USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 12 HIS : no HD1:sc= -4.44! K(o=-3.8!,f=-8.3) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -128:sc= 0.588 (180deg=-0.168) USER MOD Single : A 1 ARG N :NH3+ -144:sc= -0.38 (180deg=-1.72!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.242 -13.585 -0.387 1.00 0.00 N ATOM 2 CA ARG A 1 -10.154 -12.759 -1.157 1.00 0.00 C ATOM 3 C ARG A 1 -9.600 -11.338 -1.289 1.00 0.00 C ATOM 4 O ARG A 1 -8.570 -11.013 -0.701 1.00 0.00 O ATOM 5 CB ARG A 1 -11.535 -12.701 -0.500 1.00 0.00 C ATOM 6 CG ARG A 1 -12.046 -14.105 -0.176 1.00 0.00 C ATOM 7 CD ARG A 1 -13.065 -14.068 0.965 1.00 0.00 C ATOM 8 NE ARG A 1 -14.438 -13.995 0.418 1.00 0.00 N ATOM 9 CZ ARG A 1 -15.549 -14.102 1.159 1.00 0.00 C ATOM 10 NH1 ARG A 1 -15.456 -14.286 2.482 1.00 0.00 N ATOM 11 NH2 ARG A 1 -16.753 -14.023 0.577 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.242 -14.552 -0.770 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.282 -13.189 -0.445 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.548 -13.607 0.607 1.00 0.00 H new ATOM 0 HA ARG A 1 -10.253 -13.208 -2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.483 -12.109 0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.237 -12.199 -1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -12.504 -14.543 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.209 -14.746 0.100 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.959 -14.957 1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.874 -13.207 1.606 1.00 0.00 H new ATOM 0 HE ARG A 1 -14.545 -13.854 -0.587 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -14.539 -14.345 2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -16.302 -14.367 3.046 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.824 -13.881 -0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -17.599 -14.105 1.141 1.00 0.00 H new ATOM 22 N GLY A 2 -10.310 -10.530 -2.066 1.00 0.00 N ATOM 23 CA GLY A 2 -9.901 -9.152 -2.282 1.00 0.00 C ATOM 24 C GLY A 2 -11.107 -8.270 -2.610 1.00 0.00 C ATOM 25 O GLY A 2 -11.309 -7.893 -3.764 1.00 0.00 O ATOM 0 H GLY A 2 -11.164 -10.803 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.400 -8.773 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.179 -9.106 -3.098 1.00 0.00 H new ATOM 29 N LEU A 3 -11.875 -7.962 -1.574 1.00 0.00 N ATOM 30 CA LEU A 3 -13.055 -7.131 -1.738 1.00 0.00 C ATOM 31 C LEU A 3 -13.310 -6.358 -0.444 1.00 0.00 C ATOM 32 O LEU A 3 -13.714 -6.939 0.562 1.00 0.00 O ATOM 33 CB LEU A 3 -14.247 -7.974 -2.198 1.00 0.00 C ATOM 34 CG LEU A 3 -14.342 -8.236 -3.702 1.00 0.00 C ATOM 35 CD1 LEU A 3 -14.145 -9.720 -4.015 1.00 0.00 C ATOM 36 CD2 LEU A 3 -15.659 -7.702 -4.269 1.00 0.00 C ATOM 0 H LEU A 3 -11.702 -8.273 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.896 -6.394 -2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.208 -8.934 -1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.163 -7.478 -1.877 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.535 -7.694 -4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.218 -9.878 -5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.162 -10.038 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.915 -10.304 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.701 -7.901 -5.340 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.495 -8.197 -3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.720 -6.627 -4.097 1.00 0.00 H new ATOM 47 N ARG A 4 -13.067 -5.057 -0.510 1.00 0.00 N ATOM 48 CA ARG A 4 -13.267 -4.198 0.644 1.00 0.00 C ATOM 49 C ARG A 4 -12.946 -2.745 0.287 1.00 0.00 C ATOM 50 O ARG A 4 -12.841 -2.400 -0.889 1.00 0.00 O ATOM 51 CB ARG A 4 -12.386 -4.635 1.815 1.00 0.00 C ATOM 52 CG ARG A 4 -10.910 -4.348 1.529 1.00 0.00 C ATOM 53 CD ARG A 4 -10.087 -5.639 1.549 1.00 0.00 C ATOM 54 NE ARG A 4 -9.759 -6.052 0.166 1.00 0.00 N ATOM 55 CZ ARG A 4 -8.747 -5.547 -0.551 1.00 0.00 C ATOM 56 NH1 ARG A 4 -7.954 -4.606 -0.018 1.00 0.00 N ATOM 57 NH2 ARG A 4 -8.525 -5.984 -1.797 1.00 0.00 N ATOM 0 H ARG A 4 -12.733 -4.577 -1.346 1.00 0.00 H new ATOM 0 HA ARG A 4 -14.313 -4.280 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.693 -4.112 2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -12.524 -5.700 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.811 -3.864 0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.520 -3.652 2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.170 -5.487 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.646 -6.429 2.050 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.341 -6.767 -0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.122 -4.276 0.932 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.183 -4.220 -0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.127 -6.702 -2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.754 -5.599 -2.343 1.00 0.00 H new ATOM 68 N ARG A 5 -12.797 -1.933 1.324 1.00 0.00 N ATOM 69 CA ARG A 5 -12.489 -0.525 1.134 1.00 0.00 C ATOM 70 C ARG A 5 -12.264 0.155 2.486 1.00 0.00 C ATOM 71 O ARG A 5 -11.410 1.031 2.610 1.00 0.00 O ATOM 72 CB ARG A 5 -13.620 0.189 0.391 1.00 0.00 C ATOM 73 CG ARG A 5 -14.981 -0.164 0.993 1.00 0.00 C ATOM 74 CD ARG A 5 -15.982 -0.538 -0.101 1.00 0.00 C ATOM 75 NE ARG A 5 -16.036 0.531 -1.124 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.755 0.454 -2.254 1.00 0.00 C ATOM 77 NH1 ARG A 5 -17.484 -0.640 -2.510 1.00 0.00 N ATOM 78 NH2 ARG A 5 -16.742 1.472 -3.125 1.00 0.00 N ATOM 0 H ARG A 5 -12.884 -2.223 2.298 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.580 -0.460 0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.467 1.267 0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.601 -0.090 -0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.870 -0.995 1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.361 0.683 1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.692 -1.481 -0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -16.970 -0.687 0.334 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.493 1.379 -0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.492 -1.414 -1.846 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.031 -0.699 -3.369 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.186 2.304 -2.929 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.288 1.415 -3.985 1.00 0.00 H new ATOM 89 N LEU A 6 -13.049 -0.273 3.465 1.00 0.00 N ATOM 90 CA LEU A 6 -12.947 0.284 4.803 1.00 0.00 C ATOM 91 C LEU A 6 -11.707 -0.284 5.495 1.00 0.00 C ATOM 92 O LEU A 6 -10.871 0.465 5.995 1.00 0.00 O ATOM 93 CB LEU A 6 -14.244 0.056 5.580 1.00 0.00 C ATOM 94 CG LEU A 6 -15.483 0.770 5.041 1.00 0.00 C ATOM 95 CD1 LEU A 6 -16.760 0.012 5.411 1.00 0.00 C ATOM 96 CD2 LEU A 6 -15.527 2.225 5.514 1.00 0.00 C ATOM 0 H LEU A 6 -13.758 -0.999 3.358 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.818 1.365 4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -14.447 -1.015 5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -14.087 0.372 6.611 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.420 0.784 3.953 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -17.626 0.543 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.724 -0.991 4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -16.841 -0.056 6.496 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -16.418 2.710 5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -15.554 2.253 6.603 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -14.640 2.750 5.160 1.00 0.00 H new ATOM 107 N GLY A 7 -11.625 -1.608 5.501 1.00 0.00 N ATOM 108 CA GLY A 7 -10.502 -2.286 6.123 1.00 0.00 C ATOM 109 C GLY A 7 -9.176 -1.643 5.710 1.00 0.00 C ATOM 110 O GLY A 7 -8.797 -0.601 6.239 1.00 0.00 O ATOM 0 H GLY A 7 -12.319 -2.228 5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.606 -2.249 7.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.504 -3.338 5.838 1.00 0.00 H new ATOM 114 N ARG A 8 -8.508 -2.291 4.767 1.00 0.00 N ATOM 115 CA ARG A 8 -7.233 -1.797 4.277 1.00 0.00 C ATOM 116 C ARG A 8 -7.285 -1.609 2.760 1.00 0.00 C ATOM 117 O ARG A 8 -6.968 -2.530 2.007 1.00 0.00 O ATOM 118 CB ARG A 8 -6.098 -2.760 4.628 1.00 0.00 C ATOM 119 CG ARG A 8 -6.225 -3.259 6.069 1.00 0.00 C ATOM 120 CD ARG A 8 -7.033 -4.557 6.128 1.00 0.00 C ATOM 121 NE ARG A 8 -8.139 -4.422 7.101 1.00 0.00 N ATOM 122 CZ ARG A 8 -8.889 -5.444 7.534 1.00 0.00 C ATOM 123 NH1 ARG A 8 -8.655 -6.685 7.083 1.00 0.00 N ATOM 124 NH2 ARG A 8 -9.872 -5.228 8.420 1.00 0.00 N ATOM 0 H ARG A 8 -8.827 -3.155 4.329 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.041 -0.838 4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.112 -3.608 3.944 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.139 -2.260 4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.233 -3.424 6.490 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.708 -2.497 6.681 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.433 -4.791 5.141 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.385 -5.385 6.414 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.344 -3.492 7.465 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.906 -6.850 6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.226 -7.463 7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.049 -4.285 8.765 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.442 -6.007 8.749 1.00 0.00 H new ATOM 135 N LYS A 9 -7.686 -0.412 2.356 1.00 0.00 N ATOM 136 CA LYS A 9 -7.782 -0.093 0.941 1.00 0.00 C ATOM 137 C LYS A 9 -7.130 1.267 0.685 1.00 0.00 C ATOM 138 O LYS A 9 -6.297 1.400 -0.211 1.00 0.00 O ATOM 139 CB LYS A 9 -9.236 -0.177 0.472 1.00 0.00 C ATOM 140 CG LYS A 9 -9.426 0.563 -0.854 1.00 0.00 C ATOM 141 CD LYS A 9 -10.290 1.813 -0.666 1.00 0.00 C ATOM 142 CE LYS A 9 -11.276 1.976 -1.824 1.00 0.00 C ATOM 143 NZ LYS A 9 -10.937 3.169 -2.630 1.00 0.00 N ATOM 0 H LYS A 9 -7.948 0.348 2.983 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.236 -0.825 0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.525 -1.222 0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.892 0.252 1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.454 0.846 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.894 -0.101 -1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.836 1.744 0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.652 2.694 -0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.256 1.087 -2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.290 2.069 -1.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.616 3.264 -3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.979 4.017 -2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.977 3.066 -3.016 1.00 0.00 H new ATOM 153 N ILE A 10 -7.530 2.242 1.486 1.00 0.00 N ATOM 154 CA ILE A 10 -6.995 3.586 1.357 1.00 0.00 C ATOM 155 C ILE A 10 -5.467 3.525 1.388 1.00 0.00 C ATOM 156 O ILE A 10 -4.806 3.974 0.451 1.00 0.00 O ATOM 157 CB ILE A 10 -7.596 4.506 2.421 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.125 4.456 2.391 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.065 5.935 2.275 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.719 5.032 3.677 1.00 0.00 C ATOM 0 H ILE A 10 -8.220 2.128 2.229 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.278 4.020 0.398 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.282 4.145 3.400 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.494 5.018 1.533 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.456 3.425 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.508 6.568 3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.981 5.933 2.387 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.328 6.322 1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.807 4.984 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.368 4.453 4.531 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.406 6.070 3.789 1.00 0.00 H new ATOM 171 N ALA A 11 -4.949 2.969 2.472 1.00 0.00 N ATOM 172 CA ALA A 11 -3.510 2.845 2.637 1.00 0.00 C ATOM 173 C ALA A 11 -3.033 1.562 1.954 1.00 0.00 C ATOM 174 O ALA A 11 -3.315 1.338 0.779 1.00 0.00 O ATOM 175 CB ALA A 11 -3.162 2.878 4.126 1.00 0.00 C ATOM 0 H ALA A 11 -5.500 2.599 3.246 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.995 3.681 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.083 2.785 4.250 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.497 3.822 4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.658 2.051 4.634 1.00 0.00 H new ATOM 181 N HIS A 12 -2.315 0.754 2.720 1.00 0.00 N ATOM 182 CA HIS A 12 -1.795 -0.501 2.204 1.00 0.00 C ATOM 183 C HIS A 12 -1.147 -0.263 0.838 1.00 0.00 C ATOM 184 O HIS A 12 -1.838 0.017 -0.139 1.00 0.00 O ATOM 185 CB HIS A 12 -2.890 -1.568 2.165 1.00 0.00 C ATOM 186 CG HIS A 12 -2.783 -2.598 3.265 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.796 -2.561 4.233 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.550 -3.691 3.537 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.971 -3.592 5.046 1.00 0.00 C ATOM 190 NE2 HIS A 12 -3.058 -4.292 4.613 1.00 0.00 N ATOM 0 H HIS A 12 -2.081 0.944 3.694 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.023 -0.883 2.872 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.862 -1.079 2.232 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.854 -2.076 1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.412 -4.014 2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.360 -3.836 5.902 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.431 -5.137 5.045 1.00 0.00 H new ATOM 197 N GLY A 13 0.171 -0.387 0.813 1.00 0.00 N ATOM 198 CA GLY A 13 0.920 -0.191 -0.416 1.00 0.00 C ATOM 199 C GLY A 13 1.529 1.212 -0.467 1.00 0.00 C ATOM 200 O GLY A 13 2.249 1.545 -1.409 1.00 0.00 O ATOM 0 H GLY A 13 0.741 -0.621 1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.711 -0.938 -0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.264 -0.338 -1.274 1.00 0.00 H new ATOM 204 N VAL A 14 1.219 1.995 0.554 1.00 0.00 N ATOM 205 CA VAL A 14 1.727 3.355 0.636 1.00 0.00 C ATOM 206 C VAL A 14 2.223 3.624 2.058 1.00 0.00 C ATOM 207 O VAL A 14 3.279 4.226 2.249 1.00 0.00 O ATOM 208 CB VAL A 14 0.654 4.343 0.179 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.204 4.806 1.358 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.280 5.537 -0.545 1.00 0.00 C ATOM 0 H VAL A 14 0.622 1.715 1.332 1.00 0.00 H new ATOM 0 HA VAL A 14 2.576 3.487 -0.034 1.00 0.00 H new ATOM 0 HB VAL A 14 0.003 3.827 -0.527 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.959 5.508 1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.694 3.945 1.812 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.429 5.296 2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.495 6.224 -0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.965 6.052 0.128 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.827 5.186 -1.420 1.00 0.00 H new ATOM 220 N LYS A 15 1.435 3.168 3.021 1.00 0.00 N ATOM 221 CA LYS A 15 1.780 3.351 4.421 1.00 0.00 C ATOM 222 C LYS A 15 2.967 2.455 4.772 1.00 0.00 C ATOM 223 O LYS A 15 3.805 2.821 5.597 1.00 0.00 O ATOM 224 CB LYS A 15 0.554 3.126 5.309 1.00 0.00 C ATOM 225 CG LYS A 15 0.971 2.787 6.741 1.00 0.00 C ATOM 226 CD LYS A 15 1.500 4.026 7.467 1.00 0.00 C ATOM 227 CE LYS A 15 0.369 4.771 8.179 1.00 0.00 C ATOM 228 NZ LYS A 15 0.568 6.232 8.084 1.00 0.00 N ATOM 0 H LYS A 15 0.558 2.672 2.859 1.00 0.00 H new ATOM 0 HA LYS A 15 2.093 4.379 4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.069 4.021 5.310 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.052 2.317 4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.119 2.379 7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.739 2.014 6.726 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.258 3.731 8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.985 4.691 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.589 4.499 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.331 4.471 9.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.209 6.721 8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.472 6.489 8.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.581 6.516 7.084 1.00 0.00 H new ATOM 238 N LYS A 16 3.004 1.297 4.128 1.00 0.00 N ATOM 239 CA LYS A 16 4.077 0.344 4.362 1.00 0.00 C ATOM 240 C LYS A 16 4.999 0.312 3.142 1.00 0.00 C ATOM 241 O LYS A 16 6.209 0.138 3.279 1.00 0.00 O ATOM 242 CB LYS A 16 3.505 -1.023 4.739 1.00 0.00 C ATOM 243 CG LYS A 16 1.987 -1.055 4.547 1.00 0.00 C ATOM 244 CD LYS A 16 1.283 -0.186 5.590 1.00 0.00 C ATOM 245 CE LYS A 16 0.115 -0.936 6.230 1.00 0.00 C ATOM 246 NZ LYS A 16 -1.165 -0.256 5.931 1.00 0.00 N ATOM 0 H LYS A 16 2.309 0.997 3.445 1.00 0.00 H new ATOM 0 HA LYS A 16 4.685 0.654 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.969 -1.796 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.749 -1.249 5.777 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.736 -0.703 3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.629 -2.082 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.994 0.112 6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.919 0.728 5.121 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.085 -1.960 5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.260 -0.993 7.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.685 -0.090 6.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.974 0.655 5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.736 -0.854 5.300 1.00 0.00 H new ATOM 256 N TYR A 17 4.391 0.481 1.976 1.00 0.00 N ATOM 257 CA TYR A 17 5.142 0.472 0.733 1.00 0.00 C ATOM 258 C TYR A 17 5.725 1.855 0.435 1.00 0.00 C ATOM 259 O TYR A 17 6.890 1.974 0.056 1.00 0.00 O ATOM 260 CB TYR A 17 4.140 0.106 -0.363 1.00 0.00 C ATOM 261 CG TYR A 17 4.018 -1.397 -0.618 1.00 0.00 C ATOM 262 CD1 TYR A 17 4.105 -2.285 0.434 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.819 -1.864 -1.901 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.988 -3.700 0.194 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.703 -3.281 -2.142 1.00 0.00 C ATOM 266 CZ TYR A 17 3.793 -4.127 -1.082 1.00 0.00 C ATOM 267 OH TYR A 17 3.685 -5.464 -1.309 1.00 0.00 O ATOM 0 H TYR A 17 3.387 0.625 1.867 1.00 0.00 H new ATOM 0 HA TYR A 17 5.972 -0.232 0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.160 0.499 -0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.435 0.599 -1.290 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.261 -1.919 1.438 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.750 -1.169 -2.724 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.054 -4.406 1.009 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.548 -3.661 -3.141 1.00 0.00 H new ATOM 0 HH TYR A 17 3.547 -5.623 -2.266 1.00 0.00 H new ATOM 276 N GLY A 18 4.888 2.865 0.617 1.00 0.00 N ATOM 277 CA GLY A 18 5.306 4.236 0.371 1.00 0.00 C ATOM 278 C GLY A 18 6.663 4.520 1.015 1.00 0.00 C ATOM 279 O GLY A 18 7.546 5.100 0.384 1.00 0.00 O ATOM 0 H GLY A 18 3.923 2.763 0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.365 4.415 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.560 4.924 0.768 1.00 0.00 H new ATOM 283 N PRO A 19 6.794 4.083 2.298 1.00 0.00 N ATOM 284 CA PRO A 19 8.030 4.284 3.035 1.00 0.00 C ATOM 285 C PRO A 19 9.115 3.316 2.558 1.00 0.00 C ATOM 286 O PRO A 19 10.284 3.688 2.459 1.00 0.00 O ATOM 287 CB PRO A 19 7.655 4.085 4.493 1.00 0.00 C ATOM 288 CG PRO A 19 6.337 3.328 4.485 1.00 0.00 C ATOM 289 CD PRO A 19 5.772 3.392 3.077 1.00 0.00 C ATOM 0 HA PRO A 19 8.457 5.275 2.880 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.425 3.523 5.021 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.552 5.042 5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.490 2.292 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.639 3.769 5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.580 2.394 2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.825 3.931 3.055 1.00 0.00 H new ATOM 294 N THR A 20 8.690 2.093 2.277 1.00 0.00 N ATOM 295 CA THR A 20 9.611 1.069 1.814 1.00 0.00 C ATOM 296 C THR A 20 9.538 0.934 0.291 1.00 0.00 C ATOM 297 O THR A 20 9.051 -0.070 -0.224 1.00 0.00 O ATOM 298 CB THR A 20 9.285 -0.229 2.555 1.00 0.00 C ATOM 299 OG1 THR A 20 10.326 -0.351 3.520 1.00 0.00 O ATOM 300 CG2 THR A 20 9.451 -1.466 1.669 1.00 0.00 C ATOM 0 H THR A 20 7.720 1.788 2.361 1.00 0.00 H new ATOM 0 HA THR A 20 10.644 1.337 2.036 1.00 0.00 H new ATOM 0 HB THR A 20 8.262 -0.185 2.930 1.00 0.00 H new ATOM 0 HG1 THR A 20 10.190 -1.167 4.046 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.207 -2.360 2.243 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.782 -1.392 0.812 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.482 -1.528 1.321 1.00 0.00 H new ATOM 308 N VAL A 21 10.029 1.963 -0.385 1.00 0.00 N ATOM 309 CA VAL A 21 10.026 1.973 -1.839 1.00 0.00 C ATOM 310 C VAL A 21 10.031 0.531 -2.354 1.00 0.00 C ATOM 311 O VAL A 21 11.072 -0.125 -2.360 1.00 0.00 O ATOM 312 CB VAL A 21 11.204 2.798 -2.358 1.00 0.00 C ATOM 313 CG1 VAL A 21 12.042 3.347 -1.202 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.065 1.979 -3.320 1.00 0.00 C ATOM 0 H VAL A 21 10.431 2.795 0.047 1.00 0.00 H new ATOM 0 HA VAL A 21 9.122 2.450 -2.217 1.00 0.00 H new ATOM 0 HB VAL A 21 10.801 3.647 -2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.873 3.930 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.421 3.984 -0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.430 2.519 -0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.896 2.589 -3.674 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.454 1.102 -2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.460 1.661 -4.169 1.00 0.00 H new ATOM 324 N LEU A 22 8.858 0.084 -2.775 1.00 0.00 N ATOM 325 CA LEU A 22 8.715 -1.267 -3.291 1.00 0.00 C ATOM 326 C LEU A 22 7.693 -1.267 -4.428 1.00 0.00 C ATOM 327 O LEU A 22 6.535 -0.902 -4.228 1.00 0.00 O ATOM 328 CB LEU A 22 8.376 -2.241 -2.159 1.00 0.00 C ATOM 329 CG LEU A 22 8.293 -3.718 -2.548 1.00 0.00 C ATOM 330 CD1 LEU A 22 7.216 -3.946 -3.608 1.00 0.00 C ATOM 331 CD2 LEU A 22 9.658 -4.245 -2.994 1.00 0.00 C ATOM 0 H LEU A 22 7.998 0.632 -2.770 1.00 0.00 H new ATOM 0 HA LEU A 22 9.659 -1.617 -3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.127 -2.133 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.420 -1.945 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 22 8.001 -4.288 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.178 -5.004 -3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.248 -3.633 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.453 -3.363 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.571 -5.297 -3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.004 -3.676 -3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.373 -4.138 -2.179 1.00 0.00 H new ATOM 342 N ARG A 23 8.156 -1.683 -5.599 1.00 0.00 N ATOM 343 CA ARG A 23 7.298 -1.735 -6.768 1.00 0.00 C ATOM 344 C ARG A 23 6.499 -0.437 -6.900 1.00 0.00 C ATOM 345 O ARG A 23 5.500 -0.387 -7.616 1.00 0.00 O ATOM 346 CB ARG A 23 6.327 -2.915 -6.686 1.00 0.00 C ATOM 347 CG ARG A 23 6.976 -4.196 -7.218 1.00 0.00 C ATOM 348 CD ARG A 23 6.728 -4.352 -8.718 1.00 0.00 C ATOM 349 NE ARG A 23 6.498 -5.777 -9.047 1.00 0.00 N ATOM 350 CZ ARG A 23 5.425 -6.476 -8.653 1.00 0.00 C ATOM 351 NH1 ARG A 23 4.475 -5.885 -7.913 1.00 0.00 N ATOM 352 NH2 ARG A 23 5.300 -7.765 -8.997 1.00 0.00 N ATOM 0 H ARG A 23 9.116 -1.987 -5.761 1.00 0.00 H new ATOM 0 HA ARG A 23 7.937 -1.863 -7.642 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.015 -3.063 -5.652 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.428 -2.692 -7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.048 -4.173 -7.023 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.574 -5.059 -6.687 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.864 -3.757 -9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.584 -3.974 -9.278 1.00 0.00 H new ATOM 0 HE ARG A 23 7.201 -6.257 -9.609 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.570 -4.904 -7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.658 -6.417 -7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.022 -8.215 -9.559 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.483 -8.296 -8.696 1.00 0.00 H new ATOM 363 N ILE A 24 6.971 0.584 -6.199 1.00 0.00 N ATOM 364 CA ILE A 24 6.315 1.881 -6.229 1.00 0.00 C ATOM 365 C ILE A 24 7.329 2.952 -6.634 1.00 0.00 C ATOM 366 O ILE A 24 7.082 3.731 -7.552 1.00 0.00 O ATOM 367 CB ILE A 24 5.622 2.161 -4.894 1.00 0.00 C ATOM 368 CG1 ILE A 24 6.570 1.906 -3.720 1.00 0.00 C ATOM 369 CG2 ILE A 24 4.327 1.357 -4.769 1.00 0.00 C ATOM 370 CD1 ILE A 24 6.385 2.960 -2.627 1.00 0.00 C ATOM 0 H ILE A 24 7.800 0.539 -5.607 1.00 0.00 H new ATOM 0 HA ILE A 24 5.525 1.892 -6.980 1.00 0.00 H new ATOM 0 HB ILE A 24 5.350 3.216 -4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.386 0.914 -3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.602 1.919 -4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.855 1.575 -3.811 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.650 1.630 -5.578 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.553 0.292 -4.829 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.070 2.755 -1.805 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.594 3.949 -3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.359 2.928 -2.261 1.00 0.00 H new ATOM 381 N ILE A 25 8.449 2.959 -5.925 1.00 0.00 N ATOM 382 CA ILE A 25 9.502 3.922 -6.198 1.00 0.00 C ATOM 383 C ILE A 25 10.756 3.182 -6.665 1.00 0.00 C ATOM 384 O ILE A 25 11.471 3.659 -7.545 1.00 0.00 O ATOM 385 CB ILE A 25 9.735 4.820 -4.982 1.00 0.00 C ATOM 386 CG1 ILE A 25 8.689 4.556 -3.898 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.780 6.293 -5.389 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.648 5.701 -2.883 1.00 0.00 C ATOM 0 H ILE A 25 8.650 2.313 -5.162 1.00 0.00 H new ATOM 0 HA ILE A 25 9.206 4.590 -7.007 1.00 0.00 H new ATOM 0 HB ILE A 25 10.708 4.574 -4.557 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.707 4.437 -4.357 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.918 3.621 -3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.947 6.910 -4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.592 6.450 -6.099 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.834 6.571 -5.852 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.896 5.487 -2.124 1.00 0.00 H new ATOM 0 HD12 ILE A 25 9.624 5.802 -2.409 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.395 6.630 -3.393 1.00 0.00 H new ATOM 399 N ARG A 26 10.986 2.027 -6.055 1.00 0.00 N ATOM 400 CA ARG A 26 12.142 1.217 -6.398 1.00 0.00 C ATOM 401 C ARG A 26 13.376 2.103 -6.578 1.00 0.00 C ATOM 402 O ARG A 26 14.373 1.672 -7.157 1.00 0.00 O ATOM 403 CB ARG A 26 11.897 0.425 -7.685 1.00 0.00 C ATOM 404 CG ARG A 26 10.428 0.503 -8.105 1.00 0.00 C ATOM 405 CD ARG A 26 9.974 -0.807 -8.754 1.00 0.00 C ATOM 406 NE ARG A 26 8.660 -0.620 -9.406 1.00 0.00 N ATOM 407 CZ ARG A 26 8.167 -1.434 -10.350 1.00 0.00 C ATOM 408 NH1 ARG A 26 8.876 -2.497 -10.755 1.00 0.00 N ATOM 409 NH2 ARG A 26 6.963 -1.187 -10.886 1.00 0.00 N ATOM 0 H ARG A 26 10.391 1.634 -5.326 1.00 0.00 H new ATOM 0 HA ARG A 26 12.311 0.516 -5.581 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.528 0.816 -8.483 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.181 -0.617 -7.535 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.808 0.716 -7.234 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.289 1.327 -8.805 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.710 -1.133 -9.489 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.907 -1.592 -8.000 1.00 0.00 H new ATOM 0 HE ARG A 26 8.093 0.178 -9.120 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.790 -2.686 -10.345 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.501 -3.117 -11.473 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.422 -0.380 -10.575 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.588 -1.806 -11.604 1.00 0.00 H new ATOM 420 N ILE A 27 13.270 3.323 -6.074 1.00 0.00 N ATOM 421 CA ILE A 27 14.365 4.272 -6.173 1.00 0.00 C ATOM 422 C ILE A 27 14.774 4.720 -4.769 1.00 0.00 C ATOM 423 O ILE A 27 15.950 4.663 -4.413 1.00 0.00 O ATOM 424 CB ILE A 27 13.990 5.428 -7.101 1.00 0.00 C ATOM 425 CG1 ILE A 27 13.525 4.909 -8.464 1.00 0.00 C ATOM 426 CG2 ILE A 27 15.143 6.425 -7.230 1.00 0.00 C ATOM 427 CD1 ILE A 27 12.175 5.513 -8.851 1.00 0.00 C ATOM 0 H ILE A 27 12.442 3.677 -5.595 1.00 0.00 H new ATOM 0 HA ILE A 27 15.237 3.800 -6.625 1.00 0.00 H new ATOM 0 HB ILE A 27 13.151 5.963 -6.657 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.268 5.155 -9.223 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.446 3.822 -8.435 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.849 7.237 -7.895 1.00 0.00 H new ATOM 0 HG22 ILE A 27 15.385 6.831 -6.248 1.00 0.00 H new ATOM 0 HG23 ILE A 27 16.018 5.919 -7.639 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.869 5.127 -9.823 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.429 5.245 -8.103 1.00 0.00 H new ATOM 0 HD13 ILE A 27 12.263 6.598 -8.903 1.00 0.00 H new ATOM 438 N ALA A 28 13.780 5.154 -4.007 1.00 0.00 N ATOM 439 CA ALA A 28 14.022 5.611 -2.650 1.00 0.00 C ATOM 440 C ALA A 28 14.469 7.075 -2.680 1.00 0.00 C ATOM 441 O ALA A 28 15.576 7.399 -2.255 1.00 0.00 O ATOM 442 CB ALA A 28 15.054 4.702 -1.981 1.00 0.00 C ATOM 0 H ALA A 28 12.805 5.198 -4.304 1.00 0.00 H new ATOM 0 HA ALA A 28 13.107 5.557 -2.059 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.235 5.045 -0.963 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.677 3.679 -1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.986 4.732 -2.545 1.00 0.00 H new ATOM 448 N GLY A 29 13.581 7.919 -3.187 1.00 0.00 N ATOM 449 CA GLY A 29 13.871 9.340 -3.279 1.00 0.00 C ATOM 450 C GLY A 29 13.408 10.076 -2.019 1.00 0.00 C ATOM 451 O GLY A 29 12.784 9.480 -1.143 1.00 0.00 O ATOM 0 H GLY A 29 12.663 7.646 -3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.942 9.488 -3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.374 9.760 -4.154 1.00 0.00 H new TER 455 GLY A 29