2.499 1.00 0.00 H new ATOM 0 HE2 MET A 39 28.464 0.120 1.921 1.00 0.00 H new ATOM 0 HE3 MET A 39 29.286 -0.875 3.147 1.00 0.00 H new ATOM 607 N GLN A 40 27.991 5.927 2.913 1.00 0.00 N ATOM 608 CA GLN A 40 27.744 7.040 1.945 1.00 0.00 C ATOM 609 C GLN A 40 27.327 8.312 2.694 1.00 0.00 C ATOM 610 O GLN A 40 26.400 8.238 3.488 1.00 0.00 O ATOM 611 CB GLN A 40 26.605 6.543 1.046 1.00 0.00 C ATOM 612 CG GLN A 40 27.159 5.552 0.013 1.00 0.00 C ATOM 613 CD GLN A 40 26.907 6.083 -1.403 1.00 0.00 C ATOM 614 OE1 GLN A 40 26.284 5.421 -2.210 1.00 0.00 O ATOM 615 NE2 GLN A 40 27.371 7.255 -1.743 1.00 0.00 N ATOM 616 OXT GLN A 40 27.945 9.339 2.463 1.00 0.00 O ATOM 0 H GLN A 40 27.252 5.782 3.601 1.00 0.00 H new ATOM 0 HA GLN A 40 28.635 7.291 1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 40 25.835 6.062 1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 40 26.133 7.386 0.540 1.00 0.00 H new ATOM 0 HG2 GLN A 40 28.227 5.406 0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 40 26.683 4.579 0.137 1.00 0.00 H new ATOM 0 HE21 GLN A 40 27.894 7.812 -1.067 1.00 0.00 H new ATOM 0 HE22 GLN A 40 27.210 7.614 -2.684 1.00 0.00 H new TER 625 GLN A 40