USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 6 SER OG : rot -100:sc= 1.15 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 1.08 USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= -1.6 (180deg=-1.77) USER MOD Single : A 10 GLN : amide:sc= -1.24! C(o=-1.2!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 -12.546 1.844 -3.603 1.00 0.00 N ATOM 2 CA ARG A 4 -11.141 1.391 -3.740 1.00 0.00 C ATOM 3 C ARG A 4 -10.174 2.493 -3.335 1.00 0.00 C ATOM 4 O ARG A 4 -10.340 3.651 -3.719 1.00 0.00 O ATOM 5 CB ARG A 4 -10.881 0.967 -5.190 1.00 0.00 C ATOM 6 CG ARG A 4 -9.504 0.349 -5.399 1.00 0.00 C ATOM 7 CD ARG A 4 -9.313 -0.151 -6.825 1.00 0.00 C ATOM 8 NE ARG A 4 -9.327 0.937 -7.800 1.00 0.00 N ATOM 9 CZ ARG A 4 -9.089 0.767 -9.097 1.00 0.00 C ATOM 10 NH1 ARG A 4 -8.829 -0.443 -9.575 1.00 0.00 N ATOM 11 NH2 ARG A 4 -9.111 1.806 -9.918 1.00 0.00 N ATOM 0 HA ARG A 4 -10.980 0.541 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -11.643 0.250 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.984 1.836 -5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.736 1.088 -5.168 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.369 -0.479 -4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.367 -0.687 -6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.102 -0.863 -7.067 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.531 1.879 -7.467 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.811 -1.246 -8.947 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.647 -0.570 -10.571 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.311 2.738 -9.556 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.928 1.674 -10.913 1.00 0.00 H new ATOM 25 N LYS A 5 -9.170 2.115 -2.562 1.00 0.00 N ATOM 26 CA LYS A 5 -8.151 3.041 -2.088 1.00 0.00 C ATOM 27 C LYS A 5 -6.816 2.322 -2.071 1.00 0.00 C ATOM 28 O LYS A 5 -6.789 1.106 -2.010 1.00 0.00 O ATOM 29 CB LYS A 5 -8.506 3.530 -0.681 1.00 0.00 C ATOM 30 CG LYS A 5 -7.751 4.785 -0.250 1.00 0.00 C ATOM 31 CD LYS A 5 -6.486 4.461 0.536 1.00 0.00 C ATOM 32 CE LYS A 5 -6.813 3.959 1.936 1.00 0.00 C ATOM 33 NZ LYS A 5 -5.586 3.660 2.723 1.00 0.00 N ATOM 0 H LYS A 5 -9.037 1.155 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.095 3.906 -2.749 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.577 3.729 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.300 2.732 0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.488 5.368 -1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.405 5.408 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.908 3.706 0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.861 5.351 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.406 4.708 2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.426 3.060 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.850 3.196 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.967 3.029 2.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.082 4.546 2.930 1.00 0.00 H new ATOM 47 N SER A 6 -5.715 3.047 -2.125 1.00 0.00 N ATOM 48 CA SER A 6 -4.408 2.400 -2.108 1.00 0.00 C ATOM 49 C SER A 6 -3.405 3.205 -1.291 1.00 0.00 C ATOM 50 O SER A 6 -3.457 4.435 -1.267 1.00 0.00 O ATOM 51 CB SER A 6 -3.906 2.181 -3.534 1.00 0.00 C ATOM 52 OG SER A 6 -4.893 1.543 -4.330 1.00 0.00 O ATOM 0 H SER A 6 -5.693 4.065 -2.180 1.00 0.00 H new ATOM 0 HA SER A 6 -4.515 1.427 -1.628 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.638 3.139 -3.980 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.001 1.574 -3.515 1.00 0.00 H new ATOM 0 HG SER A 6 -4.689 0.587 -4.400 1.00 0.00 H new ATOM 58 N ILE A 7 -2.496 2.502 -0.620 1.00 0.00 N ATOM 59 CA ILE A 7 -1.473 3.142 0.202 1.00 0.00 C ATOM 60 C ILE A 7 -0.085 2.593 -0.074 1.00 0.00 C ATOM 61 O ILE A 7 0.082 1.424 -0.422 1.00 0.00 O ATOM 62 CB ILE A 7 -1.735 2.964 1.716 1.00 0.00 C ATOM 63 CG1 ILE A 7 -2.397 1.617 1.999 1.00 0.00 C ATOM 64 CG2 ILE A 7 -2.562 4.107 2.274 1.00 0.00 C ATOM 65 CD1 ILE A 7 -2.489 1.295 3.473 1.00 0.00 C ATOM 0 H ILE A 7 -2.447 1.483 -0.630 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.524 4.197 -0.068 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.770 2.980 2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.399 1.615 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.834 0.830 1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.727 3.950 3.340 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.031 5.047 2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.522 4.146 1.760 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.969 0.325 3.604 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.487 1.265 3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.077 2.062 3.977 1.00 0.00 H new ATOM 77 N ARG A 8 0.907 3.439 0.155 1.00 0.00 N ATOM 78 CA ARG A 8 2.299 3.056 0.014 1.00 0.00 C ATOM 79 C ARG A 8 2.787 2.614 1.385 1.00 0.00 C ATOM 80 O ARG A 8 3.218 3.439 2.190 1.00 0.00 O ATOM 81 CB ARG A 8 3.129 4.240 -0.495 1.00 0.00 C ATOM 82 CG ARG A 8 4.621 3.951 -0.598 1.00 0.00 C ATOM 83 CD ARG A 8 5.415 5.213 -0.899 1.00 0.00 C ATOM 84 NE ARG A 8 5.117 5.752 -2.225 1.00 0.00 N ATOM 85 CZ ARG A 8 4.208 6.696 -2.460 1.00 0.00 C ATOM 86 NH1 ARG A 8 3.489 7.200 -1.467 1.00 0.00 N ATOM 87 NH2 ARG A 8 4.013 7.133 -3.694 1.00 0.00 N ATOM 0 H ARG A 8 0.768 4.408 0.443 1.00 0.00 H new ATOM 0 HA ARG A 8 2.405 2.247 -0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.758 4.536 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.979 5.089 0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.973 3.513 0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.796 3.214 -1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.194 5.968 -0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.481 4.995 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 8 5.638 5.382 -3.020 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.630 6.865 -0.514 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.795 7.923 -1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.559 6.747 -4.464 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.317 7.856 -3.875 1.00 0.00 H new ATOM 101 N ILE A 9 2.675 1.322 1.670 1.00 0.00 N ATOM 102 CA ILE A 9 3.070 0.816 2.976 1.00 0.00 C ATOM 103 C ILE A 9 4.589 0.698 3.076 1.00 0.00 C ATOM 104 O ILE A 9 5.268 0.409 2.086 1.00 0.00 O ATOM 105 CB ILE A 9 2.425 -0.558 3.306 1.00 0.00 C ATOM 106 CG1 ILE A 9 3.127 -1.714 2.573 1.00 0.00 C ATOM 107 CG2 ILE A 9 0.938 -0.552 2.975 1.00 0.00 C ATOM 108 CD1 ILE A 9 3.016 -1.655 1.066 1.00 0.00 C ATOM 0 H ILE A 9 2.320 0.616 1.025 1.00 0.00 H new ATOM 0 HA ILE A 9 2.707 1.540 3.706 1.00 0.00 H new ATOM 0 HB ILE A 9 2.549 -0.720 4.377 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.182 -1.716 2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.706 -2.658 2.920 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.508 -1.525 3.214 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.438 0.220 3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.802 -0.347 1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.538 -2.506 0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.965 -1.686 0.777 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.464 -0.730 0.704 1.00 0.00 H new ATOM 120 N GLN A 10 5.116 0.927 4.275 1.00 0.00 N ATOM 121 CA GLN A 10 6.555 0.853 4.514 1.00 0.00 C ATOM 122 C GLN A 10 6.936 -0.489 5.131 1.00 0.00 C ATOM 123 O GLN A 10 8.072 -0.683 5.567 1.00 0.00 O ATOM 124 CB GLN A 10 7.011 1.997 5.429 1.00 0.00 C ATOM 125 CG GLN A 10 6.435 1.940 6.840 1.00 0.00 C ATOM 126 CD GLN A 10 4.933 2.132 6.874 1.00 0.00 C ATOM 127 OE1 GLN A 10 4.171 1.168 6.799 1.00 0.00 O ATOM 128 NE2 GLN A 10 4.496 3.378 6.980 1.00 0.00 N ATOM 0 H GLN A 10 4.566 1.166 5.100 1.00 0.00 H new ATOM 0 HA GLN A 10 7.059 0.949 3.552 1.00 0.00 H new ATOM 0 HB2 GLN A 10 8.099 1.984 5.493 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.730 2.946 4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.683 0.978 7.289 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.908 2.709 7.451 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.162 4.149 7.040 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.494 3.567 7.002 1.00 0.00 H new ATOM 137 N ARG A 11 5.982 -1.410 5.163 1.00 0.00 N ATOM 138 CA ARG A 11 6.211 -2.735 5.723 1.00 0.00 C ATOM 139 C ARG A 11 6.473 -3.741 4.607 1.00 0.00 C ATOM 140 O ARG A 11 6.654 -3.358 3.451 1.00 0.00 O ATOM 141 CB ARG A 11 5.009 -3.165 6.569 1.00 0.00 C ATOM 142 CG ARG A 11 3.724 -3.323 5.769 1.00 0.00 C ATOM 143 CD ARG A 11 2.524 -3.566 6.675 1.00 0.00 C ATOM 144 NE ARG A 11 2.680 -4.766 7.494 1.00 0.00 N ATOM 145 CZ ARG A 11 2.508 -6.004 7.038 1.00 0.00 C ATOM 146 NH1 ARG A 11 2.174 -6.208 5.771 1.00 0.00 N ATOM 147 NH2 ARG A 11 2.668 -7.038 7.850 1.00 0.00 N ATOM 0 H ARG A 11 5.038 -1.263 4.806 1.00 0.00 H new ATOM 0 HA ARG A 11 7.090 -2.700 6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.240 -4.111 7.059 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.848 -2.429 7.357 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.554 -2.427 5.172 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.829 -4.155 5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.381 -2.702 7.324 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.625 -3.659 6.066 1.00 0.00 H new ATOM 0 HE ARG A 11 2.936 -4.647 8.474 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.048 -5.414 5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.043 -7.158 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.923 -6.886 8.826 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.536 -7.987 7.500 1.00 0.00 H new ATOM 161 N GLY A 12 6.494 -5.022 4.953 1.00 0.00 N ATOM 162 CA GLY A 12 6.737 -6.047 3.959 1.00 0.00 C ATOM 163 C GLY A 12 5.456 -6.701 3.478 1.00 0.00 C ATOM 164 O GLY A 12 4.380 -6.418 4.004 1.00 0.00 O ATOM 0 H GLY A 12 6.347 -5.368 5.901 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.259 -5.608 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.395 -6.808 4.379 1.00 0.00 H new ATOM 168 N PRO A 13 5.538 -7.586 2.468 1.00 0.00 N ATOM 169 CA PRO A 13 6.802 -7.946 1.818 1.00 0.00 C ATOM 170 C PRO A 13 7.234 -6.930 0.760 1.00 0.00 C ATOM 171 O PRO A 13 6.643 -6.854 -0.316 1.00 0.00 O ATOM 172 CB PRO A 13 6.472 -9.289 1.169 1.00 0.00 C ATOM 173 CG PRO A 13 5.020 -9.202 0.839 1.00 0.00 C ATOM 174 CD PRO A 13 4.392 -8.309 1.883 1.00 0.00 C ATOM 0 HA PRO A 13 7.634 -7.978 2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.072 -9.455 0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.675 -10.118 1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.874 -8.792 -0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.561 -10.191 0.848 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.671 -7.622 1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.859 -8.889 2.636 1.00 0.00 H new ATOM 182 N GLY A 14 8.276 -6.160 1.071 1.00 0.00 N ATOM 183 CA GLY A 14 8.776 -5.166 0.135 1.00 0.00 C ATOM 184 C GLY A 14 7.898 -3.929 0.066 1.00 0.00 C ATOM 185 O GLY A 14 6.672 -4.033 0.024 1.00 0.00 O ATOM 0 H GLY A 14 8.783 -6.207 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.785 -4.874 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.847 -5.611 -0.857 1.00 0.00 H new ATOM 189 N ARG A 15 8.525 -2.755 0.042 1.00 0.00 N ATOM 190 CA ARG A 15 7.787 -1.499 -0.037 1.00 0.00 C ATOM 191 C ARG A 15 7.074 -1.405 -1.380 1.00 0.00 C ATOM 192 O ARG A 15 7.677 -1.643 -2.428 1.00 0.00 O ATOM 193 CB ARG A 15 8.732 -0.308 0.173 1.00 0.00 C ATOM 194 CG ARG A 15 9.593 0.021 -1.036 1.00 0.00 C ATOM 195 CD ARG A 15 8.847 0.908 -2.020 1.00 0.00 C ATOM 196 NE ARG A 15 8.839 2.307 -1.599 1.00 0.00 N ATOM 197 CZ ARG A 15 8.388 3.305 -2.354 1.00 0.00 C ATOM 198 NH1 ARG A 15 7.888 3.060 -3.557 1.00 0.00 N ATOM 199 NH2 ARG A 15 8.433 4.552 -1.903 1.00 0.00 N ATOM 0 H ARG A 15 9.539 -2.648 0.076 1.00 0.00 H new ATOM 0 HA ARG A 15 7.038 -1.472 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.141 0.570 0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.382 -0.519 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.505 0.522 -0.710 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.896 -0.901 -1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.310 0.828 -3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.821 0.554 -2.121 1.00 0.00 H new ATOM 0 HE ARG A 15 9.200 2.532 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.848 2.103 -3.907 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.543 3.829 -4.132 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.814 4.746 -0.977 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.087 5.317 -2.483 1.00 0.00 H new ATOM 213 N ALA A 16 5.790 -1.074 -1.344 1.00 0.00 N ATOM 214 CA ALA A 16 4.994 -0.963 -2.561 1.00 0.00 C ATOM 215 C ALA A 16 3.638 -0.345 -2.270 1.00 0.00 C ATOM 216 O ALA A 16 3.360 0.081 -1.149 1.00 0.00 O ATOM 217 CB ALA A 16 4.824 -2.334 -3.204 1.00 0.00 C ATOM 0 H ALA A 16 5.276 -0.877 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 16 5.521 -0.309 -3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.228 -2.239 -4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.803 -2.743 -3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.319 -3.003 -2.507 1.00 0.00 H new ATOM 223 N PHE A 17 2.798 -0.299 -3.287 1.00 0.00 N ATOM 224 CA PHE A 17 1.466 0.262 -3.150 1.00 0.00 C ATOM 225 C PHE A 17 0.424 -0.845 -3.069 1.00 0.00 C ATOM 226 O PHE A 17 0.290 -1.651 -3.990 1.00 0.00 O ATOM 227 CB PHE A 17 1.149 1.187 -4.325 1.00 0.00 C ATOM 228 CG PHE A 17 0.890 2.609 -3.916 1.00 0.00 C ATOM 229 CD1 PHE A 17 -0.224 2.932 -3.158 1.00 0.00 C ATOM 230 CD2 PHE A 17 1.754 3.623 -4.296 1.00 0.00 C ATOM 231 CE1 PHE A 17 -0.470 4.240 -2.785 1.00 0.00 C ATOM 232 CE2 PHE A 17 1.511 4.932 -3.926 1.00 0.00 C ATOM 233 CZ PHE A 17 0.398 5.240 -3.171 1.00 0.00 C ATOM 0 H PHE A 17 3.016 -0.645 -4.222 1.00 0.00 H new ATOM 0 HA PHE A 17 1.437 0.841 -2.227 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.981 1.166 -5.029 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.275 0.804 -4.853 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.908 2.153 -2.855 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.627 3.388 -4.888 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.341 4.479 -2.192 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.192 5.714 -4.228 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.207 6.263 -2.883 1.00 0.00 H new ATOM 243 N VAL A 18 -0.324 -0.864 -1.975 1.00 0.00 N ATOM 244 CA VAL A 18 -1.373 -1.856 -1.787 1.00 0.00 C ATOM 245 C VAL A 18 -2.733 -1.193 -1.901 1.00 0.00 C ATOM 246 O VAL A 18 -2.851 0.018 -1.720 1.00 0.00 O ATOM 247 CB VAL A 18 -1.265 -2.576 -0.429 1.00 0.00 C ATOM 248 CG1 VAL A 18 -0.038 -3.470 -0.399 1.00 0.00 C ATOM 249 CG2 VAL A 18 -1.239 -1.574 0.714 1.00 0.00 C ATOM 0 H VAL A 18 -0.224 -0.204 -1.204 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.251 -2.607 -2.568 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.147 -3.204 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.024 -3.971 0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.112 -4.216 -1.191 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.856 -2.866 -0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.162 -2.106 1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.380 -0.913 0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.156 -0.984 0.702 1.00 0.00 H new ATOM 259 N THR A 19 -3.747 -1.981 -2.222 1.00 0.00 N ATOM 260 CA THR A 19 -5.096 -1.453 -2.389 1.00 0.00 C ATOM 261 C THR A 19 -6.084 -2.065 -1.390 1.00 0.00 C ATOM 262 O THR A 19 -5.955 -3.225 -0.998 1.00 0.00 O ATOM 263 CB THR A 19 -5.565 -1.719 -3.820 1.00 0.00 C ATOM 264 OG1 THR A 19 -4.661 -1.148 -4.752 1.00 0.00 O ATOM 265 CG2 THR A 19 -6.938 -1.164 -4.119 1.00 0.00 C ATOM 0 H THR A 19 -3.664 -2.986 -2.372 1.00 0.00 H new ATOM 0 HA THR A 19 -5.066 -0.381 -2.195 1.00 0.00 H new ATOM 0 HB THR A 19 -5.606 -2.804 -3.913 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.974 -1.328 -5.663 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.205 -1.390 -5.151 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.668 -1.617 -3.448 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.933 -0.084 -3.974 1.00 0.00 H new ATOM 273 N ILE A 20 -7.077 -1.265 -1.003 1.00 0.00 N ATOM 274 CA ILE A 20 -8.119 -1.667 -0.080 1.00 0.00 C ATOM 275 C ILE A 20 -9.493 -1.444 -0.707 1.00 0.00 C ATOM 276 O ILE A 20 -9.594 -0.948 -1.833 1.00 0.00 O ATOM 277 CB ILE A 20 -8.034 -0.893 1.252 1.00 0.00 C ATOM 278 CG1 ILE A 20 -7.203 0.380 1.098 1.00 0.00 C ATOM 279 CG2 ILE A 20 -7.462 -1.773 2.356 1.00 0.00 C ATOM 280 CD1 ILE A 20 -5.710 0.136 1.019 1.00 0.00 C ATOM 0 H ILE A 20 -7.175 -0.304 -1.332 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.975 -2.727 0.131 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.047 -0.604 1.533 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.523 0.904 0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.409 1.040 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.412 -1.205 3.285 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.103 -2.643 2.497 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.461 -2.102 2.077 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.191 1.088 0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.374 -0.359 1.930 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.490 -0.497 0.160 1.00 0.00 H new ATOM 292 N GLY A 21 -10.539 -1.821 0.030 1.00 0.00 N ATOM 293 CA GLY A 21 -11.908 -1.671 -0.447 1.00 0.00 C ATOM 294 C GLY A 21 -12.160 -0.356 -1.168 1.00 0.00 C ATOM 295 O GLY A 21 -11.630 0.686 -0.724 1.00 0.00 O ATOM 0 H GLY A 21 -10.460 -2.232 0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.142 -2.496 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -12.590 -1.748 0.400 1.00 0.00 H new TER 299 GLY A 21