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 Set 1.1: A 35 SER OG : rot -69:sc= 0.468 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.459 K(o=0.93,f=-0.37) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0195 (180deg=-0.304) 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+ -174:sc= -3.21! (180deg=-3.62!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.112 K(o=-0.11,f=-2.3!) USER MOD Single : A 40 MET CE :methyl 138:sc= -0.171 (180deg=-1.24) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.0842 K(o=-0.084,f=-2.1!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -77:sc= 0.778 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -8.465 10.968 -5.247 1.00 0.00 N ATOM 16 CA LYS A 14 -7.566 9.897 -4.829 1.00 0.00 C ATOM 17 C LYS A 14 -6.340 10.471 -4.126 1.00 0.00 C ATOM 18 O LYS A 14 -5.331 9.787 -3.962 1.00 0.00 O ATOM 19 CB LYS A 14 -7.124 9.081 -6.045 1.00 0.00 C ATOM 20 CG LYS A 14 -7.011 9.999 -7.264 1.00 0.00 C ATOM 21 CD LYS A 14 -6.167 9.317 -8.342 1.00 0.00 C ATOM 22 CE LYS A 14 -6.000 10.261 -9.534 1.00 0.00 C ATOM 23 NZ LYS A 14 -6.662 9.669 -10.731 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -8.101 9.250 -4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.165 8.604 -5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.842 8.285 -6.242 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.003 10.226 -7.654 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.556 10.947 -6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.191 9.048 -7.938 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.646 8.391 -8.662 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.438 11.233 -9.306 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.942 10.427 -9.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.549 10.310 -11.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.225 8.751 -10.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.674 9.532 -10.536 1.00 0.00 H new ATOM 37 N GLU A 15 -6.436 11.729 -3.714 1.00 0.00 N ATOM 38 CA GLU A 15 -5.328 12.387 -3.030 1.00 0.00 C ATOM 39 C GLU A 15 -5.065 11.726 -1.680 1.00 0.00 C ATOM 40 O GLU A 15 -3.917 11.594 -1.258 1.00 0.00 O ATOM 41 CB GLU A 15 -5.647 13.869 -2.822 1.00 0.00 C ATOM 42 CG GLU A 15 -5.678 14.580 -4.176 1.00 0.00 C ATOM 43 CD GLU A 15 -6.081 16.038 -3.991 1.00 0.00 C ATOM 44 OE1 GLU A 15 -6.293 16.433 -2.856 1.00 0.00 O1- ATOM 45 OE2 GLU A 15 -6.172 16.738 -4.985 1.00 0.00 O ATOM 0 H GLU A 15 -7.264 12.312 -3.840 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.436 12.292 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.608 13.978 -2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.897 14.326 -2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.697 14.522 -4.649 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.382 14.081 -4.842 1.00 0.00 H new ATOM 52 N GLU A 16 -6.135 11.315 -1.009 1.00 0.00 N ATOM 53 CA GLU A 16 -6.006 10.670 0.293 1.00 0.00 C ATOM 54 C GLU A 16 -5.289 9.331 0.157 1.00 0.00 C ATOM 55 O GLU A 16 -4.481 8.959 1.009 1.00 0.00 O ATOM 56 CB GLU A 16 -7.391 10.452 0.906 1.00 0.00 C ATOM 57 CG GLU A 16 -7.243 9.875 2.316 1.00 0.00 C ATOM 58 CD GLU A 16 -8.615 9.716 2.961 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.600 9.830 2.249 1.00 0.00 O ATOM 60 OE2 GLU A 16 -8.662 9.479 4.158 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.094 11.416 -1.341 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.420 11.318 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.936 11.395 0.943 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.973 9.772 0.283 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.739 8.910 2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.621 10.532 2.923 1.00 0.00 H new ATOM 67 N ALA A 17 -5.590 8.609 -0.917 1.00 0.00 N ATOM 68 CA ALA A 17 -4.970 7.312 -1.153 1.00 0.00 C ATOM 69 C ALA A 17 -3.464 7.465 -1.348 1.00 0.00 C ATOM 70 O ALA A 17 -2.680 6.632 -0.894 1.00 0.00 O ATOM 71 CB ALA A 17 -5.583 6.657 -2.392 1.00 0.00 C ATOM 0 H ALA A 17 -6.256 8.898 -1.634 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.150 6.681 -0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.114 5.688 -2.561 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.654 6.520 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.419 7.296 -3.260 1.00 0.00 H new ATOM 77 N LYS A 18 -3.068 8.537 -2.026 1.00 0.00 N ATOM 78 CA LYS A 18 -1.654 8.793 -2.276 1.00 0.00 C ATOM 79 C LYS A 18 -0.909 9.009 -0.963 1.00 0.00 C ATOM 80 O LYS A 18 0.211 8.528 -0.787 1.00 0.00 O ATOM 81 CB LYS A 18 -1.495 10.027 -3.166 1.00 0.00 C ATOM 82 CG LYS A 18 -2.027 9.718 -4.566 1.00 0.00 C ATOM 83 CD LYS A 18 -1.899 10.963 -5.448 1.00 0.00 C ATOM 84 CE LYS A 18 -2.495 10.676 -6.827 1.00 0.00 C ATOM 85 NZ LYS A 18 -1.664 9.651 -7.523 1.00 0.00 N1+ ATOM 0 H LYS A 18 -3.701 9.238 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.231 7.925 -2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.037 10.870 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.446 10.317 -3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.469 8.890 -5.004 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.070 9.405 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.415 11.804 -4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.851 11.247 -5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.520 10.321 -6.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.532 11.592 -7.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.893 9.649 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.657 9.876 -7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.863 8.712 -7.122 1.00 0.00 H new ATOM 99 N GLN A 19 -1.535 9.738 -0.045 1.00 0.00 N ATOM 100 CA GLN A 19 -0.920 10.014 1.248 1.00 0.00 C ATOM 101 C GLN A 19 -0.700 8.719 2.024 1.00 0.00 C ATOM 102 O GLN A 19 0.330 8.542 2.673 1.00 0.00 O ATOM 103 CB GLN A 19 -1.815 10.951 2.060 1.00 0.00 C ATOM 104 CG GLN A 19 -1.846 12.329 1.398 1.00 0.00 C ATOM 105 CD GLN A 19 -2.788 13.254 2.161 1.00 0.00 C ATOM 106 OE1 GLN A 19 -3.326 12.873 3.201 1.00 0.00 O ATOM 107 NE2 GLN A 19 -3.018 14.455 1.706 1.00 0.00 N ATOM 0 H GLN A 19 -2.461 10.146 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 19 0.046 10.490 1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.824 10.543 2.123 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.441 11.035 3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.843 12.754 1.378 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.174 12.237 0.363 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.571 14.768 0.844 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.645 15.081 2.212 1.00 0.00 H new ATOM 116 N ALA A 20 -1.672 7.817 1.950 1.00 0.00 N ATOM 117 CA ALA A 20 -1.572 6.541 2.650 1.00 0.00 C ATOM 118 C ALA A 20 -0.401 5.727 2.112 1.00 0.00 C ATOM 119 O ALA A 20 0.298 5.053 2.869 1.00 0.00 O ATOM 120 CB ALA A 20 -2.869 5.748 2.479 1.00 0.00 C ATOM 0 H ALA A 20 -2.532 7.943 1.417 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.406 6.740 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.786 4.797 3.005 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.701 6.319 2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.045 5.563 1.419 1.00 0.00 H new ATOM 126 N PHE A 21 -0.192 5.793 0.801 1.00 0.00 N ATOM 127 CA PHE A 21 0.899 5.056 0.174 1.00 0.00 C ATOM 128 C PHE A 21 2.243 5.502 0.741 1.00 0.00 C ATOM 129 O PHE A 21 3.089 4.675 1.080 1.00 0.00 O ATOM 130 CB PHE A 21 0.879 5.284 -1.339 1.00 0.00 C ATOM 131 CG PHE A 21 2.005 4.508 -1.980 1.00 0.00 C ATOM 132 CD1 PHE A 21 1.908 3.118 -2.115 1.00 0.00 C ATOM 133 CD2 PHE A 21 3.145 5.177 -2.439 1.00 0.00 C ATOM 134 CE1 PHE A 21 2.951 2.398 -2.710 1.00 0.00 C ATOM 135 CE2 PHE A 21 4.188 4.457 -3.034 1.00 0.00 C ATOM 136 CZ PHE A 21 4.091 3.068 -3.170 1.00 0.00 C ATOM 0 H PHE A 21 -0.759 6.345 0.157 1.00 0.00 H new ATOM 0 HA PHE A 21 0.765 3.995 0.384 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.078 4.966 -1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.984 6.346 -1.559 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.029 2.601 -1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.220 6.249 -2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.876 1.326 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.068 4.974 -3.388 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.895 2.513 -3.630 1.00 0.00 H new ATOM 146 N LYS A 22 2.432 6.814 0.840 1.00 0.00 N ATOM 147 CA LYS A 22 3.678 7.358 1.369 1.00 0.00 C ATOM 148 C LYS A 22 3.867 6.950 2.826 1.00 0.00 C ATOM 149 O LYS A 22 4.969 6.593 3.242 1.00 0.00 O ATOM 150 CB LYS A 22 3.668 8.884 1.261 1.00 0.00 C ATOM 151 CG LYS A 22 3.719 9.292 -0.212 1.00 0.00 C ATOM 152 CD LYS A 22 3.696 10.817 -0.323 1.00 0.00 C ATOM 153 CE LYS A 22 3.754 11.224 -1.796 1.00 0.00 C ATOM 154 NZ LYS A 22 3.722 12.709 -1.904 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.745 7.515 0.564 1.00 0.00 H new ATOM 0 HA LYS A 22 4.505 6.957 0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.770 9.286 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.521 9.302 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.622 8.897 -0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.871 8.865 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.791 11.212 0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.541 11.244 0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.662 10.835 -2.256 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.912 10.791 -2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.761 12.985 -2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.843 13.069 -1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.539 13.111 -1.402 1.00 0.00 H new ATOM 168 N GLU A 23 2.786 7.007 3.598 1.00 0.00 N ATOM 169 CA GLU A 23 2.847 6.641 5.008 1.00 0.00 C ATOM 170 C GLU A 23 3.153 5.156 5.163 1.00 0.00 C ATOM 171 O GLU A 23 3.893 4.756 6.062 1.00 0.00 O ATOM 172 CB GLU A 23 1.517 6.966 5.691 1.00 0.00 C ATOM 173 CG GLU A 23 1.329 8.483 5.748 1.00 0.00 C ATOM 174 CD GLU A 23 -0.034 8.817 6.344 1.00 0.00 C ATOM 175 OE1 GLU A 23 -0.749 7.892 6.694 1.00 0.00 O ATOM 176 OE2 GLU A 23 -0.343 9.993 6.444 1.00 0.00 O1- ATOM 0 H GLU A 23 1.865 7.301 3.274 1.00 0.00 H new ATOM 0 HA GLU A 23 3.645 7.215 5.479 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.694 6.507 5.144 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.502 6.549 6.698 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.118 8.933 6.350 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.411 8.906 4.747 1.00 0.00 H new ATOM 183 N LEU A 24 2.578 4.342 4.285 1.00 0.00 N ATOM 184 CA LEU A 24 2.796 2.902 4.337 1.00 0.00 C ATOM 185 C LEU A 24 4.267 2.575 4.110 1.00 0.00 C ATOM 186 O LEU A 24 4.831 1.713 4.781 1.00 0.00 O ATOM 187 CB LEU A 24 1.943 2.208 3.273 1.00 0.00 C ATOM 188 CG LEU A 24 0.497 2.097 3.771 1.00 0.00 C ATOM 189 CD1 LEU A 24 -0.408 1.662 2.616 1.00 0.00 C ATOM 190 CD2 LEU A 24 0.402 1.068 4.908 1.00 0.00 C ATOM 0 H LEU A 24 1.962 4.652 3.534 1.00 0.00 H new ATOM 0 HA LEU A 24 2.506 2.543 5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.976 2.772 2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.343 1.217 3.060 1.00 0.00 H new ATOM 0 HG LEU A 24 0.177 3.069 4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.436 1.583 2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.355 2.399 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.078 0.694 2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.630 1.000 5.252 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.729 0.094 4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.040 1.380 5.735 1.00 0.00 H new ATOM 202 N LEU A 25 4.879 3.267 3.157 1.00 0.00 N ATOM 203 CA LEU A 25 6.284 3.039 2.849 1.00 0.00 C ATOM 204 C LEU A 25 7.158 3.380 4.048 1.00 0.00 C ATOM 205 O LEU A 25 8.100 2.657 4.365 1.00 0.00 O ATOM 206 CB LEU A 25 6.701 3.897 1.652 1.00 0.00 C ATOM 207 CG LEU A 25 6.014 3.377 0.383 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.273 4.345 -0.772 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.553 1.987 0.017 1.00 0.00 C ATOM 0 H LEU A 25 4.429 3.985 2.589 1.00 0.00 H new ATOM 0 HA LEU A 25 6.416 1.985 2.606 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.428 4.938 1.825 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.784 3.867 1.530 1.00 0.00 H new ATOM 0 HG LEU A 25 4.942 3.303 0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.785 3.975 -1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.873 5.327 -0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.346 4.424 -0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.057 1.630 -0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.627 2.048 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.359 1.294 0.836 1.00 0.00 H new ATOM 221 N LYS A 26 6.839 4.486 4.709 1.00 0.00 N ATOM 222 CA LYS A 26 7.604 4.913 5.874 1.00 0.00 C ATOM 223 C LYS A 26 7.486 3.891 6.999 1.00 0.00 C ATOM 224 O LYS A 26 8.470 3.568 7.664 1.00 0.00 O ATOM 225 CB LYS A 26 7.099 6.271 6.360 1.00 0.00 C ATOM 226 CG LYS A 26 7.437 7.344 5.325 1.00 0.00 C ATOM 227 CD LYS A 26 6.918 8.701 5.806 1.00 0.00 C ATOM 228 CE LYS A 26 7.261 9.776 4.773 1.00 0.00 C ATOM 229 NZ LYS A 26 6.747 11.094 5.239 1.00 0.00 N1+ ATOM 0 H LYS A 26 6.062 5.099 4.461 1.00 0.00 H new ATOM 0 HA LYS A 26 8.652 4.997 5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.022 6.233 6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.556 6.519 7.318 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.515 7.389 5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.989 7.091 4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.839 8.657 5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.363 8.952 6.769 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.340 9.825 4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.821 9.522 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.980 11.825 4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.715 11.042 5.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.187 11.336 6.150 1.00 0.00 H new ATOM 243 N GLU A 27 6.274 3.386 7.206 1.00 0.00 N ATOM 244 CA GLU A 27 6.037 2.402 8.257 1.00 0.00 C ATOM 245 C GLU A 27 6.755 1.093 7.939 1.00 0.00 C ATOM 246 O GLU A 27 7.288 0.434 8.830 1.00 0.00 O ATOM 247 CB GLU A 27 4.536 2.142 8.399 1.00 0.00 C ATOM 248 CG GLU A 27 4.288 1.194 9.576 1.00 0.00 C ATOM 249 CD GLU A 27 2.791 0.982 9.770 1.00 0.00 C ATOM 250 OE1 GLU A 27 2.027 1.750 9.210 1.00 0.00 O1- ATOM 251 OE2 GLU A 27 2.432 0.054 10.476 1.00 0.00 O ATOM 0 H GLU A 27 5.447 3.639 6.665 1.00 0.00 H new ATOM 0 HA GLU A 27 6.428 2.798 9.194 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.007 3.082 8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.143 1.707 7.480 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.778 0.238 9.393 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.726 1.607 10.485 1.00 0.00 H new ATOM 258 N LYS A 28 6.762 0.724 6.663 1.00 0.00 N ATOM 259 CA LYS A 28 7.414 -0.508 6.237 1.00 0.00 C ATOM 260 C LYS A 28 8.865 -0.242 5.845 1.00 0.00 C ATOM 261 O LYS A 28 9.210 0.861 5.421 1.00 0.00 O ATOM 262 CB LYS A 28 6.665 -1.112 5.048 1.00 0.00 C ATOM 263 CG LYS A 28 5.275 -1.567 5.497 1.00 0.00 C ATOM 264 CD LYS A 28 4.520 -2.155 4.304 1.00 0.00 C ATOM 265 CE LYS A 28 3.132 -2.615 4.753 1.00 0.00 C ATOM 266 NZ LYS A 28 2.393 -3.175 3.586 1.00 0.00 N1+ ATOM 0 H LYS A 28 6.326 1.257 5.910 1.00 0.00 H new ATOM 0 HA LYS A 28 7.399 -1.210 7.071 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.578 -0.377 4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.223 -1.957 4.645 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.363 -2.312 6.288 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.721 -0.725 5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.429 -1.409 3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.076 -2.995 3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.222 -3.368 5.536 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.580 -1.777 5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.416 -3.394 3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.384 -2.478 2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.863 -4.044 3.262 1.00 0.00 H new ATOM 280 N ARG A 29 9.709 -1.257 5.991 1.00 0.00 N ATOM 281 CA ARG A 29 11.120 -1.118 5.650 1.00 0.00 C ATOM 282 C ARG A 29 11.302 -1.078 4.136 1.00 0.00 C ATOM 283 O ARG A 29 10.596 -1.762 3.397 1.00 0.00 O ATOM 284 CB ARG A 29 11.915 -2.289 6.230 1.00 0.00 C ATOM 285 CG ARG A 29 11.879 -2.225 7.758 1.00 0.00 C ATOM 286 CD ARG A 29 12.674 -3.397 8.337 1.00 0.00 C ATOM 287 NE ARG A 29 12.023 -4.661 8.018 1.00 0.00 N ATOM 288 CZ ARG A 29 11.017 -5.120 8.756 1.00 0.00 C ATOM 289 NH1 ARG A 29 10.604 -4.442 9.792 1.00 0.00 N ATOM 290 NH2 ARG A 29 10.450 -6.256 8.450 1.00 0.00 N1+ ATOM 0 H ARG A 29 9.444 -2.178 6.340 1.00 0.00 H new ATOM 0 HA ARG A 29 11.488 -0.184 6.075 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.495 -3.234 5.885 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.946 -2.252 5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.300 -1.281 8.103 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.848 -2.262 8.110 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.687 -3.391 7.935 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.759 -3.288 9.418 1.00 0.00 H new ATOM 0 HE ARG A 29 12.344 -5.202 7.215 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.053 -3.559 10.036 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.832 -4.795 10.358 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.779 -6.790 7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.678 -6.609 9.015 1.00 0.00 H new ATOM 304 N VAL A 30 12.255 -0.271 3.682 1.00 0.00 N ATOM 305 CA VAL A 30 12.525 -0.149 2.255 1.00 0.00 C ATOM 306 C VAL A 30 14.019 0.033 2.012 1.00 0.00 C ATOM 307 O VAL A 30 14.470 1.113 1.631 1.00 0.00 O ATOM 308 CB VAL A 30 11.762 1.044 1.678 1.00 0.00 C ATOM 309 CG1 VAL A 30 12.157 1.245 0.215 1.00 0.00 C ATOM 310 CG2 VAL A 30 10.258 0.773 1.766 1.00 0.00 C ATOM 0 H VAL A 30 12.850 0.305 4.278 1.00 0.00 H new ATOM 0 HA VAL A 30 12.194 -1.062 1.760 1.00 0.00 H new ATOM 0 HB VAL A 30 12.007 1.942 2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.613 2.096 -0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.228 1.434 0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.912 0.348 -0.354 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.711 1.622 1.355 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.016 -0.125 1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.975 0.629 2.809 1.00 0.00 H new ATOM 320 N PRO A 31 14.786 -1.002 2.224 1.00 0.00 N ATOM 321 CA PRO A 31 16.264 -0.962 2.026 1.00 0.00 C ATOM 322 C PRO A 31 16.649 -0.361 0.678 1.00 0.00 C ATOM 323 O PRO A 31 16.019 -0.640 -0.343 1.00 0.00 O ATOM 324 CB PRO A 31 16.675 -2.434 2.098 1.00 0.00 C ATOM 325 CG PRO A 31 15.617 -3.110 2.903 1.00 0.00 C ATOM 326 CD PRO A 31 14.326 -2.320 2.691 1.00 0.00 C ATOM 0 HA PRO A 31 16.759 -0.335 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.747 -2.870 1.101 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.653 -2.545 2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.493 -4.145 2.586 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.889 -3.130 3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.680 -2.801 1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.752 -2.238 3.614 1.00 0.00 H new ATOM 334 N SER A 32 17.686 0.473 0.689 1.00 0.00 N ATOM 335 CA SER A 32 18.150 1.120 -0.533 1.00 0.00 C ATOM 336 C SER A 32 18.612 0.078 -1.547 1.00 0.00 C ATOM 337 O SER A 32 18.474 0.271 -2.754 1.00 0.00 O ATOM 338 CB SER A 32 19.303 2.074 -0.217 1.00 0.00 C ATOM 339 OG SER A 32 20.368 1.342 0.376 1.00 0.00 O ATOM 0 H SER A 32 18.217 0.715 1.525 1.00 0.00 H new ATOM 0 HA SER A 32 17.321 1.685 -0.959 1.00 0.00 H new ATOM 0 HB2 SER A 32 19.646 2.563 -1.129 1.00 0.00 H new ATOM 0 HB3 SER A 32 18.966 2.860 0.459 1.00 0.00 H new ATOM 0 HG SER A 32 21.110 1.950 0.578 1.00 0.00 H new ATOM 345 N ASN A 33 19.163 -1.022 -1.045 1.00 0.00 N ATOM 346 CA ASN A 33 19.646 -2.090 -1.914 1.00 0.00 C ATOM 347 C ASN A 33 18.500 -2.672 -2.733 1.00 0.00 C ATOM 348 O ASN A 33 18.662 -2.975 -3.914 1.00 0.00 O ATOM 349 CB ASN A 33 20.294 -3.194 -1.077 1.00 0.00 C ATOM 350 CG ASN A 33 21.674 -2.748 -0.605 1.00 0.00 C ATOM 351 OD1 ASN A 33 22.252 -1.817 -1.165 1.00 0.00 O ATOM 352 ND2 ASN A 33 22.242 -3.364 0.395 1.00 0.00 N ATOM 0 H ASN A 33 19.286 -1.197 -0.048 1.00 0.00 H new ATOM 0 HA ASN A 33 20.387 -1.672 -2.595 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.665 -3.428 -0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.380 -4.106 -1.667 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.167 -3.074 0.714 1.00 0.00 H new ATOM 0 HD22 ASN A 33 21.762 -4.135 0.858 1.00 0.00 H new ATOM 359 N ALA A 34 17.342 -2.828 -2.097 1.00 0.00 N ATOM 360 CA ALA A 34 16.172 -3.374 -2.778 1.00 0.00 C ATOM 361 C ALA A 34 15.824 -2.536 -4.010 1.00 0.00 C ATOM 362 O ALA A 34 16.692 -1.890 -4.595 1.00 0.00 O ATOM 363 CB ALA A 34 14.979 -3.406 -1.823 1.00 0.00 C ATOM 0 H ALA A 34 17.189 -2.586 -1.118 1.00 0.00 H new ATOM 0 HA ALA A 34 16.405 -4.389 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.110 -3.815 -2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.218 -4.032 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.757 -2.394 -1.484 1.00 0.00 H new ATOM 369 N SER A 35 14.550 -2.550 -4.399 1.00 0.00 N ATOM 370 CA SER A 35 14.106 -1.796 -5.552 1.00 0.00 C ATOM 371 C SER A 35 12.609 -1.523 -5.451 1.00 0.00 C ATOM 372 O SER A 35 11.899 -2.144 -4.659 1.00 0.00 O ATOM 373 CB SER A 35 14.404 -2.578 -6.830 1.00 0.00 C ATOM 374 OG SER A 35 13.862 -3.889 -6.717 1.00 0.00 O ATOM 0 H SER A 35 13.814 -3.077 -3.928 1.00 0.00 H new ATOM 0 HA SER A 35 14.640 -0.846 -5.581 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.973 -2.067 -7.691 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.480 -2.630 -6.995 1.00 0.00 H new ATOM 0 HG SER A 35 14.368 -4.395 -6.048 1.00 0.00 H new ATOM 380 N TRP A 36 12.144 -0.592 -6.261 1.00 0.00 N ATOM 381 CA TRP A 36 10.728 -0.229 -6.273 1.00 0.00 C ATOM 382 C TRP A 36 9.867 -1.453 -6.559 1.00 0.00 C ATOM 383 O TRP A 36 8.803 -1.626 -5.967 1.00 0.00 O ATOM 384 CB TRP A 36 10.462 0.841 -7.338 1.00 0.00 C ATOM 385 CG TRP A 36 11.100 2.129 -6.926 1.00 0.00 C ATOM 386 CD1 TRP A 36 12.257 2.617 -7.427 1.00 0.00 C ATOM 387 CD2 TRP A 36 10.638 3.101 -5.943 1.00 0.00 C ATOM 388 NE1 TRP A 36 12.537 3.824 -6.812 1.00 0.00 N ATOM 389 CE2 TRP A 36 11.569 4.165 -5.889 1.00 0.00 C ATOM 390 CE3 TRP A 36 9.513 3.160 -5.100 1.00 0.00 C ATOM 391 CZ2 TRP A 36 11.391 5.250 -5.031 1.00 0.00 C ATOM 392 CZ3 TRP A 36 9.332 4.251 -4.233 1.00 0.00 C ATOM 393 CH2 TRP A 36 10.268 5.293 -4.199 1.00 0.00 C ATOM 0 H TRP A 36 12.720 -0.070 -6.921 1.00 0.00 H new ATOM 0 HA TRP A 36 10.470 0.168 -5.291 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.860 0.518 -8.300 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.389 0.980 -7.468 1.00 0.00 H new ATOM 0 HD1 TRP A 36 12.864 2.142 -8.184 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.359 4.393 -7.016 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.785 2.363 -5.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 12.115 6.051 -5.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 8.466 4.286 -3.589 1.00 0.00 H new ATOM 0 HH2 TRP A 36 10.122 6.129 -3.531 1.00 0.00 H new ATOM 404 N GLU A 37 10.333 -2.299 -7.470 1.00 0.00 N ATOM 405 CA GLU A 37 9.593 -3.506 -7.822 1.00 0.00 C ATOM 406 C GLU A 37 9.444 -4.412 -6.605 1.00 0.00 C ATOM 407 O GLU A 37 8.363 -4.937 -6.339 1.00 0.00 O ATOM 408 CB GLU A 37 10.327 -4.256 -8.937 1.00 0.00 C ATOM 409 CG GLU A 37 10.356 -3.397 -10.204 1.00 0.00 C ATOM 410 CD GLU A 37 8.941 -3.214 -10.743 1.00 0.00 C ATOM 411 OE1 GLU A 37 8.086 -4.009 -10.388 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 8.733 -2.283 -11.503 1.00 0.00 O ATOM 0 H GLU A 37 11.211 -2.174 -7.974 1.00 0.00 H new ATOM 0 HA GLU A 37 8.601 -3.219 -8.170 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.344 -4.491 -8.622 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.829 -5.204 -9.140 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.799 -2.425 -9.984 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.983 -3.870 -10.960 1.00 0.00 H new ATOM 419 N GLN A 38 10.535 -4.588 -5.866 1.00 0.00 N ATOM 420 CA GLN A 38 10.512 -5.430 -4.676 1.00 0.00 C ATOM 421 C GLN A 38 9.687 -4.772 -3.574 1.00 0.00 C ATOM 422 O GLN A 38 8.951 -5.444 -2.852 1.00 0.00 O ATOM 423 CB GLN A 38 11.937 -5.671 -4.176 1.00 0.00 C ATOM 424 CG GLN A 38 12.687 -6.544 -5.184 1.00 0.00 C ATOM 425 CD GLN A 38 14.134 -6.729 -4.740 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.890 -5.760 -4.661 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.567 -7.924 -4.441 1.00 0.00 N ATOM 0 H GLN A 38 11.439 -4.162 -6.068 1.00 0.00 H new ATOM 0 HA GLN A 38 10.056 -6.385 -4.937 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.454 -4.720 -4.045 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.915 -6.158 -3.201 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.198 -7.514 -5.272 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.657 -6.082 -6.171 1.00 0.00 H new ATOM 0 HE21 GLN A 38 13.939 -8.725 -4.507 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.533 -8.056 -4.141 1.00 0.00 H new ATOM 436 N ALA A 39 9.819 -3.454 -3.450 1.00 0.00 N ATOM 437 CA ALA A 39 9.085 -2.714 -2.428 1.00 0.00 C ATOM 438 C ALA A 39 7.583 -2.846 -2.648 1.00 0.00 C ATOM 439 O ALA A 39 6.813 -2.969 -1.695 1.00 0.00 O ATOM 440 CB ALA A 39 9.481 -1.237 -2.468 1.00 0.00 C ATOM 0 H ALA A 39 10.422 -2.880 -4.039 1.00 0.00 H new ATOM 0 HA ALA A 39 9.336 -3.131 -1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.929 -0.691 -1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.551 -1.142 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.246 -0.824 -3.449 1.00 0.00 H new ATOM 446 N MET A 40 7.171 -2.826 -3.909 1.00 0.00 N ATOM 447 CA MET A 40 5.756 -2.955 -4.239 1.00 0.00 C ATOM 448 C MET A 40 5.237 -4.334 -3.843 1.00 0.00 C ATOM 449 O MET A 40 4.127 -4.471 -3.343 1.00 0.00 O ATOM 450 CB MET A 40 5.545 -2.740 -5.736 1.00 0.00 C ATOM 451 CG MET A 40 5.649 -1.248 -6.056 1.00 0.00 C ATOM 452 SD MET A 40 5.539 -1.010 -7.847 1.00 0.00 S ATOM 453 CE MET A 40 3.832 -1.577 -8.053 1.00 0.00 C ATOM 0 H MET A 40 7.789 -2.723 -4.714 1.00 0.00 H new ATOM 0 HA MET A 40 5.204 -2.197 -3.683 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.291 -3.297 -6.303 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.568 -3.120 -6.035 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.850 -0.701 -5.555 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.592 -0.849 -5.682 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.310 -0.917 -8.746 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.831 -2.592 -8.449 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.325 -1.564 -7.088 1.00 0.00 H new ATOM 463 N LYS A 41 6.048 -5.354 -4.073 1.00 0.00 N ATOM 464 CA LYS A 41 5.661 -6.718 -3.733 1.00 0.00 C ATOM 465 C LYS A 41 5.560 -6.894 -2.218 1.00 0.00 C ATOM 466 O LYS A 41 4.766 -7.697 -1.728 1.00 0.00 O ATOM 467 CB LYS A 41 6.679 -7.708 -4.295 1.00 0.00 C ATOM 468 CG LYS A 41 6.603 -7.703 -5.822 1.00 0.00 C ATOM 469 CD LYS A 41 7.635 -8.681 -6.388 1.00 0.00 C ATOM 470 CE LYS A 41 7.555 -8.678 -7.916 1.00 0.00 C ATOM 471 NZ LYS A 41 8.569 -9.621 -8.468 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.974 -5.267 -4.491 1.00 0.00 H new ATOM 0 HA LYS A 41 4.683 -6.912 -4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.683 -7.438 -3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.478 -8.709 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.602 -7.985 -6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.791 -6.699 -6.203 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.637 -8.397 -6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.449 -9.685 -6.005 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.556 -8.971 -8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.732 -7.673 -8.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.515 -9.620 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.520 -9.322 -8.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.381 -10.580 -8.113 1.00 0.00 H new ATOM 485 N MET A 42 6.384 -6.153 -1.484 1.00 0.00 N ATOM 486 CA MET A 42 6.390 -6.254 -0.026 1.00 0.00 C ATOM 487 C MET A 42 5.038 -5.849 0.555 1.00 0.00 C ATOM 488 O MET A 42 4.508 -6.521 1.441 1.00 0.00 O ATOM 489 CB MET A 42 7.478 -5.341 0.547 1.00 0.00 C ATOM 490 CG MET A 42 8.850 -5.988 0.356 1.00 0.00 C ATOM 491 SD MET A 42 9.000 -7.427 1.441 1.00 0.00 S ATOM 492 CE MET A 42 9.818 -6.584 2.817 1.00 0.00 C ATOM 0 H MET A 42 7.050 -5.483 -1.868 1.00 0.00 H new ATOM 0 HA MET A 42 6.590 -7.291 0.245 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.451 -4.371 0.050 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.295 -5.162 1.606 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.980 -6.289 -0.684 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.637 -5.268 0.580 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.011 -7.298 3.618 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.762 -6.159 2.474 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.175 -5.786 3.189 1.00 0.00 H new ATOM 502 N ILE A 43 4.482 -4.754 0.052 1.00 0.00 N ATOM 503 CA ILE A 43 3.189 -4.277 0.527 1.00 0.00 C ATOM 504 C ILE A 43 2.064 -5.167 0.011 1.00 0.00 C ATOM 505 O ILE A 43 1.005 -5.268 0.630 1.00 0.00 O ATOM 506 CB ILE A 43 2.961 -2.835 0.074 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.120 -2.747 -1.445 1.00 0.00 C ATOM 508 CG2 ILE A 43 3.991 -1.923 0.744 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.632 -1.386 -1.934 1.00 0.00 C ATOM 0 H ILE A 43 4.903 -4.182 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 43 3.189 -4.314 1.616 1.00 0.00 H new ATOM 0 HB ILE A 43 1.956 -2.520 0.355 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.165 -2.890 -1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.552 -3.543 -1.927 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.830 -0.894 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.883 -1.986 1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.995 -2.239 0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.746 -1.326 -3.016 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.581 -1.261 -1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.219 -0.598 -1.463 1.00 0.00 H new ATOM 521 N ILE A 44 2.297 -5.810 -1.128 1.00 0.00 N ATOM 522 CA ILE A 44 1.291 -6.685 -1.718 1.00 0.00 C ATOM 523 C ILE A 44 1.000 -7.867 -0.800 1.00 0.00 C ATOM 524 O ILE A 44 -0.156 -8.244 -0.613 1.00 0.00 O ATOM 525 CB ILE A 44 1.770 -7.197 -3.078 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.750 -6.045 -4.094 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.864 -8.337 -3.552 1.00 0.00 C ATOM 528 CD1 ILE A 44 0.389 -5.977 -4.790 1.00 0.00 C ATOM 0 H ILE A 44 3.166 -5.743 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 44 0.375 -6.110 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 44 2.788 -7.574 -2.987 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.956 -5.101 -3.589 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.538 -6.189 -4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.210 -8.698 -4.521 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.896 -9.152 -2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.160 -7.974 -3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.388 -5.156 -5.508 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.200 -6.915 -5.311 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.391 -5.811 -4.047 1.00 0.00 H new ATOM 540 N ASN A 45 2.052 -8.443 -0.231 1.00 0.00 N ATOM 541 CA ASN A 45 1.887 -9.577 0.665 1.00 0.00 C ATOM 542 C ASN A 45 1.085 -9.165 1.891 1.00 0.00 C ATOM 543 O ASN A 45 0.221 -9.908 2.361 1.00 0.00 O ATOM 544 CB ASN A 45 3.258 -10.101 1.099 1.00 0.00 C ATOM 545 CG ASN A 45 3.892 -10.896 -0.037 1.00 0.00 C ATOM 546 OD1 ASN A 45 3.198 -11.331 -0.956 1.00 0.00 O ATOM 547 ND2 ASN A 45 5.177 -11.124 -0.025 1.00 0.00 N ATOM 0 H ASN A 45 3.018 -8.147 -0.373 1.00 0.00 H new ATOM 0 HA ASN A 45 1.350 -10.366 0.138 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.904 -9.268 1.377 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.153 -10.732 1.982 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.606 -11.663 -0.777 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.752 -10.763 0.737 1.00 0.00 H new ATOM 554 N ASP A 46 1.388 -7.973 2.410 1.00 0.00 N ATOM 555 CA ASP A 46 0.700 -7.474 3.589 1.00 0.00 C ATOM 556 C ASP A 46 -0.798 -7.805 3.512 1.00 0.00 C ATOM 557 O ASP A 46 -1.530 -7.193 2.735 1.00 0.00 O ATOM 558 CB ASP A 46 0.883 -5.963 3.719 1.00 0.00 C ATOM 559 CG ASP A 46 1.365 -5.636 5.132 1.00 0.00 C ATOM 560 OD1 ASP A 46 2.502 -5.959 5.438 1.00 0.00 O1- ATOM 561 OD2 ASP A 46 0.586 -5.084 5.891 1.00 0.00 O ATOM 0 H ASP A 46 2.098 -7.346 2.033 1.00 0.00 H new ATOM 0 HA ASP A 46 1.131 -7.959 4.465 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.605 -5.607 2.984 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.058 -5.452 3.515 1.00 0.00 H new ATOM 566 N PRO A 47 -1.273 -8.757 4.285 1.00 0.00 N ATOM 567 CA PRO A 47 -2.715 -9.156 4.275 1.00 0.00 C ATOM 568 C PRO A 47 -3.651 -7.950 4.355 1.00 0.00 C ATOM 569 O PRO A 47 -4.729 -7.948 3.759 1.00 0.00 O ATOM 570 CB PRO A 47 -2.849 -10.025 5.529 1.00 0.00 C ATOM 571 CG PRO A 47 -1.489 -10.582 5.777 1.00 0.00 C ATOM 572 CD PRO A 47 -0.497 -9.572 5.234 1.00 0.00 C ATOM 0 HA PRO A 47 -2.992 -9.668 3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.193 -9.436 6.379 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.577 -10.822 5.378 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -1.328 -10.748 6.842 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.370 -11.546 5.282 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.079 -8.959 6.033 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.340 -10.065 4.740 1.00 0.00 H new ATOM 580 N ARG A 48 -3.232 -6.927 5.090 1.00 0.00 N ATOM 581 CA ARG A 48 -4.040 -5.721 5.238 1.00 0.00 C ATOM 582 C ARG A 48 -4.166 -4.991 3.902 1.00 0.00 C ATOM 583 O ARG A 48 -5.026 -4.127 3.734 1.00 0.00 O ATOM 584 CB ARG A 48 -3.406 -4.790 6.272 1.00 0.00 C ATOM 585 CG ARG A 48 -3.534 -5.411 7.665 1.00 0.00 C ATOM 586 CD ARG A 48 -2.869 -4.495 8.694 1.00 0.00 C ATOM 587 NE ARG A 48 -2.958 -5.076 10.029 1.00 0.00 N ATOM 588 CZ ARG A 48 -4.033 -4.891 10.790 1.00 0.00 C ATOM 589 NH1 ARG A 48 -5.024 -4.161 10.358 1.00 0.00 N ATOM 590 NH2 ARG A 48 -4.083 -5.418 11.983 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.343 -6.907 5.590 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.035 -6.013 5.575 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.356 -4.624 6.032 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.896 -3.817 6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.585 -5.555 7.916 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.065 -6.395 7.681 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.824 -4.338 8.428 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.350 -3.517 8.684 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.182 -5.634 10.385 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.976 -3.730 9.435 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.847 -4.021 10.944 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.299 -5.970 12.330 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.906 -5.278 12.568 1.00 0.00 H new ATOM 604 N TYR A 49 -3.303 -5.346 2.958 1.00 0.00 N ATOM 605 CA TYR A 49 -3.321 -4.720 1.641 1.00 0.00 C ATOM 606 C TYR A 49 -4.694 -4.877 0.996 1.00 0.00 C ATOM 607 O TYR A 49 -5.197 -3.956 0.354 1.00 0.00 O ATOM 608 CB TYR A 49 -2.261 -5.358 0.742 1.00 0.00 C ATOM 609 CG TYR A 49 -2.351 -4.764 -0.645 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.787 -3.509 -0.905 1.00 0.00 C ATOM 611 CD2 TYR A 49 -2.996 -5.468 -1.668 1.00 0.00 C ATOM 612 CE1 TYR A 49 -1.871 -2.958 -2.190 1.00 0.00 C ATOM 613 CE2 TYR A 49 -3.079 -4.917 -2.952 1.00 0.00 C ATOM 614 CZ TYR A 49 -2.516 -3.662 -3.212 1.00 0.00 C ATOM 615 OH TYR A 49 -2.598 -3.118 -4.478 1.00 0.00 O ATOM 0 H TYR A 49 -2.585 -6.060 3.078 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.103 -3.659 1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.267 -5.189 1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.409 -6.437 0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.288 -2.967 -0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.430 -6.436 -1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.438 -1.990 -2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.577 -5.460 -3.742 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.077 -3.736 -5.069 1.00 0.00 H new ATOM 625 N SER A 50 -5.295 -6.049 1.167 1.00 0.00 N ATOM 626 CA SER A 50 -6.610 -6.313 0.592 1.00 0.00 C ATOM 627 C SER A 50 -7.621 -5.280 1.078 1.00 0.00 C ATOM 628 O SER A 50 -8.606 -4.992 0.397 1.00 0.00 O ATOM 629 CB SER A 50 -7.079 -7.713 0.989 1.00 0.00 C ATOM 630 OG SER A 50 -7.274 -7.761 2.397 1.00 0.00 O ATOM 0 H SER A 50 -4.897 -6.826 1.695 1.00 0.00 H new ATOM 0 HA SER A 50 -6.533 -6.249 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 50 -8.007 -7.958 0.473 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.341 -8.456 0.687 1.00 0.00 H new ATOM 0 HG SER A 50 -6.405 -7.826 2.846 1.00 0.00 H new ATOM 636 N ALA A 51 -7.369 -4.718 2.256 1.00 0.00 N ATOM 637 CA ALA A 51 -8.261 -3.712 2.819 1.00 0.00 C ATOM 638 C ALA A 51 -8.284 -2.466 1.937 1.00 0.00 C ATOM 639 O ALA A 51 -9.318 -1.815 1.792 1.00 0.00 O ATOM 640 CB ALA A 51 -7.804 -3.335 4.229 1.00 0.00 C ATOM 0 H ALA A 51 -6.560 -4.941 2.836 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.267 -4.130 2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.477 -2.583 4.641 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.817 -4.220 4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.792 -2.933 4.188 1.00 0.00 H new ATOM 646 N LEU A 52 -7.135 -2.140 1.354 1.00 0.00 N ATOM 647 CA LEU A 52 -7.033 -0.967 0.492 1.00 0.00 C ATOM 648 C LEU A 52 -7.946 -1.110 -0.720 1.00 0.00 C ATOM 649 O LEU A 52 -8.616 -0.158 -1.119 1.00 0.00 O ATOM 650 CB LEU A 52 -5.587 -0.789 0.023 1.00 0.00 C ATOM 651 CG LEU A 52 -4.713 -0.367 1.208 1.00 0.00 C ATOM 652 CD1 LEU A 52 -3.238 -0.413 0.802 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.071 1.057 1.654 1.00 0.00 C ATOM 0 H LEU A 52 -6.268 -2.666 1.461 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.342 -0.092 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.215 -1.720 -0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.539 -0.036 -0.764 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.890 -1.055 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.619 -0.112 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.975 -1.427 0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.069 0.268 -0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.442 1.343 2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.908 1.749 0.828 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.118 1.092 1.955 1.00 0.00 H new ATOM 665 N ALA A 53 -7.966 -2.303 -1.300 1.00 0.00 N ATOM 666 CA ALA A 53 -8.803 -2.556 -2.467 1.00 0.00 C ATOM 667 C ALA A 53 -10.279 -2.433 -2.105 1.00 0.00 C ATOM 668 O ALA A 53 -11.077 -1.907 -2.883 1.00 0.00 O ATOM 669 CB ALA A 53 -8.525 -3.958 -3.012 1.00 0.00 C ATOM 0 H ALA A 53 -7.418 -3.104 -0.986 1.00 0.00 H new ATOM 0 HA ALA A 53 -8.565 -1.815 -3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.153 -4.141 -3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.476 -4.036 -3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.747 -4.698 -2.243 1.00 0.00 H new ATOM 675 N LYS A 54 -10.635 -2.918 -0.919 1.00 0.00 N ATOM 676 CA LYS A 54 -12.020 -2.857 -0.465 1.00 0.00 C ATOM 677 C LYS A 54 -12.471 -1.408 -0.309 1.00 0.00 C ATOM 678 O LYS A 54 -13.585 -1.049 -0.692 1.00 0.00 O ATOM 679 CB LYS A 54 -12.161 -3.583 0.875 1.00 0.00 C ATOM 680 CG LYS A 54 -11.940 -5.082 0.669 1.00 0.00 C ATOM 681 CD LYS A 54 -12.063 -5.806 2.012 1.00 0.00 C ATOM 682 CE LYS A 54 -11.851 -7.306 1.804 1.00 0.00 C ATOM 683 NZ LYS A 54 -11.962 -8.010 3.113 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.990 -3.354 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.649 -3.343 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.437 -3.193 1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.151 -3.405 1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.672 -5.475 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.955 -5.259 0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.326 -5.418 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.046 -5.624 2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.592 -7.695 1.106 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.871 -7.488 1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.818 -9.030 2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.239 -7.645 3.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.907 -7.846 3.516 1.00 0.00 H new ATOM 697 N LEU A 55 -11.597 -0.581 0.254 1.00 0.00 N ATOM 698 CA LEU A 55 -11.915 0.828 0.455 1.00 0.00 C ATOM 699 C LEU A 55 -13.352 0.990 0.938 1.00 0.00 C ATOM 700 O LEU A 55 -13.953 2.055 0.785 1.00 0.00 O ATOM 701 CB LEU A 55 -11.724 1.600 -0.853 1.00 0.00 C ATOM 702 CG LEU A 55 -11.122 2.975 -0.554 1.00 0.00 C ATOM 703 CD1 LEU A 55 -9.612 2.839 -0.343 1.00 0.00 C ATOM 704 CD2 LEU A 55 -11.388 3.914 -1.734 1.00 0.00 C ATOM 0 H LEU A 55 -10.670 -0.859 0.577 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.242 1.227 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.069 1.043 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.681 1.714 -1.363 1.00 0.00 H new ATOM 0 HG LEU A 55 -11.579 3.382 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -9.185 3.819 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.421 2.170 0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.154 2.431 -1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.960 4.894 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -10.931 3.505 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.463 4.013 -1.885 1.00 0.00 H new ATOM 716 N SER A 56 -13.899 -0.071 1.520 1.00 0.00 N ATOM 717 CA SER A 56 -15.267 -0.035 2.022 1.00 0.00 C ATOM 718 C SER A 56 -15.421 -0.956 3.228 1.00 0.00 C ATOM 719 O SER A 56 -14.717 -0.808 4.228 1.00 0.00 O ATOM 720 CB SER A 56 -16.237 -0.466 0.922 1.00 0.00 C ATOM 721 OG SER A 56 -17.570 -0.372 1.407 1.00 0.00 O ATOM 0 H SER A 56 -13.420 -0.961 1.655 1.00 0.00 H new ATOM 0 HA SER A 56 -15.495 0.986 2.328 1.00 0.00 H new ATOM 0 HB2 SER A 56 -16.112 0.166 0.043 1.00 0.00 H new ATOM 0 HB3 SER A 56 -16.022 -1.489 0.612 1.00 0.00 H new ATOM 0 HG SER A 56 -18.194 -0.646 0.703 1.00 0.00 H new