USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 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 35 SER OG : rot -96:sc= 0.603 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.93 K(o=1.5,f=0.73) USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= -0.26 (180deg=-1.33!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= -0.0103 (180deg=-0.303) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0986 K(o=-0.099,f=-2.2!) USER MOD Single : A 40 MET CE :methyl 177:sc= 0 (180deg=-0.00523) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 154:sc= -0.152 (180deg=-1.11) USER MOD Single : A 45 ASN : amide:sc= -0.115 K(o=-0.11,f=-2.1!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -65:sc= 0.65 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -9.029 10.492 -3.985 1.00 0.00 N ATOM 16 CA LYS A 14 -8.162 9.509 -3.345 1.00 0.00 C ATOM 17 C LYS A 14 -6.902 10.177 -2.805 1.00 0.00 C ATOM 18 O LYS A 14 -5.838 9.559 -2.744 1.00 0.00 O ATOM 19 CB LYS A 14 -7.776 8.421 -4.350 1.00 0.00 C ATOM 20 CG LYS A 14 -8.955 7.467 -4.550 1.00 0.00 C ATOM 21 CD LYS A 14 -8.773 6.697 -5.858 1.00 0.00 C ATOM 22 CE LYS A 14 -9.452 7.459 -6.998 1.00 0.00 C ATOM 23 NZ LYS A 14 -10.913 7.562 -6.726 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -8.705 9.059 -2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.495 8.873 -5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.907 7.871 -3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.020 6.772 -3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.890 8.027 -4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.712 6.570 -6.073 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.202 5.699 -5.767 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.018 8.454 -7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.283 6.945 -7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.436 7.540 -7.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.213 6.763 -6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.112 8.455 -6.231 1.00 0.00 H new ATOM 37 N GLU A 15 -7.029 11.441 -2.416 1.00 0.00 N ATOM 38 CA GLU A 15 -5.892 12.183 -1.881 1.00 0.00 C ATOM 39 C GLU A 15 -5.438 11.587 -0.554 1.00 0.00 C ATOM 40 O GLU A 15 -4.242 11.525 -0.267 1.00 0.00 O ATOM 41 CB GLU A 15 -6.275 13.650 -1.681 1.00 0.00 C ATOM 42 CG GLU A 15 -6.500 14.311 -3.042 1.00 0.00 C ATOM 43 CD GLU A 15 -6.967 15.749 -2.853 1.00 0.00 C ATOM 44 OE1 GLU A 15 -7.073 16.172 -1.713 1.00 0.00 O1- ATOM 45 OE2 GLU A 15 -7.212 16.408 -3.850 1.00 0.00 O ATOM 0 H GLU A 15 -7.900 11.970 -2.460 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.070 12.116 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.179 13.721 -1.077 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.487 14.171 -1.138 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.577 14.293 -3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.243 13.750 -3.609 1.00 0.00 H new ATOM 52 N GLU A 16 -6.400 11.149 0.253 1.00 0.00 N ATOM 53 CA GLU A 16 -6.086 10.559 1.550 1.00 0.00 C ATOM 54 C GLU A 16 -5.327 9.248 1.372 1.00 0.00 C ATOM 55 O GLU A 16 -4.413 8.940 2.137 1.00 0.00 O ATOM 56 CB GLU A 16 -7.376 10.302 2.333 1.00 0.00 C ATOM 57 CG GLU A 16 -8.018 11.638 2.713 1.00 0.00 C ATOM 58 CD GLU A 16 -9.347 11.395 3.420 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.702 10.240 3.593 1.00 0.00 O ATOM 60 OE2 GLU A 16 -9.991 12.366 3.777 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.395 11.191 0.034 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.458 11.257 2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.068 9.712 1.731 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.160 9.722 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.348 12.201 3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.177 12.242 1.820 1.00 0.00 H new ATOM 67 N ALA A 17 -5.712 8.480 0.359 1.00 0.00 N ATOM 68 CA ALA A 17 -5.061 7.203 0.090 1.00 0.00 C ATOM 69 C ALA A 17 -3.595 7.415 -0.272 1.00 0.00 C ATOM 70 O ALA A 17 -2.728 6.636 0.125 1.00 0.00 O ATOM 71 CB ALA A 17 -5.773 6.485 -1.058 1.00 0.00 C ATOM 0 H ALA A 17 -6.466 8.717 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.117 6.592 0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.280 5.532 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.813 6.307 -0.786 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.733 7.104 -1.955 1.00 0.00 H new ATOM 77 N LYS A 18 -3.325 8.474 -1.028 1.00 0.00 N ATOM 78 CA LYS A 18 -1.958 8.780 -1.438 1.00 0.00 C ATOM 79 C LYS A 18 -1.090 9.089 -0.222 1.00 0.00 C ATOM 80 O LYS A 18 0.056 8.649 -0.138 1.00 0.00 O ATOM 81 CB LYS A 18 -1.955 9.978 -2.390 1.00 0.00 C ATOM 82 CG LYS A 18 -2.618 9.582 -3.710 1.00 0.00 C ATOM 83 CD LYS A 18 -2.630 10.784 -4.656 1.00 0.00 C ATOM 84 CE LYS A 18 -3.286 10.388 -5.979 1.00 0.00 C ATOM 85 NZ LYS A 18 -3.307 11.563 -6.895 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.028 9.131 -1.367 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.548 7.909 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.488 10.815 -1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.933 10.311 -2.570 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.078 8.752 -4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.636 9.238 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.175 11.612 -4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.612 11.131 -4.833 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.737 9.566 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.301 10.033 -5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.753 11.294 -7.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.849 12.335 -6.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.333 11.882 -7.073 1.00 0.00 H new ATOM 99 N GLN A 19 -1.645 9.848 0.716 1.00 0.00 N ATOM 100 CA GLN A 19 -0.912 10.210 1.923 1.00 0.00 C ATOM 101 C GLN A 19 -0.599 8.970 2.754 1.00 0.00 C ATOM 102 O GLN A 19 0.491 8.842 3.310 1.00 0.00 O ATOM 103 CB GLN A 19 -1.738 11.190 2.759 1.00 0.00 C ATOM 104 CG GLN A 19 -1.847 12.525 2.019 1.00 0.00 C ATOM 105 CD GLN A 19 -2.730 13.488 2.807 1.00 0.00 C ATOM 106 OE1 GLN A 19 -3.177 13.162 3.906 1.00 0.00 O ATOM 107 NE2 GLN A 19 -3.025 14.654 2.299 1.00 0.00 N ATOM 0 H GLN A 19 -2.593 10.222 0.665 1.00 0.00 H new ATOM 0 HA GLN A 19 0.026 10.681 1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.732 10.781 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.270 11.339 3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.855 12.957 1.883 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.265 12.366 1.025 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.653 14.922 1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.627 15.297 2.813 1.00 0.00 H new ATOM 116 N ALA A 20 -1.564 8.058 2.834 1.00 0.00 N ATOM 117 CA ALA A 20 -1.379 6.832 3.601 1.00 0.00 C ATOM 118 C ALA A 20 -0.266 5.983 2.995 1.00 0.00 C ATOM 119 O ALA A 20 0.514 5.361 3.715 1.00 0.00 O ATOM 120 CB ALA A 20 -2.682 6.029 3.621 1.00 0.00 C ATOM 0 H ALA A 20 -2.474 8.144 2.381 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.101 7.101 4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.537 5.114 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.470 6.625 4.081 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.968 5.775 2.600 1.00 0.00 H new ATOM 126 N PHE A 21 -0.198 5.964 1.668 1.00 0.00 N ATOM 127 CA PHE A 21 0.825 5.189 0.976 1.00 0.00 C ATOM 128 C PHE A 21 2.219 5.668 1.372 1.00 0.00 C ATOM 129 O PHE A 21 3.104 4.863 1.660 1.00 0.00 O ATOM 130 CB PHE A 21 0.647 5.321 -0.537 1.00 0.00 C ATOM 131 CG PHE A 21 1.695 4.495 -1.243 1.00 0.00 C ATOM 132 CD1 PHE A 21 1.551 3.105 -1.327 1.00 0.00 C ATOM 133 CD2 PHE A 21 2.811 5.119 -1.813 1.00 0.00 C ATOM 134 CE1 PHE A 21 2.522 2.339 -1.980 1.00 0.00 C ATOM 135 CE2 PHE A 21 3.783 4.352 -2.468 1.00 0.00 C ATOM 136 CZ PHE A 21 3.638 2.962 -2.552 1.00 0.00 C ATOM 0 H PHE A 21 -0.834 6.473 1.054 1.00 0.00 H new ATOM 0 HA PHE A 21 0.718 4.143 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.350 4.988 -0.827 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.732 6.366 -0.834 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.690 2.624 -0.887 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.922 6.191 -1.748 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.411 1.267 -2.043 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.644 4.833 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.387 2.370 -3.058 1.00 0.00 H new ATOM 146 N LYS A 22 2.405 6.983 1.384 1.00 0.00 N ATOM 147 CA LYS A 22 3.695 7.559 1.745 1.00 0.00 C ATOM 148 C LYS A 22 4.049 7.211 3.188 1.00 0.00 C ATOM 149 O LYS A 22 5.209 6.950 3.507 1.00 0.00 O ATOM 150 CB LYS A 22 3.656 9.078 1.578 1.00 0.00 C ATOM 151 CG LYS A 22 5.049 9.656 1.835 1.00 0.00 C ATOM 152 CD LYS A 22 5.027 11.168 1.603 1.00 0.00 C ATOM 153 CE LYS A 22 6.424 11.743 1.847 1.00 0.00 C ATOM 154 NZ LYS A 22 6.405 13.214 1.605 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.685 7.666 1.150 1.00 0.00 H new ATOM 0 HA LYS A 22 4.456 7.143 1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.324 9.335 0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.937 9.512 2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.361 9.439 2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.777 9.187 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.706 11.386 0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.307 11.639 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.741 11.536 2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.147 11.264 1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.354 13.605 1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.120 13.400 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.727 13.664 2.253 1.00 0.00 H new ATOM 168 N GLU A 23 3.043 7.217 4.058 1.00 0.00 N ATOM 169 CA GLU A 23 3.263 6.906 5.465 1.00 0.00 C ATOM 170 C GLU A 23 3.767 5.475 5.624 1.00 0.00 C ATOM 171 O GLU A 23 4.637 5.204 6.452 1.00 0.00 O ATOM 172 CB GLU A 23 1.960 7.080 6.248 1.00 0.00 C ATOM 173 CG GLU A 23 2.227 6.860 7.739 1.00 0.00 C ATOM 174 CD GLU A 23 0.953 7.104 8.539 1.00 0.00 C ATOM 175 OE1 GLU A 23 0.032 7.684 7.986 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 0.916 6.709 9.691 1.00 0.00 O ATOM 0 H GLU A 23 2.076 7.432 3.816 1.00 0.00 H new ATOM 0 HA GLU A 23 4.016 7.590 5.856 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.555 8.079 6.084 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.212 6.371 5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.582 5.843 7.907 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.014 7.533 8.079 1.00 0.00 H new ATOM 183 N LEU A 24 3.214 4.566 4.830 1.00 0.00 N ATOM 184 CA LEU A 24 3.617 3.167 4.896 1.00 0.00 C ATOM 185 C LEU A 24 5.087 3.014 4.518 1.00 0.00 C ATOM 186 O LEU A 24 5.826 2.265 5.157 1.00 0.00 O ATOM 187 CB LEU A 24 2.756 2.331 3.944 1.00 0.00 C ATOM 188 CG LEU A 24 1.324 2.262 4.479 1.00 0.00 C ATOM 189 CD1 LEU A 24 0.418 1.609 3.436 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.296 1.436 5.768 1.00 0.00 C ATOM 0 H LEU A 24 2.492 4.770 4.139 1.00 0.00 H new ATOM 0 HA LEU A 24 3.477 2.816 5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.762 2.773 2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.169 1.327 3.850 1.00 0.00 H new ATOM 0 HG LEU A 24 0.969 3.271 4.687 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.601 1.561 3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.434 2.199 2.520 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.774 0.601 3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.275 1.388 6.147 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.654 0.427 5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.939 1.904 6.514 1.00 0.00 H new ATOM 202 N LEU A 25 5.503 3.729 3.478 1.00 0.00 N ATOM 203 CA LEU A 25 6.888 3.665 3.027 1.00 0.00 C ATOM 204 C LEU A 25 7.829 4.186 4.109 1.00 0.00 C ATOM 205 O LEU A 25 8.891 3.612 4.350 1.00 0.00 O ATOM 206 CB LEU A 25 7.063 4.497 1.754 1.00 0.00 C ATOM 207 CG LEU A 25 6.305 3.832 0.602 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.322 4.753 -0.619 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.972 2.502 0.247 1.00 0.00 C ATOM 0 H LEU A 25 4.907 4.354 2.936 1.00 0.00 H new ATOM 0 HA LEU A 25 7.133 2.624 2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.689 5.508 1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.121 4.583 1.506 1.00 0.00 H new ATOM 0 HG LEU A 25 5.274 3.649 0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.782 4.280 -1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.843 5.699 -0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.353 4.937 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.430 2.031 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.004 2.682 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.958 1.844 1.116 1.00 0.00 H new ATOM 221 N LYS A 26 7.432 5.277 4.754 1.00 0.00 N ATOM 222 CA LYS A 26 8.249 5.869 5.806 1.00 0.00 C ATOM 223 C LYS A 26 8.407 4.895 6.971 1.00 0.00 C ATOM 224 O LYS A 26 9.495 4.748 7.527 1.00 0.00 O ATOM 225 CB LYS A 26 7.602 7.163 6.305 1.00 0.00 C ATOM 226 CG LYS A 26 8.527 7.840 7.320 1.00 0.00 C ATOM 227 CD LYS A 26 7.909 9.166 7.769 1.00 0.00 C ATOM 228 CE LYS A 26 8.842 9.852 8.768 1.00 0.00 C ATOM 229 NZ LYS A 26 8.249 11.154 9.187 1.00 0.00 N1+ ATOM 0 H LYS A 26 6.556 5.766 4.569 1.00 0.00 H new ATOM 0 HA LYS A 26 9.234 6.091 5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.412 7.833 5.467 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.638 6.946 6.764 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.680 7.188 8.180 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.506 8.015 6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.743 9.812 6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.936 8.989 8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.995 9.213 9.638 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.821 10.014 8.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.883 11.621 9.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.125 11.763 8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.325 10.987 9.634 1.00 0.00 H new ATOM 243 N GLU A 27 7.311 4.237 7.338 1.00 0.00 N ATOM 244 CA GLU A 27 7.339 3.285 8.442 1.00 0.00 C ATOM 245 C GLU A 27 8.236 2.099 8.100 1.00 0.00 C ATOM 246 O GLU A 27 8.982 1.609 8.949 1.00 0.00 O ATOM 247 CB GLU A 27 5.922 2.788 8.739 1.00 0.00 C ATOM 248 CG GLU A 27 5.925 1.978 10.037 1.00 0.00 C ATOM 249 CD GLU A 27 6.153 2.903 11.227 1.00 0.00 C ATOM 250 OE1 GLU A 27 6.143 4.107 11.028 1.00 0.00 O1- ATOM 251 OE2 GLU A 27 6.330 2.395 12.322 1.00 0.00 O ATOM 0 H GLU A 27 6.400 4.344 6.891 1.00 0.00 H new ATOM 0 HA GLU A 27 7.739 3.787 9.323 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.240 3.634 8.828 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.561 2.172 7.915 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.976 1.453 10.150 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.707 1.219 10.000 1.00 0.00 H new ATOM 258 N LYS A 28 8.156 1.640 6.857 1.00 0.00 N ATOM 259 CA LYS A 28 8.965 0.511 6.416 1.00 0.00 C ATOM 260 C LYS A 28 10.355 0.980 5.997 1.00 0.00 C ATOM 261 O LYS A 28 10.502 2.024 5.359 1.00 0.00 O ATOM 262 CB LYS A 28 8.285 -0.191 5.240 1.00 0.00 C ATOM 263 CG LYS A 28 6.985 -0.842 5.715 1.00 0.00 C ATOM 264 CD LYS A 28 6.290 -1.519 4.533 1.00 0.00 C ATOM 265 CE LYS A 28 4.955 -2.105 4.994 1.00 0.00 C ATOM 266 NZ LYS A 28 5.206 -3.216 5.956 1.00 0.00 N1+ ATOM 0 H LYS A 28 7.543 2.029 6.141 1.00 0.00 H new ATOM 0 HA LYS A 28 9.065 -0.188 7.247 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.076 0.526 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.950 -0.946 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.197 -1.575 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.329 -0.090 6.154 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.126 -0.798 3.732 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.924 -2.307 4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.349 -1.331 5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.391 -2.472 4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.342 -3.786 6.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.976 -3.817 5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.475 -2.821 6.880 1.00 0.00 H new ATOM 280 N ARG A 29 11.372 0.203 6.357 1.00 0.00 N ATOM 281 CA ARG A 29 12.745 0.550 6.010 1.00 0.00 C ATOM 282 C ARG A 29 12.941 0.526 4.498 1.00 0.00 C ATOM 283 O ARG A 29 13.608 1.396 3.938 1.00 0.00 O ATOM 284 CB ARG A 29 13.714 -0.435 6.667 1.00 0.00 C ATOM 285 CG ARG A 29 13.753 -0.185 8.176 1.00 0.00 C ATOM 286 CD ARG A 29 14.680 -1.206 8.839 1.00 0.00 C ATOM 287 NE ARG A 29 14.743 -0.973 10.277 1.00 0.00 N ATOM 288 CZ ARG A 29 15.401 -1.803 11.079 1.00 0.00 C ATOM 289 NH1 ARG A 29 15.997 -2.853 10.584 1.00 0.00 N ATOM 290 NH2 ARG A 29 15.433 -1.580 12.365 1.00 0.00 N1+ ATOM 0 H ARG A 29 11.273 -0.664 6.885 1.00 0.00 H new ATOM 0 HA ARG A 29 12.947 1.557 6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 29 13.400 -1.459 6.466 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.711 -0.318 6.243 1.00 0.00 H new ATOM 0 HG2 ARG A 29 14.105 0.827 8.379 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.750 -0.264 8.594 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.320 -2.216 8.643 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.679 -1.134 8.408 1.00 0.00 H new ATOM 0 HE ARG A 29 14.274 -0.159 10.674 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.958 -3.036 9.581 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.502 -3.490 11.200 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.953 -0.769 12.754 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.938 -2.217 12.981 1.00 0.00 H new ATOM 304 N VAL A 30 12.355 -0.473 3.846 1.00 0.00 N ATOM 305 CA VAL A 30 12.473 -0.599 2.398 1.00 0.00 C ATOM 306 C VAL A 30 13.892 -0.265 1.949 1.00 0.00 C ATOM 307 O VAL A 30 14.130 0.772 1.328 1.00 0.00 O ATOM 308 CB VAL A 30 11.481 0.337 1.709 1.00 0.00 C ATOM 309 CG1 VAL A 30 11.719 0.312 0.198 1.00 0.00 C ATOM 310 CG2 VAL A 30 10.054 -0.127 2.006 1.00 0.00 C ATOM 0 H VAL A 30 11.798 -1.201 4.293 1.00 0.00 H new ATOM 0 HA VAL A 30 12.248 -1.629 2.120 1.00 0.00 H new ATOM 0 HB VAL A 30 11.620 1.352 2.082 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.011 0.980 -0.293 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.736 0.641 -0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.580 -0.702 -0.176 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.345 0.540 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.916 -1.142 1.633 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.883 -0.110 3.082 1.00 0.00 H new ATOM 320 N PRO A 31 14.828 -1.124 2.245 1.00 0.00 N ATOM 321 CA PRO A 31 16.257 -0.921 1.869 1.00 0.00 C ATOM 322 C PRO A 31 16.416 -0.528 0.403 1.00 0.00 C ATOM 323 O PRO A 31 15.705 -1.028 -0.466 1.00 0.00 O ATOM 324 CB PRO A 31 16.896 -2.287 2.136 1.00 0.00 C ATOM 325 CG PRO A 31 16.035 -2.937 3.168 1.00 0.00 C ATOM 326 CD PRO A 31 14.624 -2.380 2.982 1.00 0.00 C ATOM 0 HA PRO A 31 16.717 -0.109 2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.937 -2.885 1.226 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.920 -2.178 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.041 -4.021 3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.406 -2.724 4.171 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.993 -3.072 2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.135 -2.205 3.940 1.00 0.00 H new ATOM 334 N SER A 32 17.348 0.383 0.142 1.00 0.00 N ATOM 335 CA SER A 32 17.588 0.847 -1.219 1.00 0.00 C ATOM 336 C SER A 32 18.096 -0.294 -2.092 1.00 0.00 C ATOM 337 O SER A 32 18.006 -0.240 -3.317 1.00 0.00 O ATOM 338 CB SER A 32 18.614 1.982 -1.210 1.00 0.00 C ATOM 339 OG SER A 32 19.825 1.515 -0.631 1.00 0.00 O ATOM 0 H SER A 32 17.945 0.812 0.849 1.00 0.00 H new ATOM 0 HA SER A 32 16.647 1.212 -1.630 1.00 0.00 H new ATOM 0 HB2 SER A 32 18.795 2.333 -2.226 1.00 0.00 H new ATOM 0 HB3 SER A 32 18.230 2.830 -0.644 1.00 0.00 H new ATOM 0 HG SER A 32 20.485 2.239 -0.625 1.00 0.00 H new ATOM 345 N ASN A 33 18.633 -1.328 -1.449 1.00 0.00 N ATOM 346 CA ASN A 33 19.154 -2.478 -2.175 1.00 0.00 C ATOM 347 C ASN A 33 18.035 -3.175 -2.947 1.00 0.00 C ATOM 348 O ASN A 33 18.227 -3.603 -4.087 1.00 0.00 O ATOM 349 CB ASN A 33 19.800 -3.470 -1.205 1.00 0.00 C ATOM 350 CG ASN A 33 21.156 -2.940 -0.741 1.00 0.00 C ATOM 351 OD1 ASN A 33 21.713 -2.040 -1.368 1.00 0.00 O ATOM 352 ND2 ASN A 33 21.696 -3.414 0.346 1.00 0.00 N ATOM 0 H ASN A 33 18.717 -1.391 -0.434 1.00 0.00 H new ATOM 0 HA ASN A 33 19.906 -2.124 -2.880 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.148 -3.627 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.926 -4.437 -1.691 1.00 0.00 H new ATOM 0 HD21 ASN A 33 22.584 -3.039 0.680 1.00 0.00 H new ATOM 0 HD22 ASN A 33 21.231 -4.160 0.863 1.00 0.00 H new ATOM 359 N ALA A 34 16.871 -3.288 -2.318 1.00 0.00 N ATOM 360 CA ALA A 34 15.729 -3.933 -2.954 1.00 0.00 C ATOM 361 C ALA A 34 15.355 -3.208 -4.244 1.00 0.00 C ATOM 362 O ALA A 34 16.222 -2.698 -4.954 1.00 0.00 O ATOM 363 CB ALA A 34 14.531 -3.933 -2.003 1.00 0.00 C ATOM 0 H ALA A 34 16.694 -2.944 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 34 16.003 -4.961 -3.192 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.682 -4.417 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 34 14.788 -4.476 -1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.267 -2.906 -1.750 1.00 0.00 H new ATOM 369 N SER A 35 14.059 -3.162 -4.545 1.00 0.00 N ATOM 370 CA SER A 35 13.585 -2.498 -5.748 1.00 0.00 C ATOM 371 C SER A 35 12.110 -2.129 -5.610 1.00 0.00 C ATOM 372 O SER A 35 11.403 -2.666 -4.759 1.00 0.00 O ATOM 373 CB SER A 35 13.775 -3.414 -6.957 1.00 0.00 C ATOM 374 OG SER A 35 13.171 -4.671 -6.692 1.00 0.00 O ATOM 0 H SER A 35 13.324 -3.576 -3.972 1.00 0.00 H new ATOM 0 HA SER A 35 14.163 -1.585 -5.891 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.329 -2.963 -7.843 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.837 -3.544 -7.166 1.00 0.00 H new ATOM 0 HG SER A 35 13.851 -5.300 -6.372 1.00 0.00 H new ATOM 380 N TRP A 36 11.657 -1.216 -6.455 1.00 0.00 N ATOM 381 CA TRP A 36 10.264 -0.780 -6.423 1.00 0.00 C ATOM 382 C TRP A 36 9.328 -1.968 -6.627 1.00 0.00 C ATOM 383 O TRP A 36 8.296 -2.078 -5.963 1.00 0.00 O ATOM 384 CB TRP A 36 10.013 0.260 -7.518 1.00 0.00 C ATOM 385 CG TRP A 36 8.542 0.490 -7.658 1.00 0.00 C ATOM 386 CD1 TRP A 36 7.757 -0.060 -8.611 1.00 0.00 C ATOM 387 CD2 TRP A 36 7.669 1.324 -6.840 1.00 0.00 C ATOM 388 NE1 TRP A 36 6.457 0.378 -8.429 1.00 0.00 N ATOM 389 CE2 TRP A 36 6.353 1.235 -7.352 1.00 0.00 C ATOM 390 CE3 TRP A 36 7.890 2.140 -5.716 1.00 0.00 C ATOM 391 CZ2 TRP A 36 5.293 1.929 -6.768 1.00 0.00 C ATOM 392 CZ3 TRP A 36 6.825 2.841 -5.126 1.00 0.00 C ATOM 393 CH2 TRP A 36 5.530 2.735 -5.652 1.00 0.00 C ATOM 0 H TRP A 36 12.228 -0.763 -7.169 1.00 0.00 H new ATOM 0 HA TRP A 36 10.066 -0.335 -5.448 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.516 1.194 -7.269 1.00 0.00 H new ATOM 0 HB3 TRP A 36 10.430 -0.085 -8.464 1.00 0.00 H new ATOM 0 HD1 TRP A 36 8.090 -0.732 -9.388 1.00 0.00 H new ATOM 0 HE1 TRP A 36 5.672 0.101 -9.018 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.884 2.228 -5.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.297 1.844 -7.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 7.005 3.465 -4.263 1.00 0.00 H new ATOM 0 HH2 TRP A 36 4.715 3.277 -5.194 1.00 0.00 H new ATOM 404 N GLU A 37 9.696 -2.855 -7.545 1.00 0.00 N ATOM 405 CA GLU A 37 8.879 -4.030 -7.827 1.00 0.00 C ATOM 406 C GLU A 37 8.798 -4.932 -6.599 1.00 0.00 C ATOM 407 O GLU A 37 7.721 -5.402 -6.235 1.00 0.00 O ATOM 408 CB GLU A 37 9.480 -4.814 -8.995 1.00 0.00 C ATOM 409 CG GLU A 37 9.350 -3.995 -10.282 1.00 0.00 C ATOM 410 CD GLU A 37 10.024 -4.729 -11.436 1.00 0.00 C ATOM 411 OE1 GLU A 37 10.530 -5.816 -11.208 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 10.022 -4.194 -12.533 1.00 0.00 O ATOM 0 H GLU A 37 10.547 -2.784 -8.102 1.00 0.00 H new ATOM 0 HA GLU A 37 7.875 -3.697 -8.089 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.529 -5.035 -8.797 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.968 -5.770 -9.107 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.298 -3.827 -10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.807 -3.015 -10.147 1.00 0.00 H new ATOM 419 N GLN A 38 9.941 -5.163 -5.962 1.00 0.00 N ATOM 420 CA GLN A 38 9.983 -6.004 -4.771 1.00 0.00 C ATOM 421 C GLN A 38 9.232 -5.344 -3.619 1.00 0.00 C ATOM 422 O GLN A 38 8.498 -6.004 -2.886 1.00 0.00 O ATOM 423 CB GLN A 38 11.436 -6.254 -4.360 1.00 0.00 C ATOM 424 CG GLN A 38 12.111 -7.155 -5.396 1.00 0.00 C ATOM 425 CD GLN A 38 13.583 -7.343 -5.044 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.347 -6.378 -5.030 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.027 -8.535 -4.749 1.00 0.00 N ATOM 0 H GLN A 38 10.844 -4.783 -6.247 1.00 0.00 H new ATOM 0 HA GLN A 38 9.502 -6.954 -5.004 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.971 -5.308 -4.282 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.472 -6.723 -3.376 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.610 -8.123 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.019 -6.714 -6.389 1.00 0.00 H new ATOM 0 HE21 GLN A 38 13.392 -9.333 -4.761 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.009 -8.668 -4.506 1.00 0.00 H new ATOM 436 N ALA A 39 9.424 -4.037 -3.467 1.00 0.00 N ATOM 437 CA ALA A 39 8.762 -3.297 -2.399 1.00 0.00 C ATOM 438 C ALA A 39 7.247 -3.333 -2.582 1.00 0.00 C ATOM 439 O ALA A 39 6.497 -3.425 -1.612 1.00 0.00 O ATOM 440 CB ALA A 39 9.245 -1.846 -2.392 1.00 0.00 C ATOM 0 H ALA A 39 10.028 -3.473 -4.065 1.00 0.00 H new ATOM 0 HA ALA A 39 9.012 -3.766 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.746 -1.300 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.323 -1.822 -2.230 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.011 -1.380 -3.349 1.00 0.00 H new ATOM 446 N MET A 40 6.807 -3.256 -3.832 1.00 0.00 N ATOM 447 CA MET A 40 5.379 -3.279 -4.131 1.00 0.00 C ATOM 448 C MET A 40 4.773 -4.622 -3.732 1.00 0.00 C ATOM 449 O MET A 40 3.659 -4.690 -3.231 1.00 0.00 O ATOM 450 CB MET A 40 5.154 -3.037 -5.624 1.00 0.00 C ATOM 451 CG MET A 40 3.653 -2.970 -5.911 1.00 0.00 C ATOM 452 SD MET A 40 3.389 -2.609 -7.664 1.00 0.00 S ATOM 453 CE MET A 40 3.487 -4.314 -8.263 1.00 0.00 C ATOM 0 H MET A 40 7.412 -3.178 -4.649 1.00 0.00 H new ATOM 0 HA MET A 40 4.892 -2.489 -3.560 1.00 0.00 H new ATOM 0 HB2 MET A 40 5.635 -2.108 -5.929 1.00 0.00 H new ATOM 0 HB3 MET A 40 5.611 -3.838 -6.206 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.179 -3.916 -5.648 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.188 -2.199 -5.296 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.296 -4.334 -9.336 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.482 -4.713 -8.064 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.743 -4.923 -7.750 1.00 0.00 H new ATOM 463 N LYS A 41 5.515 -5.693 -3.970 1.00 0.00 N ATOM 464 CA LYS A 41 5.048 -7.029 -3.629 1.00 0.00 C ATOM 465 C LYS A 41 4.971 -7.207 -2.116 1.00 0.00 C ATOM 466 O LYS A 41 4.132 -7.952 -1.608 1.00 0.00 O ATOM 467 CB LYS A 41 5.984 -8.084 -4.224 1.00 0.00 C ATOM 468 CG LYS A 41 5.852 -8.082 -5.749 1.00 0.00 C ATOM 469 CD LYS A 41 6.806 -9.118 -6.346 1.00 0.00 C ATOM 470 CE LYS A 41 6.670 -9.119 -7.870 1.00 0.00 C ATOM 471 NZ LYS A 41 7.608 -10.120 -8.452 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.441 -5.664 -4.397 1.00 0.00 H new ATOM 0 HA LYS A 41 4.049 -7.156 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.015 -7.874 -3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.737 -9.069 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.825 -8.310 -6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.081 -7.092 -6.143 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.833 -8.888 -6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.579 -10.108 -5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.645 -9.357 -8.154 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.888 -8.127 -8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.516 -10.121 -9.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.584 -9.873 -8.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.380 -11.065 -8.083 1.00 0.00 H new ATOM 485 N MET A 42 5.871 -6.539 -1.404 1.00 0.00 N ATOM 486 CA MET A 42 5.911 -6.654 0.048 1.00 0.00 C ATOM 487 C MET A 42 4.620 -6.147 0.677 1.00 0.00 C ATOM 488 O MET A 42 4.067 -6.785 1.572 1.00 0.00 O ATOM 489 CB MET A 42 7.092 -5.846 0.599 1.00 0.00 C ATOM 490 CG MET A 42 8.398 -6.605 0.351 1.00 0.00 C ATOM 491 SD MET A 42 9.801 -5.577 0.855 1.00 0.00 S ATOM 492 CE MET A 42 9.434 -5.540 2.625 1.00 0.00 C ATOM 0 H MET A 42 6.575 -5.919 -1.803 1.00 0.00 H new ATOM 0 HA MET A 42 6.029 -7.708 0.300 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.132 -4.868 0.119 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.959 -5.671 1.667 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.399 -7.540 0.911 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.485 -6.865 -0.704 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.355 -5.377 3.184 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.734 -4.731 2.835 1.00 0.00 H new ATOM 0 HE3 MET A 42 8.991 -6.490 2.925 1.00 0.00 H new ATOM 502 N ILE A 43 4.145 -5.006 0.196 1.00 0.00 N ATOM 503 CA ILE A 43 2.914 -4.424 0.715 1.00 0.00 C ATOM 504 C ILE A 43 1.696 -5.220 0.265 1.00 0.00 C ATOM 505 O ILE A 43 0.667 -5.229 0.938 1.00 0.00 O ATOM 506 CB ILE A 43 2.787 -2.974 0.246 1.00 0.00 C ATOM 507 CG1 ILE A 43 2.902 -2.923 -1.276 1.00 0.00 C ATOM 508 CG2 ILE A 43 3.901 -2.130 0.871 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.538 -1.524 -1.773 1.00 0.00 C ATOM 0 H ILE A 43 4.590 -4.468 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 43 2.957 -4.454 1.804 1.00 0.00 H new ATOM 0 HB ILE A 43 1.820 -2.577 0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.917 -3.176 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.240 -3.663 -1.725 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.807 -1.097 0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.819 -2.167 1.957 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.871 -2.524 0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.621 -1.491 -2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.515 -1.289 -1.480 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.218 -0.794 -1.335 1.00 0.00 H new ATOM 521 N ILE A 44 1.827 -5.888 -0.874 1.00 0.00 N ATOM 522 CA ILE A 44 0.735 -6.690 -1.409 1.00 0.00 C ATOM 523 C ILE A 44 0.412 -7.849 -0.475 1.00 0.00 C ATOM 524 O ILE A 44 -0.756 -8.163 -0.240 1.00 0.00 O ATOM 525 CB ILE A 44 1.098 -7.224 -2.793 1.00 0.00 C ATOM 526 CG1 ILE A 44 0.904 -6.119 -3.834 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.202 -8.415 -3.133 1.00 0.00 C ATOM 528 CD1 ILE A 44 1.497 -6.565 -5.172 1.00 0.00 C ATOM 0 H ILE A 44 2.674 -5.891 -1.442 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.146 -6.054 -1.493 1.00 0.00 H new ATOM 0 HB ILE A 44 2.140 -7.545 -2.797 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.157 -5.897 -3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.386 -5.201 -3.499 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.462 -8.795 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.345 -9.201 -2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.841 -8.099 -3.129 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.358 -5.777 -5.912 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.562 -6.764 -5.050 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.994 -7.472 -5.509 1.00 0.00 H new ATOM 540 N ASN A 45 1.452 -8.486 0.050 1.00 0.00 N ATOM 541 CA ASN A 45 1.266 -9.617 0.952 1.00 0.00 C ATOM 542 C ASN A 45 0.485 -9.184 2.188 1.00 0.00 C ATOM 543 O ASN A 45 -0.395 -9.905 2.659 1.00 0.00 O ATOM 544 CB ASN A 45 2.626 -10.176 1.376 1.00 0.00 C ATOM 545 CG ASN A 45 3.233 -10.992 0.242 1.00 0.00 C ATOM 546 OD1 ASN A 45 2.525 -11.398 -0.680 1.00 0.00 O ATOM 547 ND2 ASN A 45 4.513 -11.250 0.246 1.00 0.00 N ATOM 0 H ASN A 45 2.426 -8.242 -0.131 1.00 0.00 H new ATOM 0 HA ASN A 45 0.704 -10.391 0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.296 -9.359 1.646 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.511 -10.800 2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.927 -11.788 -0.515 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.099 -10.913 1.010 1.00 0.00 H new ATOM 554 N ASP A 46 0.809 -7.999 2.703 1.00 0.00 N ATOM 555 CA ASP A 46 0.132 -7.473 3.875 1.00 0.00 C ATOM 556 C ASP A 46 -1.386 -7.637 3.733 1.00 0.00 C ATOM 557 O ASP A 46 -2.015 -6.948 2.923 1.00 0.00 O ATOM 558 CB ASP A 46 0.471 -6.001 4.070 1.00 0.00 C ATOM 559 CG ASP A 46 0.754 -5.723 5.545 1.00 0.00 C ATOM 560 OD1 ASP A 46 1.694 -6.300 6.067 1.00 0.00 O1- ATOM 561 OD2 ASP A 46 0.029 -4.936 6.129 1.00 0.00 O ATOM 0 H ASP A 46 1.535 -7.390 2.324 1.00 0.00 H new ATOM 0 HA ASP A 46 0.472 -8.034 4.746 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.340 -5.736 3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.356 -5.380 3.726 1.00 0.00 H new ATOM 566 N PRO A 47 -1.978 -8.520 4.494 1.00 0.00 N ATOM 567 CA PRO A 47 -3.442 -8.775 4.442 1.00 0.00 C ATOM 568 C PRO A 47 -4.253 -7.483 4.467 1.00 0.00 C ATOM 569 O PRO A 47 -5.285 -7.377 3.802 1.00 0.00 O ATOM 570 CB PRO A 47 -3.701 -9.600 5.706 1.00 0.00 C ATOM 571 CG PRO A 47 -2.409 -10.279 6.015 1.00 0.00 C ATOM 572 CD PRO A 47 -1.310 -9.384 5.484 1.00 0.00 C ATOM 0 HA PRO A 47 -3.740 -9.278 3.522 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.016 -8.963 6.532 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.497 -10.327 5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -2.299 -10.432 7.089 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.367 -11.263 5.547 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.858 -8.796 6.282 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -0.511 -9.967 5.026 1.00 0.00 H new ATOM 580 N ARG A 48 -3.778 -6.503 5.226 1.00 0.00 N ATOM 581 CA ARG A 48 -4.466 -5.221 5.319 1.00 0.00 C ATOM 582 C ARG A 48 -4.503 -4.529 3.959 1.00 0.00 C ATOM 583 O ARG A 48 -5.459 -3.826 3.634 1.00 0.00 O ATOM 584 CB ARG A 48 -3.756 -4.320 6.331 1.00 0.00 C ATOM 585 CG ARG A 48 -3.991 -4.856 7.745 1.00 0.00 C ATOM 586 CD ARG A 48 -3.241 -3.984 8.753 1.00 0.00 C ATOM 587 NE ARG A 48 -3.478 -4.464 10.109 1.00 0.00 N ATOM 588 CZ ARG A 48 -2.835 -3.935 11.147 1.00 0.00 C ATOM 589 NH1 ARG A 48 -1.961 -2.987 10.959 1.00 0.00 N ATOM 590 NH2 ARG A 48 -3.023 -4.419 12.346 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.926 -6.570 5.782 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.489 -5.404 5.648 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.688 -4.286 6.117 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.130 -3.299 6.251 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.057 -4.858 7.972 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.648 -5.888 7.816 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -2.173 -4.000 8.535 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.569 -2.948 8.664 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.148 -5.218 10.265 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -1.769 -2.650 10.016 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.469 -2.582 11.755 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.662 -5.202 12.486 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.531 -4.014 13.142 1.00 0.00 H new ATOM 604 N TYR A 49 -3.455 -4.734 3.169 1.00 0.00 N ATOM 605 CA TYR A 49 -3.375 -4.126 1.846 1.00 0.00 C ATOM 606 C TYR A 49 -4.521 -4.612 0.963 1.00 0.00 C ATOM 607 O TYR A 49 -4.854 -3.983 -0.042 1.00 0.00 O ATOM 608 CB TYR A 49 -2.040 -4.474 1.189 1.00 0.00 C ATOM 609 CG TYR A 49 -1.935 -3.772 -0.144 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.599 -2.415 -0.196 1.00 0.00 C ATOM 611 CD2 TYR A 49 -2.175 -4.479 -1.328 1.00 0.00 C ATOM 612 CE1 TYR A 49 -1.500 -1.764 -1.432 1.00 0.00 C ATOM 613 CE2 TYR A 49 -2.076 -3.830 -2.564 1.00 0.00 C ATOM 614 CZ TYR A 49 -1.740 -2.472 -2.616 1.00 0.00 C ATOM 615 OH TYR A 49 -1.644 -1.831 -3.834 1.00 0.00 O ATOM 0 H TYR A 49 -2.653 -5.313 3.420 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.451 -3.045 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.215 -4.174 1.836 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.961 -5.552 1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.416 -1.869 0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -2.437 -5.526 -1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.239 -0.717 -1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.259 -4.377 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.840 -2.466 -4.554 1.00 0.00 H new ATOM 625 N SER A 50 -5.119 -5.736 1.344 1.00 0.00 N ATOM 626 CA SER A 50 -6.225 -6.299 0.578 1.00 0.00 C ATOM 627 C SER A 50 -7.388 -5.317 0.516 1.00 0.00 C ATOM 628 O SER A 50 -8.006 -5.137 -0.533 1.00 0.00 O ATOM 629 CB SER A 50 -6.691 -7.607 1.219 1.00 0.00 C ATOM 630 OG SER A 50 -7.740 -8.164 0.439 1.00 0.00 O ATOM 0 H SER A 50 -4.859 -6.272 2.172 1.00 0.00 H new ATOM 0 HA SER A 50 -5.877 -6.496 -0.436 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.860 -8.309 1.286 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.036 -7.424 2.236 1.00 0.00 H new ATOM 0 HG SER A 50 -8.040 -9.003 0.846 1.00 0.00 H new ATOM 636 N ALA A 51 -7.683 -4.683 1.647 1.00 0.00 N ATOM 637 CA ALA A 51 -8.776 -3.720 1.709 1.00 0.00 C ATOM 638 C ALA A 51 -8.507 -2.543 0.776 1.00 0.00 C ATOM 639 O ALA A 51 -9.422 -2.027 0.135 1.00 0.00 O ATOM 640 CB ALA A 51 -8.939 -3.208 3.142 1.00 0.00 C ATOM 0 H ALA A 51 -7.184 -4.818 2.527 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.693 -4.218 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -9.757 -2.489 3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.160 -4.045 3.805 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.016 -2.725 3.463 1.00 0.00 H new ATOM 646 N LEU A 52 -7.247 -2.129 0.700 1.00 0.00 N ATOM 647 CA LEU A 52 -6.871 -1.016 -0.164 1.00 0.00 C ATOM 648 C LEU A 52 -7.146 -1.350 -1.625 1.00 0.00 C ATOM 649 O LEU A 52 -7.636 -0.511 -2.382 1.00 0.00 O ATOM 650 CB LEU A 52 -5.385 -0.694 0.018 1.00 0.00 C ATOM 651 CG LEU A 52 -5.198 0.178 1.259 1.00 0.00 C ATOM 652 CD1 LEU A 52 -3.789 -0.023 1.819 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.387 1.650 0.879 1.00 0.00 C ATOM 0 H LEU A 52 -6.474 -2.543 1.221 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.469 -0.148 0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.812 -1.616 0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.004 -0.177 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.932 -0.103 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.657 0.599 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.650 -1.070 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.054 0.258 1.065 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.254 2.274 1.763 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.651 1.928 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.390 1.797 0.479 1.00 0.00 H new ATOM 665 N ALA A 53 -6.828 -2.580 -2.016 1.00 0.00 N ATOM 666 CA ALA A 53 -7.046 -3.013 -3.392 1.00 0.00 C ATOM 667 C ALA A 53 -8.536 -3.017 -3.723 1.00 0.00 C ATOM 668 O ALA A 53 -8.937 -2.633 -4.821 1.00 0.00 O ATOM 669 CB ALA A 53 -6.474 -4.418 -3.593 1.00 0.00 C ATOM 0 H ALA A 53 -6.422 -3.289 -1.406 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.539 -2.315 -4.058 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -6.640 -4.735 -4.623 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.404 -4.409 -3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.969 -5.113 -2.915 1.00 0.00 H new ATOM 675 N LYS A 54 -9.348 -3.452 -2.765 1.00 0.00 N ATOM 676 CA LYS A 54 -10.792 -3.499 -2.965 1.00 0.00 C ATOM 677 C LYS A 54 -11.352 -2.096 -3.174 1.00 0.00 C ATOM 678 O LYS A 54 -12.206 -1.879 -4.034 1.00 0.00 O ATOM 679 CB LYS A 54 -11.465 -4.144 -1.752 1.00 0.00 C ATOM 680 CG LYS A 54 -11.090 -5.626 -1.686 1.00 0.00 C ATOM 681 CD LYS A 54 -11.750 -6.266 -0.463 1.00 0.00 C ATOM 682 CE LYS A 54 -11.381 -7.750 -0.402 1.00 0.00 C ATOM 683 NZ LYS A 54 -12.013 -8.371 0.795 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.034 -3.775 -1.850 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.997 -4.094 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.153 -3.638 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.547 -4.035 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.413 -6.134 -2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.007 -5.736 -1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.423 -5.761 0.446 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.833 -6.151 -0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.716 -8.256 -1.307 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.298 -7.865 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.762 -9.379 0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.672 -7.894 1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.047 -8.274 0.732 1.00 0.00 H new ATOM 697 N LEU A 55 -10.866 -1.146 -2.382 1.00 0.00 N ATOM 698 CA LEU A 55 -11.326 0.233 -2.488 1.00 0.00 C ATOM 699 C LEU A 55 -12.849 0.288 -2.546 1.00 0.00 C ATOM 700 O LEU A 55 -13.430 1.301 -2.933 1.00 0.00 O ATOM 701 CB LEU A 55 -10.742 0.882 -3.744 1.00 0.00 C ATOM 702 CG LEU A 55 -9.806 2.023 -3.341 1.00 0.00 C ATOM 703 CD1 LEU A 55 -9.103 2.570 -4.584 1.00 0.00 C ATOM 704 CD2 LEU A 55 -10.619 3.140 -2.683 1.00 0.00 C ATOM 0 H LEU A 55 -10.159 -1.304 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.988 0.778 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -10.198 0.141 -4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.544 1.262 -4.377 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.062 1.651 -2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.436 3.383 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -8.524 1.775 -5.054 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.847 2.943 -5.288 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -9.953 3.954 -2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -11.363 3.512 -3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -11.121 2.751 -1.797 1.00 0.00 H new ATOM 716 N SER A 56 -13.491 -0.810 -2.157 1.00 0.00 N ATOM 717 CA SER A 56 -14.948 -0.875 -2.169 1.00 0.00 C ATOM 718 C SER A 56 -15.441 -1.997 -1.262 1.00 0.00 C ATOM 719 O SER A 56 -14.665 -2.586 -0.509 1.00 0.00 O ATOM 720 CB SER A 56 -15.448 -1.113 -3.594 1.00 0.00 C ATOM 721 OG SER A 56 -15.055 -2.411 -4.019 1.00 0.00 O ATOM 0 H SER A 56 -13.030 -1.660 -1.832 1.00 0.00 H new ATOM 0 HA SER A 56 -15.338 0.074 -1.801 1.00 0.00 H new ATOM 0 HB2 SER A 56 -16.533 -1.019 -3.631 1.00 0.00 H new ATOM 0 HB3 SER A 56 -15.039 -0.358 -4.266 1.00 0.00 H new ATOM 0 HG SER A 56 -14.078 -2.454 -4.078 1.00 0.00 H new