USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ 174:sc= -0.141 (180deg=-0.214) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc=-0.00547 (180deg=-0.252) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.114) USER MOD Single : A 25 HIS : no HD1:sc= -0.902 K(o=-0.9,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.497 1.158 -4.448 1.00 0.00 N ATOM 2 CA GLY A 1 55.450 1.368 -3.466 1.00 0.00 C ATOM 3 C GLY A 1 56.013 1.609 -2.078 1.00 0.00 C ATOM 4 O GLY A 1 55.294 1.530 -1.083 1.00 0.00 O ATOM 0 H1 GLY A 1 56.070 0.897 -5.360 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.047 2.033 -4.561 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.125 0.393 -4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.840 2.221 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.793 0.499 -3.445 1.00 0.00 H new ATOM 10 N ARG A 2 57.311 1.904 -2.015 1.00 0.00 N ATOM 11 CA ARG A 2 57.981 2.160 -0.737 1.00 0.00 C ATOM 12 C ARG A 2 59.107 3.171 -0.925 1.00 0.00 C ATOM 13 O ARG A 2 59.671 3.674 0.046 1.00 0.00 O ATOM 14 CB ARG A 2 58.560 0.855 -0.176 1.00 0.00 C ATOM 15 CG ARG A 2 57.423 -0.074 0.260 1.00 0.00 C ATOM 16 CD ARG A 2 58.006 -1.291 0.982 1.00 0.00 C ATOM 17 NE ARG A 2 58.773 -2.124 0.014 1.00 0.00 N ATOM 18 CZ ARG A 2 59.207 -3.302 0.367 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.342 -3.747 -0.100 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.506 -4.037 1.187 1.00 0.00 N ATOM 0 H ARG A 2 57.920 1.972 -2.831 1.00 0.00 H new ATOM 0 HA ARG A 2 57.249 2.563 -0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.173 0.364 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.211 1.070 0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.737 0.458 0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 2 56.848 -0.394 -0.609 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.656 -0.968 1.795 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.205 -1.880 1.430 1.00 0.00 H new ATOM 0 HE ARG A 2 58.959 -1.773 -0.925 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.890 -3.173 -0.741 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.681 -4.668 0.176 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.619 -3.690 1.552 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.845 -4.958 1.463 1.00 0.00 H new ATOM 34 N ARG A 3 59.431 3.461 -2.180 1.00 0.00 N ATOM 35 CA ARG A 3 60.495 4.411 -2.484 1.00 0.00 C ATOM 36 C ARG A 3 60.158 5.794 -1.921 1.00 0.00 C ATOM 37 O ARG A 3 61.038 6.498 -1.426 1.00 0.00 O ATOM 38 CB ARG A 3 60.722 4.488 -4.005 1.00 0.00 C ATOM 39 CG ARG A 3 59.376 4.434 -4.736 1.00 0.00 C ATOM 40 CD ARG A 3 59.564 4.837 -6.201 1.00 0.00 C ATOM 41 NE ARG A 3 60.056 6.252 -6.270 1.00 0.00 N ATOM 42 CZ ARG A 3 61.281 6.519 -6.656 1.00 0.00 C ATOM 43 NH1 ARG A 3 61.980 7.423 -6.025 1.00 0.00 N ATOM 44 NH2 ARG A 3 61.801 5.880 -7.668 1.00 0.00 N ATOM 0 H ARG A 3 58.976 3.056 -2.998 1.00 0.00 H new ATOM 0 HA ARG A 3 61.415 4.065 -2.012 1.00 0.00 H new ATOM 0 HB2 ARG A 3 61.246 5.410 -4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 3 61.355 3.662 -4.329 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.960 3.428 -4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.663 5.103 -4.254 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.276 4.169 -6.685 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.621 4.742 -6.740 1.00 0.00 H new ATOM 0 HE ARG A 3 59.431 7.016 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 3 61.574 7.921 -5.233 1.00 0.00 H new ATOM 0 HH12 ARG A 3 62.933 7.632 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 3 61.255 5.172 -8.159 1.00 0.00 H new ATOM 0 HH22 ARG A 3 62.754 6.088 -7.968 1.00 0.00 H new ATOM 58 N LYS A 4 58.882 6.179 -1.990 1.00 0.00 N ATOM 59 CA LYS A 4 58.456 7.482 -1.472 1.00 0.00 C ATOM 60 C LYS A 4 58.177 7.390 0.025 1.00 0.00 C ATOM 61 O LYS A 4 57.284 8.062 0.542 1.00 0.00 O ATOM 62 CB LYS A 4 57.191 7.958 -2.196 1.00 0.00 C ATOM 63 CG LYS A 4 57.481 8.144 -3.692 1.00 0.00 C ATOM 64 CD LYS A 4 56.370 8.978 -4.339 1.00 0.00 C ATOM 65 CE LYS A 4 56.634 9.109 -5.841 1.00 0.00 C ATOM 66 NZ LYS A 4 56.388 7.798 -6.504 1.00 0.00 N ATOM 0 H LYS A 4 58.134 5.616 -2.394 1.00 0.00 H new ATOM 0 HA LYS A 4 59.259 8.198 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.389 7.232 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.847 8.898 -1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.443 8.638 -3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.550 7.173 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.402 8.506 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.328 9.966 -3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.986 9.873 -6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.661 9.429 -6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.300 7.939 -7.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.183 7.156 -6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.509 7.382 -6.135 1.00 0.00 H new ATOM 80 N ARG A 5 58.947 6.553 0.716 1.00 0.00 N ATOM 81 CA ARG A 5 58.774 6.380 2.155 1.00 0.00 C ATOM 82 C ARG A 5 57.325 6.034 2.484 1.00 0.00 C ATOM 83 O ARG A 5 56.964 4.863 2.591 1.00 0.00 O ATOM 84 CB ARG A 5 59.172 7.663 2.889 1.00 0.00 C ATOM 85 CG ARG A 5 60.675 7.896 2.733 1.00 0.00 C ATOM 86 CD ARG A 5 61.030 9.295 3.242 1.00 0.00 C ATOM 87 NE ARG A 5 62.484 9.542 3.041 1.00 0.00 N ATOM 88 CZ ARG A 5 63.360 8.929 3.790 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.381 9.143 5.077 1.00 0.00 N ATOM 90 NH2 ARG A 5 64.214 8.102 3.252 1.00 0.00 N ATOM 0 H ARG A 5 59.691 5.988 0.306 1.00 0.00 H new ATOM 0 HA ARG A 5 59.415 5.561 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.618 8.511 2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.913 7.585 3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.231 7.142 3.291 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.963 7.794 1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.446 10.046 2.710 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.778 9.384 4.299 1.00 0.00 H new ATOM 0 HE ARG A 5 62.796 10.190 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.713 9.789 5.498 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.065 8.664 5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 5 64.197 7.934 2.246 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.898 7.623 3.837 1.00 0.00 H new ATOM 104 N LYS A 6 56.498 7.067 2.643 1.00 0.00 N ATOM 105 CA LYS A 6 55.081 6.881 2.961 1.00 0.00 C ATOM 106 C LYS A 6 54.248 7.968 2.290 1.00 0.00 C ATOM 107 O LYS A 6 53.597 8.769 2.962 1.00 0.00 O ATOM 108 CB LYS A 6 54.871 6.941 4.476 1.00 0.00 C ATOM 109 CG LYS A 6 55.774 5.913 5.160 1.00 0.00 C ATOM 110 CD LYS A 6 55.396 5.809 6.640 1.00 0.00 C ATOM 111 CE LYS A 6 56.407 4.918 7.364 1.00 0.00 C ATOM 112 NZ LYS A 6 56.105 4.908 8.823 1.00 0.00 N ATOM 0 H LYS A 6 56.784 8.042 2.557 1.00 0.00 H new ATOM 0 HA LYS A 6 54.765 5.905 2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.097 7.941 4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.827 6.740 4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.668 4.941 4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.819 6.207 5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.380 6.800 7.093 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.393 5.396 6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.365 3.904 6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.419 5.285 7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.792 4.302 9.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.167 5.877 9.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.145 4.538 8.976 1.00 0.00 H new ATOM 126 N TRP A 7 54.275 7.992 0.959 1.00 0.00 N ATOM 127 CA TRP A 7 53.522 8.988 0.199 1.00 0.00 C ATOM 128 C TRP A 7 53.226 8.479 -1.209 1.00 0.00 C ATOM 129 O TRP A 7 52.890 9.258 -2.100 1.00 0.00 O ATOM 130 CB TRP A 7 54.323 10.289 0.111 1.00 0.00 C ATOM 131 CG TRP A 7 54.487 10.869 1.479 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.552 10.660 2.290 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.583 11.749 2.207 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.361 11.354 3.472 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.164 12.042 3.474 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.322 12.320 1.899 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.517 12.874 4.405 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.667 13.158 2.833 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.264 13.434 4.083 1.00 0.00 C ATOM 0 H TRP A 7 54.807 7.337 0.387 1.00 0.00 H new ATOM 0 HA TRP A 7 52.579 9.172 0.713 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.300 10.097 -0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.811 11.000 -0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.411 10.050 2.052 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.024 11.357 4.247 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.858 12.114 0.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.977 13.082 5.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.707 13.588 2.589 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.760 14.074 4.792 1.00 0.00 H new ATOM 150 N LEU A 8 53.351 7.167 -1.403 1.00 0.00 N ATOM 151 CA LEU A 8 53.088 6.569 -2.712 1.00 0.00 C ATOM 152 C LEU A 8 51.582 6.502 -2.988 1.00 0.00 C ATOM 153 O LEU A 8 51.105 5.582 -3.652 1.00 0.00 O ATOM 154 CB LEU A 8 53.733 5.160 -2.828 1.00 0.00 C ATOM 155 CG LEU A 8 53.593 4.333 -1.524 1.00 0.00 C ATOM 156 CD1 LEU A 8 54.585 4.824 -0.420 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.143 4.390 -1.013 1.00 0.00 C ATOM 0 H LEU A 8 53.629 6.504 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 8 53.546 7.208 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.267 4.617 -3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.789 5.267 -3.075 1.00 0.00 H new ATOM 0 HG LEU A 8 53.848 3.299 -1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.457 4.220 0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 8 55.609 4.725 -0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.382 5.869 -0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.057 3.806 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 8 51.869 5.425 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 8 51.474 3.979 -1.769 1.00 0.00 H new ATOM 169 N ARG A 9 50.841 7.490 -2.480 1.00 0.00 N ATOM 170 CA ARG A 9 49.395 7.547 -2.675 1.00 0.00 C ATOM 171 C ARG A 9 48.716 6.379 -1.975 1.00 0.00 C ATOM 172 O ARG A 9 47.728 5.835 -2.470 1.00 0.00 O ATOM 173 CB ARG A 9 49.039 7.539 -4.169 1.00 0.00 C ATOM 174 CG ARG A 9 49.932 8.527 -4.933 1.00 0.00 C ATOM 175 CD ARG A 9 49.843 9.921 -4.297 1.00 0.00 C ATOM 176 NE ARG A 9 50.337 10.938 -5.268 1.00 0.00 N ATOM 177 CZ ARG A 9 49.651 11.200 -6.346 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.266 11.541 -7.445 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.348 11.122 -6.325 1.00 0.00 N ATOM 0 H ARG A 9 51.221 8.261 -1.931 1.00 0.00 H new ATOM 0 HA ARG A 9 49.036 8.480 -2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.165 6.535 -4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.991 7.807 -4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.965 8.179 -4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.623 8.575 -5.977 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.813 10.140 -4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.437 9.955 -3.384 1.00 0.00 H new ATOM 0 HE ARG A 9 51.213 11.430 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.284 11.603 -7.462 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.729 11.746 -8.288 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.867 10.856 -5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.811 11.327 -7.168 1.00 0.00 H new ATOM 193 N ARG A 10 49.241 6.008 -0.812 1.00 0.00 N ATOM 194 CA ARG A 10 48.663 4.912 -0.041 1.00 0.00 C ATOM 195 C ARG A 10 47.164 5.155 0.142 1.00 0.00 C ATOM 196 O ARG A 10 46.354 4.754 -0.693 1.00 0.00 O ATOM 197 CB ARG A 10 49.365 4.797 1.334 1.00 0.00 C ATOM 198 CG ARG A 10 49.859 6.181 1.792 1.00 0.00 C ATOM 199 CD ARG A 10 50.164 6.156 3.293 1.00 0.00 C ATOM 200 NE ARG A 10 50.580 7.517 3.738 1.00 0.00 N ATOM 201 CZ ARG A 10 49.689 8.463 3.861 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.532 9.338 2.905 1.00 0.00 N ATOM 203 NH2 ARG A 10 48.957 8.536 4.938 1.00 0.00 N ATOM 0 H ARG A 10 50.058 6.445 -0.385 1.00 0.00 H new ATOM 0 HA ARG A 10 48.809 3.975 -0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.674 4.387 2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.206 4.106 1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.753 6.460 1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.102 6.936 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.284 5.833 3.849 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.955 5.436 3.502 1.00 0.00 H new ATOM 0 HE ARG A 10 51.560 7.709 3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.105 9.282 2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.836 10.078 3.000 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.080 7.853 5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.261 9.276 5.033 1.00 0.00 H new ATOM 217 N ILE A 11 46.808 5.821 1.236 1.00 0.00 N ATOM 218 CA ILE A 11 45.409 6.127 1.525 1.00 0.00 C ATOM 219 C ILE A 11 44.995 7.420 0.821 1.00 0.00 C ATOM 220 O ILE A 11 43.807 7.693 0.656 1.00 0.00 O ATOM 221 CB ILE A 11 45.191 6.275 3.052 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.735 6.667 3.372 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.124 7.358 3.599 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.747 5.670 2.739 1.00 0.00 C ATOM 0 H ILE A 11 47.467 6.159 1.937 1.00 0.00 H new ATOM 0 HA ILE A 11 44.795 5.305 1.157 1.00 0.00 H new ATOM 0 HB ILE A 11 45.407 5.314 3.518 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.590 6.693 4.452 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.534 7.671 2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.970 7.462 4.673 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.159 7.078 3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.907 8.307 3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.726 5.968 2.979 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.879 5.664 1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.936 4.671 3.133 1.00 0.00 H new ATOM 236 N GLY A 12 45.980 8.214 0.395 1.00 0.00 N ATOM 237 CA GLY A 12 45.682 9.460 -0.290 1.00 0.00 C ATOM 238 C GLY A 12 44.807 9.228 -1.502 1.00 0.00 C ATOM 239 O GLY A 12 43.881 9.992 -1.772 1.00 0.00 O ATOM 0 H GLY A 12 46.974 8.015 0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.182 10.144 0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.611 9.940 -0.597 1.00 0.00 H new ATOM 243 N LYS A 13 45.096 8.157 -2.227 1.00 0.00 N ATOM 244 CA LYS A 13 44.323 7.809 -3.411 1.00 0.00 C ATOM 245 C LYS A 13 42.830 7.819 -3.085 1.00 0.00 C ATOM 246 O LYS A 13 41.988 7.813 -3.982 1.00 0.00 O ATOM 247 CB LYS A 13 44.738 6.418 -3.897 1.00 0.00 C ATOM 248 CG LYS A 13 43.876 6.000 -5.094 1.00 0.00 C ATOM 249 CD LYS A 13 44.508 4.787 -5.792 1.00 0.00 C ATOM 250 CE LYS A 13 44.741 3.657 -4.781 1.00 0.00 C ATOM 251 NZ LYS A 13 44.949 2.375 -5.511 1.00 0.00 N ATOM 0 H LYS A 13 45.860 7.514 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 13 44.516 8.542 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.790 6.422 -4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.628 5.694 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.868 5.754 -4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.786 6.829 -5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.857 4.439 -6.594 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.454 5.074 -6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.610 3.881 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.886 3.572 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 45.107 1.608 -4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 44.107 2.161 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.778 2.460 -6.133 1.00 0.00 H new ATOM 265 N GLY A 14 42.516 7.833 -1.789 1.00 0.00 N ATOM 266 CA GLY A 14 41.133 7.839 -1.328 1.00 0.00 C ATOM 267 C GLY A 14 40.678 9.214 -0.875 1.00 0.00 C ATOM 268 O GLY A 14 39.530 9.595 -1.102 1.00 0.00 O ATOM 0 H GLY A 14 43.207 7.840 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.484 7.491 -2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.025 7.134 -0.504 1.00 0.00 H new ATOM 272 N VAL A 15 41.576 9.964 -0.221 1.00 0.00 N ATOM 273 CA VAL A 15 41.245 11.310 0.276 1.00 0.00 C ATOM 274 C VAL A 15 41.998 12.386 -0.506 1.00 0.00 C ATOM 275 O VAL A 15 41.430 13.422 -0.848 1.00 0.00 O ATOM 276 CB VAL A 15 41.594 11.448 1.775 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.623 10.604 2.603 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.025 10.961 2.030 1.00 0.00 C ATOM 0 H VAL A 15 42.531 9.666 -0.024 1.00 0.00 H new ATOM 0 HA VAL A 15 40.172 11.447 0.139 1.00 0.00 H new ATOM 0 HB VAL A 15 41.514 12.496 2.062 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.868 10.700 3.661 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.604 10.951 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.705 9.559 2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.261 11.063 3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.111 9.914 1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.723 11.559 1.444 1.00 0.00 H new ATOM 288 N LYS A 16 43.275 12.143 -0.781 1.00 0.00 N ATOM 289 CA LYS A 16 44.077 13.113 -1.517 1.00 0.00 C ATOM 290 C LYS A 16 43.389 13.505 -2.821 1.00 0.00 C ATOM 291 O LYS A 16 43.218 14.689 -3.107 1.00 0.00 O ATOM 292 CB LYS A 16 45.462 12.540 -1.822 1.00 0.00 C ATOM 293 CG LYS A 16 46.331 13.630 -2.455 1.00 0.00 C ATOM 294 CD LYS A 16 47.767 13.126 -2.606 1.00 0.00 C ATOM 295 CE LYS A 16 48.594 14.168 -3.361 1.00 0.00 C ATOM 296 NZ LYS A 16 50.033 13.783 -3.324 1.00 0.00 N ATOM 0 H LYS A 16 43.772 11.294 -0.510 1.00 0.00 H new ATOM 0 HA LYS A 16 44.185 14.001 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.927 12.174 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.376 11.689 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.929 13.908 -3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.314 14.527 -1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.204 12.940 -1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.777 12.178 -3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.252 14.240 -4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.458 15.151 -2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.552 14.308 -4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.429 14.010 -2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.124 12.762 -3.499 1.00 0.00 H new ATOM 310 N ILE A 17 42.997 12.506 -3.612 1.00 0.00 N ATOM 311 CA ILE A 17 42.329 12.769 -4.891 1.00 0.00 C ATOM 312 C ILE A 17 41.285 13.885 -4.746 1.00 0.00 C ATOM 313 O ILE A 17 41.158 14.741 -5.621 1.00 0.00 O ATOM 314 CB ILE A 17 41.633 11.485 -5.429 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.955 10.737 -4.255 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.682 10.575 -6.091 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.879 9.772 -4.779 1.00 0.00 C ATOM 0 H ILE A 17 43.127 11.518 -3.395 1.00 0.00 H new ATOM 0 HA ILE A 17 43.095 13.085 -5.599 1.00 0.00 H new ATOM 0 HB ILE A 17 40.877 11.758 -6.166 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.704 10.183 -3.689 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.505 11.456 -3.570 1.00 0.00 H new ATOM 0 HG21 ILE A 17 42.197 9.675 -6.469 1.00 0.00 H new ATOM 0 HG22 ILE A 17 43.155 11.106 -6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 17 43.439 10.298 -5.357 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.414 9.255 -3.940 1.00 0.00 H new ATOM 0 HD12 ILE A 17 39.121 10.334 -5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.339 9.042 -5.445 1.00 0.00 H new ATOM 329 N ILE A 18 40.550 13.867 -3.639 1.00 0.00 N ATOM 330 CA ILE A 18 39.529 14.880 -3.389 1.00 0.00 C ATOM 331 C ILE A 18 38.956 14.706 -1.983 1.00 0.00 C ATOM 332 O ILE A 18 37.948 14.034 -1.778 1.00 0.00 O ATOM 333 CB ILE A 18 38.393 14.808 -4.443 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.304 15.838 -4.096 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.790 13.386 -4.513 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.320 15.952 -5.263 1.00 0.00 C ATOM 0 H ILE A 18 40.641 13.166 -2.904 1.00 0.00 H new ATOM 0 HA ILE A 18 39.997 15.861 -3.469 1.00 0.00 H new ATOM 0 HB ILE A 18 38.810 15.040 -5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 18 36.778 15.536 -3.191 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.757 16.808 -3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.996 13.364 -5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.568 12.674 -4.789 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.380 13.116 -3.540 1.00 0.00 H new ATOM 0 HD11 ILE A 18 35.548 16.682 -5.018 1.00 0.00 H new ATOM 0 HD12 ILE A 18 36.853 16.274 -6.158 1.00 0.00 H new ATOM 0 HD13 ILE A 18 35.858 14.982 -5.445 1.00 0.00 H new ATOM 348 N GLY A 19 39.626 15.314 -1.013 1.00 0.00 N ATOM 349 CA GLY A 19 39.202 15.224 0.370 1.00 0.00 C ATOM 350 C GLY A 19 40.273 15.741 1.306 1.00 0.00 C ATOM 351 O GLY A 19 40.001 16.068 2.463 1.00 0.00 O ATOM 0 H GLY A 19 40.465 15.874 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.285 15.797 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.970 14.188 0.615 1.00 0.00 H new ATOM 355 N GLY A 20 41.503 15.816 0.797 1.00 0.00 N ATOM 356 CA GLY A 20 42.632 16.299 1.582 1.00 0.00 C ATOM 357 C GLY A 20 43.648 17.022 0.720 1.00 0.00 C ATOM 358 O GLY A 20 43.396 17.295 -0.455 1.00 0.00 O ATOM 0 H GLY A 20 41.740 15.547 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 20 42.272 16.971 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 20 43.113 15.459 2.083 1.00 0.00 H new ATOM 362 N ALA A 21 44.798 17.336 1.305 1.00 0.00 N ATOM 363 CA ALA A 21 45.851 18.036 0.575 1.00 0.00 C ATOM 364 C ALA A 21 45.304 19.311 -0.058 1.00 0.00 C ATOM 365 O ALA A 21 45.367 20.386 0.537 1.00 0.00 O ATOM 366 CB ALA A 21 46.426 17.127 -0.501 1.00 0.00 C ATOM 0 H ALA A 21 45.025 17.119 2.275 1.00 0.00 H new ATOM 0 HA ALA A 21 46.641 18.307 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 47.211 17.655 -1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 21 46.843 16.233 -0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 21 45.636 16.841 -1.196 1.00 0.00 H new ATOM 372 N ALA A 22 44.766 19.185 -1.266 1.00 0.00 N ATOM 373 CA ALA A 22 44.211 20.339 -1.963 1.00 0.00 C ATOM 374 C ALA A 22 43.010 20.888 -1.201 1.00 0.00 C ATOM 375 O ALA A 22 42.689 22.073 -1.297 1.00 0.00 O ATOM 376 CB ALA A 22 43.794 19.941 -3.370 1.00 0.00 C ATOM 0 H ALA A 22 44.703 18.305 -1.778 1.00 0.00 H new ATOM 0 HA ALA A 22 44.974 21.115 -2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 22 43.380 20.808 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 22 44.663 19.574 -3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 22 43.040 19.156 -3.318 1.00 0.00 H new ATOM 382 N LEU A 23 42.349 20.016 -0.441 1.00 0.00 N ATOM 383 CA LEU A 23 41.180 20.414 0.343 1.00 0.00 C ATOM 384 C LEU A 23 41.622 21.020 1.675 1.00 0.00 C ATOM 385 O LEU A 23 40.929 20.899 2.685 1.00 0.00 O ATOM 386 CB LEU A 23 40.283 19.187 0.595 1.00 0.00 C ATOM 387 CG LEU A 23 39.477 18.805 -0.669 1.00 0.00 C ATOM 388 CD1 LEU A 23 38.304 19.781 -0.898 1.00 0.00 C ATOM 389 CD2 LEU A 23 40.392 18.792 -1.906 1.00 0.00 C ATOM 0 H LEU A 23 42.602 19.032 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 23 40.616 21.163 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 23 40.899 18.342 0.904 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.597 19.399 1.415 1.00 0.00 H new ATOM 0 HG LEU A 23 39.069 17.806 -0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.756 19.487 -1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.635 19.754 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 38.691 20.792 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 23 39.809 18.521 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 23 40.826 19.782 -2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 41.190 18.064 -1.761 1.00 0.00 H new ATOM 401 N ASP A 24 42.780 21.675 1.668 1.00 0.00 N ATOM 402 CA ASP A 24 43.304 22.298 2.879 1.00 0.00 C ATOM 403 C ASP A 24 44.400 23.302 2.535 1.00 0.00 C ATOM 404 O ASP A 24 44.736 24.165 3.344 1.00 0.00 O ATOM 405 CB ASP A 24 43.862 21.227 3.822 1.00 0.00 C ATOM 406 CG ASP A 24 45.062 20.541 3.167 1.00 0.00 C ATOM 407 OD1 ASP A 24 46.027 21.229 2.875 1.00 0.00 O ATOM 408 OD2 ASP A 24 44.997 19.338 2.970 1.00 0.00 O ATOM 0 H ASP A 24 43.369 21.788 0.843 1.00 0.00 H new ATOM 0 HA ASP A 24 42.489 22.825 3.375 1.00 0.00 H new ATOM 0 HB2 ASP A 24 44.161 21.680 4.767 1.00 0.00 H new ATOM 0 HB3 ASP A 24 43.090 20.492 4.051 1.00 0.00 H new ATOM 413 N HIS A 25 44.948 23.180 1.329 1.00 0.00 N ATOM 414 CA HIS A 25 46.007 24.080 0.877 1.00 0.00 C ATOM 415 C HIS A 25 47.209 24.018 1.817 1.00 0.00 C ATOM 416 O HIS A 25 48.217 23.383 1.507 1.00 0.00 O ATOM 417 CB HIS A 25 45.479 25.516 0.798 1.00 0.00 C ATOM 418 CG HIS A 25 46.500 26.392 0.124 1.00 0.00 C ATOM 419 ND1 HIS A 25 47.721 26.689 0.711 1.00 0.00 N ATOM 420 CD2 HIS A 25 46.498 27.040 -1.086 1.00 0.00 C ATOM 421 CE1 HIS A 25 48.395 27.484 -0.139 1.00 0.00 C ATOM 422 NE2 HIS A 25 47.695 27.729 -1.250 1.00 0.00 N ATOM 0 H HIS A 25 44.678 22.470 0.649 1.00 0.00 H new ATOM 0 HA HIS A 25 46.328 23.761 -0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 25 44.541 25.540 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 25 45.266 25.892 1.799 1.00 0.00 H new ATOM 0 HD2 HIS A 25 45.690 27.018 -1.802 1.00 0.00 H new ATOM 0 HE1 HIS A 25 49.383 27.877 0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 25 47.978 28.299 -2.047 1.00 0.00 H new ATOM 430 N LEU A 26 47.101 24.679 2.967 1.00 0.00 N ATOM 431 CA LEU A 26 48.190 24.687 3.940 1.00 0.00 C ATOM 432 C LEU A 26 48.670 23.264 4.214 1.00 0.00 C ATOM 433 O LEU A 26 49.864 23.028 4.402 1.00 0.00 O ATOM 434 CB LEU A 26 47.726 25.326 5.254 1.00 0.00 C ATOM 435 CG LEU A 26 47.038 26.674 4.983 1.00 0.00 C ATOM 436 CD1 LEU A 26 46.627 27.301 6.319 1.00 0.00 C ATOM 437 CD2 LEU A 26 48.000 27.620 4.242 1.00 0.00 C ATOM 0 H LEU A 26 46.277 25.212 3.246 1.00 0.00 H new ATOM 0 HA LEU A 26 49.012 25.270 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 26 47.037 24.656 5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 26 48.580 25.473 5.915 1.00 0.00 H new ATOM 0 HG LEU A 26 46.157 26.513 4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 26 46.138 28.258 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 26 45.938 26.634 6.837 1.00 0.00 H new ATOM 0 HD13 LEU A 26 47.512 27.458 6.935 1.00 0.00 H new ATOM 0 HD21 LEU A 26 47.502 28.572 4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 26 48.887 27.788 4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 26 48.293 27.171 3.293 1.00 0.00 H new TER 449 LEU A 26