USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.992 X(o=-0.99,f=-0.97) 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+ -156:sc= -1.16 (180deg=-1.63) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0704 K(o=-0.07,f=-2.2!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0295 USER MOD Single : A 38 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.23) USER MOD Single : A 40 MET CE :methyl 179:sc= 0 (180deg=-0.000417) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 150:sc= -0.176 (180deg=-1.21) USER MOD Single : A 45 ASN : amide:sc= -0.105 K(o=-0.11,f=-2.2!) 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 80:sc= -0.312 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -9.512 11.305 -2.916 1.00 0.00 N ATOM 16 CA LYS A 14 -8.656 10.136 -2.746 1.00 0.00 C ATOM 17 C LYS A 14 -7.247 10.559 -2.343 1.00 0.00 C ATOM 18 O LYS A 14 -6.302 9.776 -2.444 1.00 0.00 O ATOM 19 CB LYS A 14 -8.598 9.338 -4.049 1.00 0.00 C ATOM 20 CG LYS A 14 -10.015 9.150 -4.597 1.00 0.00 C ATOM 21 CD LYS A 14 -10.229 7.682 -4.968 1.00 0.00 C ATOM 22 CE LYS A 14 -11.646 7.494 -5.514 1.00 0.00 C ATOM 23 NZ LYS A 14 -12.438 6.664 -4.563 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -9.076 9.512 -1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.980 9.860 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.133 8.368 -3.873 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.748 9.458 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.165 9.783 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.497 7.374 -5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.078 7.049 -4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.125 8.463 -5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.610 7.012 -6.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.401 6.536 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.984 5.735 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.483 7.141 -3.640 1.00 0.00 H new ATOM 37 N GLU A 15 -7.114 11.800 -1.887 1.00 0.00 N ATOM 38 CA GLU A 15 -5.815 12.316 -1.472 1.00 0.00 C ATOM 39 C GLU A 15 -5.314 11.576 -0.236 1.00 0.00 C ATOM 40 O GLU A 15 -4.118 11.317 -0.099 1.00 0.00 O ATOM 41 CB GLU A 15 -5.921 13.812 -1.166 1.00 0.00 C ATOM 42 CG GLU A 15 -6.191 14.580 -2.460 1.00 0.00 C ATOM 43 CD GLU A 15 -6.385 16.061 -2.157 1.00 0.00 C ATOM 44 OE1 GLU A 15 -6.283 16.427 -0.997 1.00 0.00 O ATOM 45 OE2 GLU A 15 -6.633 16.809 -3.088 1.00 0.00 O1- ATOM 0 H GLU A 15 -7.884 12.463 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.107 12.161 -2.286 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.723 13.992 -0.450 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.998 14.166 -0.706 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.359 14.448 -3.151 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.079 14.181 -2.950 1.00 0.00 H new ATOM 52 N GLU A 16 -6.236 11.240 0.660 1.00 0.00 N ATOM 53 CA GLU A 16 -5.874 10.529 1.882 1.00 0.00 C ATOM 54 C GLU A 16 -5.348 9.136 1.557 1.00 0.00 C ATOM 55 O GLU A 16 -4.398 8.660 2.179 1.00 0.00 O ATOM 56 CB GLU A 16 -7.095 10.414 2.799 1.00 0.00 C ATOM 57 CG GLU A 16 -7.479 11.801 3.317 1.00 0.00 C ATOM 58 CD GLU A 16 -8.745 11.709 4.163 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.252 10.610 4.317 1.00 0.00 O ATOM 60 OE2 GLU A 16 -9.188 12.738 4.645 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.231 11.446 0.565 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.089 11.091 2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.931 9.973 2.255 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.873 9.751 3.635 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.664 12.215 3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.640 12.480 2.479 1.00 0.00 H new ATOM 67 N ALA A 17 -5.969 8.487 0.577 1.00 0.00 N ATOM 68 CA ALA A 17 -5.553 7.147 0.178 1.00 0.00 C ATOM 69 C ALA A 17 -4.130 7.169 -0.373 1.00 0.00 C ATOM 70 O ALA A 17 -3.335 6.269 -0.103 1.00 0.00 O ATOM 71 CB ALA A 17 -6.505 6.601 -0.888 1.00 0.00 C ATOM 0 H ALA A 17 -6.756 8.863 0.048 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.581 6.502 1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.188 5.600 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.517 6.558 -0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.490 7.256 -1.759 1.00 0.00 H new ATOM 77 N LYS A 18 -3.817 8.205 -1.144 1.00 0.00 N ATOM 78 CA LYS A 18 -2.486 8.337 -1.727 1.00 0.00 C ATOM 79 C LYS A 18 -1.435 8.501 -0.633 1.00 0.00 C ATOM 80 O LYS A 18 -0.349 7.926 -0.711 1.00 0.00 O ATOM 81 CB LYS A 18 -2.443 9.546 -2.663 1.00 0.00 C ATOM 82 CG LYS A 18 -3.323 9.275 -3.885 1.00 0.00 C ATOM 83 CD LYS A 18 -3.292 10.488 -4.817 1.00 0.00 C ATOM 84 CE LYS A 18 -4.165 10.214 -6.042 1.00 0.00 C ATOM 85 NZ LYS A 18 -4.142 11.400 -6.943 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.461 8.960 -1.379 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.267 7.432 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.792 10.437 -2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.417 9.741 -2.976 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.969 8.389 -4.412 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.347 9.071 -3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.652 11.373 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.268 10.696 -5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.801 9.334 -6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.188 9.999 -5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.736 11.214 -7.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.509 12.230 -6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.165 11.585 -7.248 1.00 0.00 H new ATOM 99 N GLN A 19 -1.765 9.290 0.383 1.00 0.00 N ATOM 100 CA GLN A 19 -0.842 9.526 1.485 1.00 0.00 C ATOM 101 C GLN A 19 -0.575 8.231 2.244 1.00 0.00 C ATOM 102 O GLN A 19 0.510 8.034 2.793 1.00 0.00 O ATOM 103 CB GLN A 19 -1.422 10.572 2.443 1.00 0.00 C ATOM 104 CG GLN A 19 -0.372 10.962 3.490 1.00 0.00 C ATOM 105 CD GLN A 19 0.773 11.710 2.816 1.00 0.00 C ATOM 106 OE1 GLN A 19 0.540 12.529 1.928 1.00 0.00 O ATOM 107 NE2 GLN A 19 2.002 11.473 3.183 1.00 0.00 N ATOM 0 H GLN A 19 -2.659 9.774 0.466 1.00 0.00 H new ATOM 0 HA GLN A 19 0.097 9.895 1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.736 11.454 1.885 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.309 10.174 2.936 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.826 11.588 4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.007 10.070 3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.192 10.793 3.920 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.773 11.967 2.734 1.00 0.00 H new ATOM 116 N ALA A 20 -1.570 7.352 2.277 1.00 0.00 N ATOM 117 CA ALA A 20 -1.427 6.082 2.980 1.00 0.00 C ATOM 118 C ALA A 20 -0.235 5.302 2.438 1.00 0.00 C ATOM 119 O ALA A 20 0.578 4.782 3.202 1.00 0.00 O ATOM 120 CB ALA A 20 -2.701 5.251 2.812 1.00 0.00 C ATOM 0 H ALA A 20 -2.476 7.493 1.830 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.261 6.288 4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.589 4.303 3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.549 5.798 3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.873 5.059 1.753 1.00 0.00 H new ATOM 126 N PHE A 21 -0.134 5.226 1.116 1.00 0.00 N ATOM 127 CA PHE A 21 0.967 4.509 0.484 1.00 0.00 C ATOM 128 C PHE A 21 2.302 5.160 0.830 1.00 0.00 C ATOM 129 O PHE A 21 3.270 4.477 1.162 1.00 0.00 O ATOM 130 CB PHE A 21 0.781 4.496 -1.033 1.00 0.00 C ATOM 131 CG PHE A 21 -0.399 3.623 -1.387 1.00 0.00 C ATOM 132 CD1 PHE A 21 -0.242 2.235 -1.473 1.00 0.00 C ATOM 133 CD2 PHE A 21 -1.651 4.202 -1.627 1.00 0.00 C ATOM 134 CE1 PHE A 21 -1.336 1.425 -1.799 1.00 0.00 C ATOM 135 CE2 PHE A 21 -2.745 3.392 -1.954 1.00 0.00 C ATOM 136 CZ PHE A 21 -2.588 2.004 -2.040 1.00 0.00 C ATOM 0 H PHE A 21 -0.796 5.649 0.465 1.00 0.00 H new ATOM 0 HA PHE A 21 0.969 3.485 0.858 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.620 5.510 -1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.683 4.122 -1.518 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.724 1.789 -1.288 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.773 5.273 -1.560 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.215 0.354 -1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.711 3.838 -2.140 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.432 1.380 -2.292 1.00 0.00 H new ATOM 146 N LYS A 22 2.345 6.487 0.752 1.00 0.00 N ATOM 147 CA LYS A 22 3.568 7.219 1.058 1.00 0.00 C ATOM 148 C LYS A 22 3.963 7.019 2.517 1.00 0.00 C ATOM 149 O LYS A 22 5.128 6.771 2.827 1.00 0.00 O ATOM 150 CB LYS A 22 3.366 8.711 0.780 1.00 0.00 C ATOM 151 CG LYS A 22 4.687 9.454 0.987 1.00 0.00 C ATOM 152 CD LYS A 22 4.504 10.932 0.643 1.00 0.00 C ATOM 153 CE LYS A 22 5.831 11.669 0.834 1.00 0.00 C ATOM 154 NZ LYS A 22 5.656 13.107 0.484 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.554 7.072 0.482 1.00 0.00 H new ATOM 0 HA LYS A 22 4.367 6.836 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.011 8.857 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.602 9.115 1.444 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.017 9.349 2.021 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.464 9.018 0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.163 11.037 -0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.737 11.372 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.167 11.573 1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.601 11.222 0.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.558 13.608 0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.354 13.189 -0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.933 13.529 1.102 1.00 0.00 H new ATOM 168 N GLU A 23 2.984 7.128 3.409 1.00 0.00 N ATOM 169 CA GLU A 23 3.241 6.957 4.833 1.00 0.00 C ATOM 170 C GLU A 23 3.628 5.515 5.137 1.00 0.00 C ATOM 171 O GLU A 23 4.443 5.254 6.021 1.00 0.00 O ATOM 172 CB GLU A 23 1.997 7.336 5.641 1.00 0.00 C ATOM 173 CG GLU A 23 2.313 7.259 7.136 1.00 0.00 C ATOM 174 CD GLU A 23 1.105 7.708 7.949 1.00 0.00 C ATOM 175 OE1 GLU A 23 0.213 8.305 7.369 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 1.088 7.448 9.141 1.00 0.00 O ATOM 0 H GLU A 23 2.013 7.332 3.173 1.00 0.00 H new ATOM 0 HA GLU A 23 4.067 7.610 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.674 8.343 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.174 6.664 5.398 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.584 6.239 7.406 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.172 7.889 7.367 1.00 0.00 H new ATOM 183 N LEU A 24 3.033 4.583 4.404 1.00 0.00 N ATOM 184 CA LEU A 24 3.319 3.172 4.612 1.00 0.00 C ATOM 185 C LEU A 24 4.791 2.881 4.337 1.00 0.00 C ATOM 186 O LEU A 24 5.433 2.128 5.070 1.00 0.00 O ATOM 187 CB LEU A 24 2.444 2.316 3.687 1.00 0.00 C ATOM 188 CG LEU A 24 2.675 0.826 3.977 1.00 0.00 C ATOM 189 CD1 LEU A 24 2.250 0.502 5.412 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.852 -0.017 3.002 1.00 0.00 C ATOM 0 H LEU A 24 2.355 4.777 3.667 1.00 0.00 H new ATOM 0 HA LEU A 24 3.097 2.924 5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.393 2.565 3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.680 2.533 2.645 1.00 0.00 H new ATOM 0 HG LEU A 24 3.734 0.598 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.417 -0.557 5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.838 1.099 6.109 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.192 0.733 5.539 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.016 -1.075 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.794 0.216 3.122 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.159 0.206 1.980 1.00 0.00 H new ATOM 202 N LEU A 25 5.318 3.475 3.273 1.00 0.00 N ATOM 203 CA LEU A 25 6.713 3.265 2.908 1.00 0.00 C ATOM 204 C LEU A 25 7.636 3.768 4.010 1.00 0.00 C ATOM 205 O LEU A 25 8.633 3.125 4.341 1.00 0.00 O ATOM 206 CB LEU A 25 7.025 4.001 1.603 1.00 0.00 C ATOM 207 CG LEU A 25 6.286 3.327 0.442 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.444 4.170 -0.824 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.851 1.921 0.194 1.00 0.00 C ATOM 0 H LEU A 25 4.805 4.101 2.652 1.00 0.00 H new ATOM 0 HA LEU A 25 6.878 2.196 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.723 5.045 1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.099 3.993 1.417 1.00 0.00 H new ATOM 0 HG LEU A 25 5.230 3.243 0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.918 3.690 -1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.025 5.162 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.502 4.260 -1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.316 1.455 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.910 1.993 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.728 1.316 1.092 1.00 0.00 H new ATOM 221 N LYS A 26 7.297 4.920 4.576 1.00 0.00 N ATOM 222 CA LYS A 26 8.103 5.500 5.642 1.00 0.00 C ATOM 223 C LYS A 26 8.129 4.578 6.857 1.00 0.00 C ATOM 224 O LYS A 26 9.170 4.398 7.488 1.00 0.00 O ATOM 225 CB LYS A 26 7.536 6.862 6.044 1.00 0.00 C ATOM 226 CG LYS A 26 7.744 7.860 4.903 1.00 0.00 C ATOM 227 CD LYS A 26 7.170 9.221 5.305 1.00 0.00 C ATOM 228 CE LYS A 26 7.395 10.224 4.173 1.00 0.00 C ATOM 229 NZ LYS A 26 6.827 11.546 4.561 1.00 0.00 N1+ ATOM 0 H LYS A 26 6.476 5.467 4.317 1.00 0.00 H new ATOM 0 HA LYS A 26 9.121 5.626 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.474 6.772 6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.028 7.220 6.948 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.806 7.954 4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.256 7.500 3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.105 9.130 5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.649 9.574 6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.461 10.321 3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.923 9.868 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.980 12.229 3.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.807 11.447 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.297 11.886 5.424 1.00 0.00 H new ATOM 243 N GLU A 27 6.977 3.999 7.181 1.00 0.00 N ATOM 244 CA GLU A 27 6.882 3.099 8.324 1.00 0.00 C ATOM 245 C GLU A 27 7.726 1.849 8.094 1.00 0.00 C ATOM 246 O GLU A 27 8.373 1.348 9.014 1.00 0.00 O ATOM 247 CB GLU A 27 5.423 2.698 8.551 1.00 0.00 C ATOM 248 CG GLU A 27 4.625 3.915 9.020 1.00 0.00 C ATOM 249 CD GLU A 27 3.151 3.550 9.160 1.00 0.00 C ATOM 250 OE1 GLU A 27 2.820 2.402 8.915 1.00 0.00 O1- ATOM 251 OE2 GLU A 27 2.375 4.424 9.510 1.00 0.00 O ATOM 0 H GLU A 27 6.103 4.136 6.673 1.00 0.00 H new ATOM 0 HA GLU A 27 7.258 3.619 9.205 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.996 2.303 7.629 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.365 1.903 9.295 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.013 4.268 9.975 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.740 4.732 8.308 1.00 0.00 H new ATOM 258 N LYS A 28 7.715 1.353 6.863 1.00 0.00 N ATOM 259 CA LYS A 28 8.484 0.162 6.521 1.00 0.00 C ATOM 260 C LYS A 28 9.952 0.514 6.306 1.00 0.00 C ATOM 261 O LYS A 28 10.279 1.625 5.886 1.00 0.00 O ATOM 262 CB LYS A 28 7.919 -0.483 5.254 1.00 0.00 C ATOM 263 CG LYS A 28 6.528 -1.048 5.545 1.00 0.00 C ATOM 264 CD LYS A 28 5.962 -1.688 4.276 1.00 0.00 C ATOM 265 CE LYS A 28 4.578 -2.270 4.571 1.00 0.00 C ATOM 266 NZ LYS A 28 4.025 -2.884 3.331 1.00 0.00 N1+ ATOM 0 H LYS A 28 7.186 1.754 6.089 1.00 0.00 H new ATOM 0 HA LYS A 28 8.410 -0.543 7.349 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.863 0.253 4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.582 -1.278 4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.584 -1.787 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.866 -0.254 5.891 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.894 -0.946 3.481 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.631 -2.473 3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.647 -3.018 5.361 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.911 -1.487 4.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.987 -2.910 3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.311 -2.319 2.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.390 -3.853 3.231 1.00 0.00 H new ATOM 280 N ARG A 29 10.834 -0.437 6.597 1.00 0.00 N ATOM 281 CA ARG A 29 12.264 -0.215 6.431 1.00 0.00 C ATOM 282 C ARG A 29 12.601 0.034 4.964 1.00 0.00 C ATOM 283 O ARG A 29 13.422 0.894 4.643 1.00 0.00 O ATOM 284 CB ARG A 29 13.046 -1.429 6.936 1.00 0.00 C ATOM 285 CG ARG A 29 12.961 -1.493 8.462 1.00 0.00 C ATOM 286 CD ARG A 29 13.712 -2.727 8.965 1.00 0.00 C ATOM 287 NE ARG A 29 13.629 -2.811 10.418 1.00 0.00 N ATOM 288 CZ ARG A 29 14.503 -2.180 11.195 1.00 0.00 C ATOM 289 NH1 ARG A 29 15.453 -1.462 10.662 1.00 0.00 N ATOM 290 NH2 ARG A 29 14.410 -2.275 12.493 1.00 0.00 N1+ ATOM 0 H ARG A 29 10.585 -1.362 6.947 1.00 0.00 H new ATOM 0 HA ARG A 29 12.544 0.664 7.012 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.641 -2.342 6.500 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.087 -1.360 6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.389 -0.591 8.899 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.918 -1.536 8.777 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.289 -3.626 8.517 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.756 -2.677 8.656 1.00 0.00 H new ATOM 0 HE ARG A 29 12.887 -3.364 10.846 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.526 -1.384 9.648 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.123 -0.978 11.260 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.666 -2.834 12.911 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.081 -1.791 13.089 1.00 0.00 H new ATOM 304 N VAL A 30 11.963 -0.724 4.078 1.00 0.00 N ATOM 305 CA VAL A 30 12.208 -0.576 2.651 1.00 0.00 C ATOM 306 C VAL A 30 13.708 -0.509 2.375 1.00 0.00 C ATOM 307 O VAL A 30 14.251 0.559 2.091 1.00 0.00 O ATOM 308 CB VAL A 30 11.534 0.695 2.132 1.00 0.00 C ATOM 309 CG1 VAL A 30 11.941 0.934 0.677 1.00 0.00 C ATOM 310 CG2 VAL A 30 10.014 0.527 2.212 1.00 0.00 C ATOM 0 H VAL A 30 11.279 -1.440 4.321 1.00 0.00 H new ATOM 0 HA VAL A 30 11.790 -1.441 2.136 1.00 0.00 H new ATOM 0 HB VAL A 30 11.844 1.546 2.739 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.460 1.840 0.309 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.023 1.047 0.616 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.630 0.085 0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.528 1.430 1.843 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.709 -0.324 1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.721 0.354 3.248 1.00 0.00 H new ATOM 320 N PRO A 31 14.379 -1.627 2.453 1.00 0.00 N ATOM 321 CA PRO A 31 15.848 -1.702 2.209 1.00 0.00 C ATOM 322 C PRO A 31 16.256 -1.002 0.916 1.00 0.00 C ATOM 323 O PRO A 31 15.499 -0.974 -0.054 1.00 0.00 O ATOM 324 CB PRO A 31 16.123 -3.206 2.119 1.00 0.00 C ATOM 325 CG PRO A 31 15.024 -3.862 2.887 1.00 0.00 C ATOM 326 CD PRO A 31 13.809 -2.941 2.798 1.00 0.00 C ATOM 0 HA PRO A 31 16.417 -1.202 2.993 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.131 -3.542 1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.097 -3.452 2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.796 -4.844 2.472 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.317 -4.015 3.926 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.105 -3.282 2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.266 -2.905 3.743 1.00 0.00 H new ATOM 334 N SER A 32 17.452 -0.423 0.923 1.00 0.00 N ATOM 335 CA SER A 32 17.954 0.292 -0.245 1.00 0.00 C ATOM 336 C SER A 32 17.987 -0.627 -1.459 1.00 0.00 C ATOM 337 O SER A 32 17.742 -0.193 -2.585 1.00 0.00 O ATOM 338 CB SER A 32 19.359 0.827 0.031 1.00 0.00 C ATOM 339 OG SER A 32 19.276 1.915 0.944 1.00 0.00 O ATOM 0 H SER A 32 18.089 -0.434 1.720 1.00 0.00 H new ATOM 0 HA SER A 32 17.284 1.127 -0.452 1.00 0.00 H new ATOM 0 HB2 SER A 32 19.987 0.037 0.444 1.00 0.00 H new ATOM 0 HB3 SER A 32 19.826 1.152 -0.899 1.00 0.00 H new ATOM 0 HG SER A 32 20.175 2.260 1.125 1.00 0.00 H new ATOM 345 N ASN A 33 18.292 -1.898 -1.224 1.00 0.00 N ATOM 346 CA ASN A 33 18.356 -2.870 -2.308 1.00 0.00 C ATOM 347 C ASN A 33 16.993 -3.005 -2.984 1.00 0.00 C ATOM 348 O ASN A 33 16.905 -3.103 -4.207 1.00 0.00 O ATOM 349 CB ASN A 33 18.795 -4.230 -1.763 1.00 0.00 C ATOM 350 CG ASN A 33 20.295 -4.223 -1.486 1.00 0.00 C ATOM 351 OD1 ASN A 33 21.019 -3.375 -2.005 1.00 0.00 O ATOM 352 ND2 ASN A 33 20.805 -5.125 -0.693 1.00 0.00 N ATOM 0 H ASN A 33 18.497 -2.277 -0.300 1.00 0.00 H new ATOM 0 HA ASN A 33 19.082 -2.523 -3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.249 -4.457 -0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.553 -5.014 -2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 33 21.807 -5.128 -0.502 1.00 0.00 H new ATOM 0 HD22 ASN A 33 20.202 -5.827 -0.264 1.00 0.00 H new ATOM 359 N ALA A 34 15.935 -3.009 -2.179 1.00 0.00 N ATOM 360 CA ALA A 34 14.582 -3.131 -2.713 1.00 0.00 C ATOM 361 C ALA A 34 14.209 -1.886 -3.509 1.00 0.00 C ATOM 362 O ALA A 34 14.619 -0.777 -3.163 1.00 0.00 O ATOM 363 CB ALA A 34 13.586 -3.327 -1.568 1.00 0.00 C ATOM 0 H ALA A 34 15.986 -2.930 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 34 14.547 -3.996 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.578 -3.417 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.838 -4.233 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.631 -2.470 -0.896 1.00 0.00 H new ATOM 369 N SER A 35 13.434 -2.074 -4.576 1.00 0.00 N ATOM 370 CA SER A 35 13.014 -0.961 -5.415 1.00 0.00 C ATOM 371 C SER A 35 11.499 -0.968 -5.587 1.00 0.00 C ATOM 372 O SER A 35 10.762 -1.377 -4.689 1.00 0.00 O ATOM 373 CB SER A 35 13.688 -1.059 -6.785 1.00 0.00 C ATOM 374 OG SER A 35 13.167 -2.181 -7.487 1.00 0.00 O ATOM 0 H SER A 35 13.087 -2.985 -4.876 1.00 0.00 H new ATOM 0 HA SER A 35 13.310 -0.030 -4.932 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.514 -0.146 -7.355 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.767 -1.159 -6.666 1.00 0.00 H new ATOM 0 HG SER A 35 13.596 -2.245 -8.366 1.00 0.00 H new ATOM 380 N TRP A 36 11.045 -0.507 -6.743 1.00 0.00 N ATOM 381 CA TRP A 36 9.615 -0.456 -7.030 1.00 0.00 C ATOM 382 C TRP A 36 9.024 -1.861 -7.070 1.00 0.00 C ATOM 383 O TRP A 36 7.971 -2.118 -6.487 1.00 0.00 O ATOM 384 CB TRP A 36 9.370 0.239 -8.370 1.00 0.00 C ATOM 385 CG TRP A 36 7.932 0.094 -8.751 1.00 0.00 C ATOM 386 CD1 TRP A 36 7.459 -0.756 -9.692 1.00 0.00 C ATOM 387 CD2 TRP A 36 6.774 0.805 -8.223 1.00 0.00 C ATOM 388 NE1 TRP A 36 6.084 -0.615 -9.773 1.00 0.00 N ATOM 389 CE2 TRP A 36 5.615 0.336 -8.888 1.00 0.00 C ATOM 390 CE3 TRP A 36 6.616 1.801 -7.242 1.00 0.00 C ATOM 391 CZ2 TRP A 36 4.347 0.836 -8.589 1.00 0.00 C ATOM 392 CZ3 TRP A 36 5.342 2.306 -6.939 1.00 0.00 C ATOM 393 CH2 TRP A 36 4.210 1.825 -7.611 1.00 0.00 C ATOM 0 H TRP A 36 11.641 -0.164 -7.496 1.00 0.00 H new ATOM 0 HA TRP A 36 9.128 0.109 -6.235 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.634 1.294 -8.298 1.00 0.00 H new ATOM 0 HB3 TRP A 36 10.007 -0.197 -9.140 1.00 0.00 H new ATOM 0 HD1 TRP A 36 8.057 -1.434 -10.283 1.00 0.00 H new ATOM 0 HE1 TRP A 36 5.490 -1.148 -10.408 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.481 2.180 -6.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 3.478 0.462 -9.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.233 3.070 -6.183 1.00 0.00 H new ATOM 0 HH2 TRP A 36 3.233 2.218 -7.373 1.00 0.00 H new ATOM 404 N GLU A 37 9.706 -2.766 -7.764 1.00 0.00 N ATOM 405 CA GLU A 37 9.233 -4.140 -7.876 1.00 0.00 C ATOM 406 C GLU A 37 9.187 -4.805 -6.505 1.00 0.00 C ATOM 407 O GLU A 37 8.187 -5.421 -6.136 1.00 0.00 O ATOM 408 CB GLU A 37 10.161 -4.935 -8.798 1.00 0.00 C ATOM 409 CG GLU A 37 10.033 -4.412 -10.230 1.00 0.00 C ATOM 410 CD GLU A 37 11.018 -5.139 -11.140 1.00 0.00 C ATOM 411 OE1 GLU A 37 11.723 -6.003 -10.648 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 11.053 -4.818 -12.317 1.00 0.00 O ATOM 0 H GLU A 37 10.580 -2.575 -8.253 1.00 0.00 H new ATOM 0 HA GLU A 37 8.226 -4.126 -8.294 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.193 -4.845 -8.458 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.905 -5.994 -8.763 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.015 -4.560 -10.590 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.227 -3.340 -10.253 1.00 0.00 H new ATOM 419 N GLN A 38 10.275 -4.675 -5.752 1.00 0.00 N ATOM 420 CA GLN A 38 10.344 -5.267 -4.421 1.00 0.00 C ATOM 421 C GLN A 38 9.403 -4.544 -3.463 1.00 0.00 C ATOM 422 O GLN A 38 8.727 -5.173 -2.650 1.00 0.00 O ATOM 423 CB GLN A 38 11.777 -5.190 -3.891 1.00 0.00 C ATOM 424 CG GLN A 38 12.702 -6.021 -4.784 1.00 0.00 C ATOM 425 CD GLN A 38 12.337 -7.500 -4.689 1.00 0.00 C ATOM 426 OE1 GLN A 38 12.257 -8.050 -3.592 1.00 0.00 O ATOM 427 NE2 GLN A 38 12.109 -8.177 -5.780 1.00 0.00 N ATOM 0 H GLN A 38 11.114 -4.170 -6.038 1.00 0.00 H new ATOM 0 HA GLN A 38 10.038 -6.311 -4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.112 -4.153 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.816 -5.559 -2.866 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.621 -5.684 -5.818 1.00 0.00 H new ATOM 0 HG3 GLN A 38 13.739 -5.875 -4.482 1.00 0.00 H new ATOM 0 HE21 GLN A 38 12.176 -7.718 -6.688 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.864 -9.165 -5.725 1.00 0.00 H new ATOM 436 N ALA A 39 9.363 -3.221 -3.567 1.00 0.00 N ATOM 437 CA ALA A 39 8.501 -2.423 -2.704 1.00 0.00 C ATOM 438 C ALA A 39 7.034 -2.745 -2.966 1.00 0.00 C ATOM 439 O ALA A 39 6.223 -2.790 -2.041 1.00 0.00 O ATOM 440 CB ALA A 39 8.749 -0.934 -2.953 1.00 0.00 C ATOM 0 H ALA A 39 9.913 -2.681 -4.235 1.00 0.00 H new ATOM 0 HA ALA A 39 8.735 -2.663 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.101 -0.344 -2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 39 9.791 -0.698 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.532 -0.698 -3.995 1.00 0.00 H new ATOM 446 N MET A 40 6.699 -2.967 -4.234 1.00 0.00 N ATOM 447 CA MET A 40 5.326 -3.283 -4.608 1.00 0.00 C ATOM 448 C MET A 40 4.885 -4.595 -3.963 1.00 0.00 C ATOM 449 O MET A 40 3.759 -4.722 -3.486 1.00 0.00 O ATOM 450 CB MET A 40 5.210 -3.392 -6.130 1.00 0.00 C ATOM 451 CG MET A 40 3.751 -3.654 -6.515 1.00 0.00 C ATOM 452 SD MET A 40 3.598 -3.680 -8.317 1.00 0.00 S ATOM 453 CE MET A 40 4.037 -5.419 -8.555 1.00 0.00 C ATOM 0 H MET A 40 7.355 -2.934 -5.014 1.00 0.00 H new ATOM 0 HA MET A 40 4.678 -2.482 -4.254 1.00 0.00 H new ATOM 0 HB2 MET A 40 5.561 -2.473 -6.599 1.00 0.00 H new ATOM 0 HB3 MET A 40 5.844 -4.199 -6.497 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.419 -4.604 -6.097 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.108 -2.880 -6.096 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.989 -5.664 -9.616 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.048 -5.592 -8.188 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.338 -6.049 -8.005 1.00 0.00 H new ATOM 463 N LYS A 41 5.782 -5.571 -3.961 1.00 0.00 N ATOM 464 CA LYS A 41 5.485 -6.872 -3.372 1.00 0.00 C ATOM 465 C LYS A 41 5.318 -6.761 -1.860 1.00 0.00 C ATOM 466 O LYS A 41 4.507 -7.466 -1.260 1.00 0.00 O ATOM 467 CB LYS A 41 6.599 -7.865 -3.692 1.00 0.00 C ATOM 468 CG LYS A 41 6.595 -8.163 -5.192 1.00 0.00 C ATOM 469 CD LYS A 41 7.720 -9.146 -5.520 1.00 0.00 C ATOM 470 CE LYS A 41 7.716 -9.446 -7.020 1.00 0.00 C ATOM 471 NZ LYS A 41 8.820 -10.396 -7.338 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.718 -5.489 -4.358 1.00 0.00 H new ATOM 0 HA LYS A 41 4.549 -7.229 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.564 -7.455 -3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.455 -8.785 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.633 -8.583 -5.488 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.728 -7.240 -5.757 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.682 -8.726 -5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.588 -10.068 -4.954 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.757 -9.874 -7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.841 -8.523 -7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.819 -10.601 -8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.731 -9.971 -7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.681 -11.279 -6.807 1.00 0.00 H new ATOM 485 N MET A 42 6.112 -5.889 -1.244 1.00 0.00 N ATOM 486 CA MET A 42 6.056 -5.710 0.203 1.00 0.00 C ATOM 487 C MET A 42 4.686 -5.213 0.654 1.00 0.00 C ATOM 488 O MET A 42 4.128 -5.711 1.631 1.00 0.00 O ATOM 489 CB MET A 42 7.120 -4.699 0.636 1.00 0.00 C ATOM 490 CG MET A 42 8.500 -5.357 0.600 1.00 0.00 C ATOM 491 SD MET A 42 9.769 -4.117 0.968 1.00 0.00 S ATOM 492 CE MET A 42 9.283 -3.784 2.679 1.00 0.00 C ATOM 0 H MET A 42 6.796 -5.300 -1.720 1.00 0.00 H new ATOM 0 HA MET A 42 6.240 -6.679 0.667 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.102 -3.832 -0.025 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.905 -4.338 1.642 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.547 -6.168 1.327 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.680 -5.797 -0.381 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.161 -3.496 3.257 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.553 -2.974 2.699 1.00 0.00 H new ATOM 0 HE3 MET A 42 8.841 -4.681 3.113 1.00 0.00 H new ATOM 502 N ILE A 43 4.149 -4.235 -0.064 1.00 0.00 N ATOM 503 CA ILE A 43 2.839 -3.687 0.273 1.00 0.00 C ATOM 504 C ILE A 43 1.729 -4.672 -0.077 1.00 0.00 C ATOM 505 O ILE A 43 0.702 -4.722 0.596 1.00 0.00 O ATOM 506 CB ILE A 43 2.620 -2.369 -0.472 1.00 0.00 C ATOM 507 CG1 ILE A 43 2.830 -2.592 -1.969 1.00 0.00 C ATOM 508 CG2 ILE A 43 3.620 -1.326 0.029 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.455 -1.325 -2.735 1.00 0.00 C ATOM 0 H ILE A 43 4.594 -3.807 -0.876 1.00 0.00 H new ATOM 0 HA ILE A 43 2.809 -3.506 1.347 1.00 0.00 H new ATOM 0 HB ILE A 43 1.605 -2.015 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.870 -2.853 -2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.221 -3.429 -2.311 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.463 -0.387 -0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.475 -1.167 1.098 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.635 -1.680 -0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.606 -1.487 -3.802 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.408 -1.084 -2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.083 -0.499 -2.401 1.00 0.00 H new ATOM 521 N ILE A 44 1.943 -5.450 -1.134 1.00 0.00 N ATOM 522 CA ILE A 44 0.953 -6.427 -1.566 1.00 0.00 C ATOM 523 C ILE A 44 0.771 -7.514 -0.514 1.00 0.00 C ATOM 524 O ILE A 44 -0.352 -7.930 -0.226 1.00 0.00 O ATOM 525 CB ILE A 44 1.381 -7.056 -2.891 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.070 -6.091 -4.041 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.621 -8.369 -3.102 1.00 0.00 C ATOM 528 CD1 ILE A 44 1.723 -6.598 -5.328 1.00 0.00 C ATOM 0 H ILE A 44 2.789 -5.422 -1.703 1.00 0.00 H new ATOM 0 HA ILE A 44 0.002 -5.913 -1.702 1.00 0.00 H new ATOM 0 HB ILE A 44 2.452 -7.257 -2.868 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.008 -6.007 -4.177 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.440 -5.094 -3.802 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.926 -8.818 -4.047 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.846 -9.055 -2.285 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.450 -8.170 -3.124 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.501 -5.911 -6.144 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.802 -6.659 -5.189 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.332 -7.586 -5.569 1.00 0.00 H new ATOM 540 N ASN A 45 1.878 -7.971 0.053 1.00 0.00 N ATOM 541 CA ASN A 45 1.826 -9.011 1.069 1.00 0.00 C ATOM 542 C ASN A 45 1.035 -8.527 2.271 1.00 0.00 C ATOM 543 O ASN A 45 0.260 -9.282 2.864 1.00 0.00 O ATOM 544 CB ASN A 45 3.247 -9.383 1.512 1.00 0.00 C ATOM 545 CG ASN A 45 3.913 -10.249 0.447 1.00 0.00 C ATOM 546 OD1 ASN A 45 3.232 -10.828 -0.397 1.00 0.00 O ATOM 547 ND2 ASN A 45 5.211 -10.369 0.435 1.00 0.00 N ATOM 0 H ASN A 45 2.817 -7.641 -0.171 1.00 0.00 H new ATOM 0 HA ASN A 45 1.337 -9.888 0.645 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.834 -8.480 1.678 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.213 -9.919 2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.663 -10.944 -0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.774 -9.888 1.136 1.00 0.00 H new ATOM 554 N ASP A 46 1.240 -7.268 2.635 1.00 0.00 N ATOM 555 CA ASP A 46 0.546 -6.706 3.778 1.00 0.00 C ATOM 556 C ASP A 46 -0.977 -6.905 3.644 1.00 0.00 C ATOM 557 O ASP A 46 -1.560 -6.524 2.630 1.00 0.00 O ATOM 558 CB ASP A 46 0.850 -5.212 3.911 1.00 0.00 C ATOM 559 CG ASP A 46 1.555 -4.962 5.245 1.00 0.00 C ATOM 560 OD1 ASP A 46 2.598 -5.559 5.462 1.00 0.00 O ATOM 561 OD2 ASP A 46 1.035 -4.190 6.033 1.00 0.00 O1- ATOM 0 H ASP A 46 1.874 -6.626 2.160 1.00 0.00 H new ATOM 0 HA ASP A 46 0.897 -7.226 4.669 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.480 -4.881 3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.073 -4.634 3.859 1.00 0.00 H new ATOM 566 N PRO A 47 -1.630 -7.475 4.633 1.00 0.00 N ATOM 567 CA PRO A 47 -3.107 -7.698 4.596 1.00 0.00 C ATOM 568 C PRO A 47 -3.875 -6.449 4.158 1.00 0.00 C ATOM 569 O PRO A 47 -4.949 -6.546 3.563 1.00 0.00 O ATOM 570 CB PRO A 47 -3.449 -8.053 6.046 1.00 0.00 C ATOM 571 CG PRO A 47 -2.201 -8.621 6.625 1.00 0.00 C ATOM 572 CD PRO A 47 -1.042 -7.983 5.884 1.00 0.00 C ATOM 0 HA PRO A 47 -3.384 -8.468 3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.772 -7.171 6.600 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.265 -8.774 6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -2.140 -8.410 7.693 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.182 -9.705 6.513 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.595 -7.178 6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -0.253 -8.708 5.685 1.00 0.00 H new ATOM 580 N ARG A 48 -3.318 -5.281 4.456 1.00 0.00 N ATOM 581 CA ARG A 48 -3.960 -4.024 4.088 1.00 0.00 C ATOM 582 C ARG A 48 -4.177 -3.953 2.579 1.00 0.00 C ATOM 583 O ARG A 48 -5.047 -3.228 2.101 1.00 0.00 O ATOM 584 CB ARG A 48 -3.095 -2.845 4.534 1.00 0.00 C ATOM 585 CG ARG A 48 -3.113 -2.746 6.060 1.00 0.00 C ATOM 586 CD ARG A 48 -2.211 -1.595 6.509 1.00 0.00 C ATOM 587 NE ARG A 48 -2.239 -1.473 7.963 1.00 0.00 N ATOM 588 CZ ARG A 48 -1.410 -2.176 8.729 1.00 0.00 C ATOM 589 NH1 ARG A 48 -0.564 -3.008 8.186 1.00 0.00 N ATOM 590 NH2 ARG A 48 -1.449 -2.040 10.026 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.430 -5.178 4.948 1.00 0.00 H new ATOM 0 HA ARG A 48 -4.928 -3.975 4.586 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.073 -2.976 4.180 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.468 -1.920 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.131 -2.582 6.412 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.771 -3.683 6.500 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.190 -1.770 6.171 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.543 -0.663 6.052 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.906 -0.837 8.399 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.538 -3.120 7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.071 -3.546 8.775 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.115 -1.395 10.451 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.814 -2.579 10.615 1.00 0.00 H new ATOM 604 N TYR A 49 -3.378 -4.711 1.835 1.00 0.00 N ATOM 605 CA TYR A 49 -3.492 -4.723 0.380 1.00 0.00 C ATOM 606 C TYR A 49 -4.894 -5.151 -0.043 1.00 0.00 C ATOM 607 O TYR A 49 -5.497 -4.542 -0.928 1.00 0.00 O ATOM 608 CB TYR A 49 -2.465 -5.687 -0.214 1.00 0.00 C ATOM 609 CG TYR A 49 -2.649 -5.763 -1.711 1.00 0.00 C ATOM 610 CD1 TYR A 49 -2.169 -4.733 -2.528 1.00 0.00 C ATOM 611 CD2 TYR A 49 -3.300 -6.863 -2.280 1.00 0.00 C ATOM 612 CE1 TYR A 49 -2.340 -4.803 -3.916 1.00 0.00 C ATOM 613 CE2 TYR A 49 -3.472 -6.934 -3.668 1.00 0.00 C ATOM 614 CZ TYR A 49 -2.991 -5.904 -4.486 1.00 0.00 C ATOM 615 OH TYR A 49 -3.160 -5.973 -5.854 1.00 0.00 O ATOM 0 H TYR A 49 -2.651 -5.320 2.210 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.303 -3.715 0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.456 -5.350 0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.582 -6.677 0.228 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.667 -3.884 -2.088 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.670 -7.657 -1.649 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.970 -4.008 -4.547 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.975 -7.783 -4.107 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.630 -6.802 -6.084 1.00 0.00 H new ATOM 625 N SER A 50 -5.407 -6.199 0.590 1.00 0.00 N ATOM 626 CA SER A 50 -6.739 -6.696 0.268 1.00 0.00 C ATOM 627 C SER A 50 -7.784 -5.605 0.485 1.00 0.00 C ATOM 628 O SER A 50 -8.695 -5.436 -0.325 1.00 0.00 O ATOM 629 CB SER A 50 -7.071 -7.903 1.145 1.00 0.00 C ATOM 630 OG SER A 50 -6.134 -8.942 0.890 1.00 0.00 O ATOM 0 H SER A 50 -4.925 -6.718 1.324 1.00 0.00 H new ATOM 0 HA SER A 50 -6.752 -6.994 -0.780 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.041 -7.621 2.198 1.00 0.00 H new ATOM 0 HB3 SER A 50 -8.083 -8.251 0.937 1.00 0.00 H new ATOM 0 HG SER A 50 -6.344 -9.717 1.452 1.00 0.00 H new ATOM 636 N ALA A 51 -7.643 -4.868 1.582 1.00 0.00 N ATOM 637 CA ALA A 51 -8.582 -3.794 1.893 1.00 0.00 C ATOM 638 C ALA A 51 -8.508 -2.696 0.837 1.00 0.00 C ATOM 639 O ALA A 51 -9.526 -2.121 0.454 1.00 0.00 O ATOM 640 CB ALA A 51 -8.264 -3.206 3.269 1.00 0.00 C ATOM 0 H ALA A 51 -6.896 -4.992 2.265 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.591 -4.207 1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.969 -2.405 3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.347 -3.986 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.250 -2.807 3.269 1.00 0.00 H new ATOM 646 N LEU A 52 -7.297 -2.411 0.370 1.00 0.00 N ATOM 647 CA LEU A 52 -7.103 -1.379 -0.643 1.00 0.00 C ATOM 648 C LEU A 52 -7.816 -1.754 -1.936 1.00 0.00 C ATOM 649 O LEU A 52 -8.445 -0.913 -2.575 1.00 0.00 O ATOM 650 CB LEU A 52 -5.608 -1.193 -0.918 1.00 0.00 C ATOM 651 CG LEU A 52 -4.945 -0.522 0.291 1.00 0.00 C ATOM 652 CD1 LEU A 52 -3.425 -0.552 0.123 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.415 0.935 0.415 1.00 0.00 C ATOM 0 H LEU A 52 -6.441 -2.876 0.674 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.524 -0.446 -0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.141 -2.158 -1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.465 -0.583 -1.810 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.227 -1.064 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.954 -0.075 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.087 -1.586 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.149 -0.017 -0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.937 1.399 1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.145 1.482 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.497 0.959 0.544 1.00 0.00 H new ATOM 665 N ALA A 53 -7.711 -3.022 -2.316 1.00 0.00 N ATOM 666 CA ALA A 53 -8.350 -3.493 -3.538 1.00 0.00 C ATOM 667 C ALA A 53 -9.868 -3.383 -3.427 1.00 0.00 C ATOM 668 O ALA A 53 -10.539 -2.962 -4.369 1.00 0.00 O ATOM 669 CB ALA A 53 -7.962 -4.949 -3.798 1.00 0.00 C ATOM 0 H ALA A 53 -7.195 -3.736 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 53 -8.012 -2.871 -4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.443 -5.296 -4.713 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.880 -5.023 -3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.287 -5.567 -2.961 1.00 0.00 H new ATOM 675 N LYS A 54 -10.400 -3.761 -2.270 1.00 0.00 N ATOM 676 CA LYS A 54 -11.840 -3.699 -2.046 1.00 0.00 C ATOM 677 C LYS A 54 -12.329 -2.256 -2.080 1.00 0.00 C ATOM 678 O LYS A 54 -13.356 -1.954 -2.688 1.00 0.00 O ATOM 679 CB LYS A 54 -12.187 -4.325 -0.696 1.00 0.00 C ATOM 680 CG LYS A 54 -11.925 -5.831 -0.749 1.00 0.00 C ATOM 681 CD LYS A 54 -12.252 -6.454 0.610 1.00 0.00 C ATOM 682 CE LYS A 54 -11.999 -7.963 0.554 1.00 0.00 C ATOM 683 NZ LYS A 54 -12.306 -8.568 1.880 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.861 -4.111 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.334 -4.256 -2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.589 -3.869 0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.233 -4.135 -0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.535 -6.290 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.883 -6.021 -1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.637 -6.000 1.387 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.292 -6.258 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.620 -8.418 -0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.961 -8.159 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.134 -9.593 1.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.696 -8.141 2.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.303 -8.393 2.119 1.00 0.00 H new ATOM 697 N LEU A 55 -11.584 -1.370 -1.423 1.00 0.00 N ATOM 698 CA LEU A 55 -11.947 0.042 -1.381 1.00 0.00 C ATOM 699 C LEU A 55 -13.456 0.204 -1.230 1.00 0.00 C ATOM 700 O LEU A 55 -14.021 1.229 -1.610 1.00 0.00 O ATOM 701 CB LEU A 55 -11.481 0.740 -2.659 1.00 0.00 C ATOM 702 CG LEU A 55 -10.908 2.116 -2.312 1.00 0.00 C ATOM 703 CD1 LEU A 55 -9.492 1.958 -1.750 1.00 0.00 C ATOM 704 CD2 LEU A 55 -10.857 2.979 -3.574 1.00 0.00 C ATOM 0 H LEU A 55 -10.731 -1.604 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.457 0.498 -0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -10.725 0.136 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.315 0.846 -3.352 1.00 0.00 H new ATOM 0 HG LEU A 55 -11.544 2.593 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -9.087 2.939 -1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.524 1.343 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.856 1.479 -2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.449 3.959 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -10.222 2.498 -4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -11.863 3.095 -3.976 1.00 0.00 H new ATOM 716 N SER A 56 -14.103 -0.817 -0.676 1.00 0.00 N ATOM 717 CA SER A 56 -15.547 -0.778 -0.483 1.00 0.00 C ATOM 718 C SER A 56 -15.981 -1.840 0.524 1.00 0.00 C ATOM 719 O SER A 56 -16.811 -2.696 0.219 1.00 0.00 O ATOM 720 CB SER A 56 -16.257 -1.017 -1.815 1.00 0.00 C ATOM 721 OG SER A 56 -15.517 -0.398 -2.860 1.00 0.00 O ATOM 0 H SER A 56 -13.654 -1.675 -0.355 1.00 0.00 H new ATOM 0 HA SER A 56 -15.818 0.205 -0.098 1.00 0.00 H new ATOM 0 HB2 SER A 56 -16.350 -2.086 -2.004 1.00 0.00 H new ATOM 0 HB3 SER A 56 -17.268 -0.611 -1.780 1.00 0.00 H new ATOM 0 HG SER A 56 -14.761 -0.970 -3.109 1.00 0.00 H new