USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 485 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 36 ASN : amide:sc= 0.396 K(o=1.3,f=-2.9!) USER MOD Set 1.2: A 37 ASN : amide:sc= 0.911 K(o=1.3,f=-0.4) USER MOD Set 2.1: A 21 TYR OH : rot 12:sc= 0.0117 USER MOD Set 2.2: A 32 HIS : no HE2:sc= -0.387 X(o=-0.38,f=-0.23) USER MOD Set 3.1: A 25 ASN : amide:sc= 0.98 K(o=1.7,f=-4.3) USER MOD Set 3.2: A 28 LYS NZ :NH3+ 166:sc= 0.744 (180deg=-0.291) USER MOD Set 4.1: A 16 SER OG : rot -92:sc= 0.807 USER MOD Set 4.2: A 20 LYS NZ :NH3+ 177:sc= 1.88 (180deg=1.13) USER MOD Set 4.3: A 33 TYR OH : rot -30:sc= 1.28 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.442 X(o=0.44,f=0.045) USER MOD Single : A 27 SER OG : rot 180:sc=-0.000161 USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= 1.24 (180deg=0.817) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 169:sc= -0.0264 (180deg=-0.292) USER MOD Single : A 49 THR OG1 : rot -50:sc= 1.23 USER MOD Single : A 50 MET CE :methyl -170:sc= -0.0506 (180deg=-0.333) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= 1.28 (180deg=1.05) USER MOD Single : A 52 LYS NZ :NH3+ -160:sc= 0.971 (180deg=0.609) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.748 15.231 -10.226 1.00 0.00 N ATOM 2 CA ARG A 1 -12.695 14.433 -10.880 1.00 0.00 C ATOM 3 C ARG A 1 -11.656 13.996 -9.846 1.00 0.00 C ATOM 4 O ARG A 1 -10.666 14.689 -9.630 1.00 0.00 O ATOM 5 CB ARG A 1 -12.038 15.251 -12.006 1.00 0.00 C ATOM 6 CG ARG A 1 -11.077 14.376 -12.824 1.00 0.00 C ATOM 7 CD ARG A 1 -11.862 13.524 -13.831 1.00 0.00 C ATOM 8 NE ARG A 1 -10.952 12.788 -14.722 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.344 13.344 -15.789 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.531 14.640 -16.076 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.549 12.597 -16.565 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.451 15.525 -10.934 1.00 0.00 H new ATOM 0 H2 ARG A 1 -14.213 14.658 -9.493 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.324 16.074 -9.789 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.139 13.540 -11.320 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.807 15.663 -12.659 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.496 16.095 -11.580 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.360 15.005 -13.351 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.505 13.730 -12.158 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.501 12.821 -13.297 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.516 14.164 -14.422 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.771 11.804 -14.522 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.136 15.211 -15.486 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.068 15.055 -16.885 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.405 11.611 -16.348 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.087 13.014 -17.373 1.00 0.00 H new ATOM 27 N LYS A 2 -11.890 12.842 -9.205 1.00 0.00 N ATOM 28 CA LYS A 2 -10.979 12.315 -8.196 1.00 0.00 C ATOM 29 C LYS A 2 -11.265 10.827 -7.965 1.00 0.00 C ATOM 30 O LYS A 2 -11.380 10.381 -6.825 1.00 0.00 O ATOM 31 CB LYS A 2 -11.127 13.121 -6.893 1.00 0.00 C ATOM 32 CG LYS A 2 -12.604 13.193 -6.467 1.00 0.00 C ATOM 33 CD LYS A 2 -12.720 13.845 -5.083 1.00 0.00 C ATOM 34 CE LYS A 2 -12.370 12.828 -3.990 1.00 0.00 C ATOM 35 NZ LYS A 2 -12.575 13.403 -2.647 1.00 0.00 N ATOM 0 H LYS A 2 -12.709 12.258 -9.373 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.950 12.412 -8.542 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.537 12.657 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.734 14.128 -7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.174 13.767 -7.197 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.033 12.191 -6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.051 14.703 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.733 14.218 -4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.987 11.937 -4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.332 12.513 -4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.331 12.695 -1.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.967 14.239 -2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.571 13.681 -2.537 1.00 0.00 H new ATOM 49 N ARG A 3 -11.378 10.061 -9.057 1.00 0.00 N ATOM 50 CA ARG A 3 -11.654 8.633 -8.973 1.00 0.00 C ATOM 51 C ARG A 3 -10.417 7.888 -8.469 1.00 0.00 C ATOM 52 O ARG A 3 -10.537 6.925 -7.716 1.00 0.00 O ATOM 53 CB ARG A 3 -12.084 8.117 -10.355 1.00 0.00 C ATOM 54 CG ARG A 3 -12.576 6.665 -10.245 1.00 0.00 C ATOM 55 CD ARG A 3 -11.474 5.698 -10.702 1.00 0.00 C ATOM 56 NE ARG A 3 -11.760 4.326 -10.254 1.00 0.00 N ATOM 57 CZ ARG A 3 -12.664 3.524 -10.847 1.00 0.00 C ATOM 58 NH1 ARG A 3 -13.363 3.955 -11.907 1.00 0.00 N ATOM 59 NH2 ARG A 3 -12.865 2.286 -10.376 1.00 0.00 N ATOM 0 H ARG A 3 -11.281 10.414 -10.009 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.464 8.456 -8.265 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.876 8.748 -10.758 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.246 8.174 -11.050 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.859 6.446 -9.215 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.468 6.528 -10.857 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.393 5.720 -11.789 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.512 6.022 -10.304 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.246 3.963 -9.451 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.211 4.896 -12.269 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.046 3.341 -12.351 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.334 1.954 -9.571 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.549 1.675 -10.823 1.00 0.00 H new ATOM 73 N GLN A 4 -9.225 8.337 -8.890 1.00 0.00 N ATOM 74 CA GLN A 4 -7.976 7.715 -8.483 1.00 0.00 C ATOM 75 C GLN A 4 -7.774 7.906 -6.979 1.00 0.00 C ATOM 76 O GLN A 4 -7.415 8.995 -6.533 1.00 0.00 O ATOM 77 CB GLN A 4 -6.820 8.339 -9.276 1.00 0.00 C ATOM 78 CG GLN A 4 -5.506 7.627 -8.935 1.00 0.00 C ATOM 79 CD GLN A 4 -4.337 8.239 -9.702 1.00 0.00 C ATOM 80 OE1 GLN A 4 -4.456 8.537 -10.886 1.00 0.00 O ATOM 81 NE2 GLN A 4 -3.205 8.427 -9.021 1.00 0.00 N ATOM 0 H GLN A 4 -9.110 9.134 -9.516 1.00 0.00 H new ATOM 0 HA GLN A 4 -8.005 6.645 -8.691 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -7.018 8.262 -10.345 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.739 9.401 -9.042 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.318 7.696 -7.863 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.589 6.567 -9.177 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.152 8.164 -8.037 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.393 8.834 -9.484 1.00 0.00 H new ATOM 90 N ALA A 5 -8.007 6.843 -6.202 1.00 0.00 N ATOM 91 CA ALA A 5 -7.854 6.889 -4.758 1.00 0.00 C ATOM 92 C ALA A 5 -7.669 5.474 -4.215 1.00 0.00 C ATOM 93 O ALA A 5 -7.841 4.494 -4.946 1.00 0.00 O ATOM 94 CB ALA A 5 -9.091 7.547 -4.140 1.00 0.00 C ATOM 0 H ALA A 5 -8.305 5.936 -6.561 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.974 7.477 -4.497 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.981 7.584 -3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.197 8.560 -4.528 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.978 6.966 -4.395 1.00 0.00 H new ATOM 100 N TRP A 6 -7.319 5.376 -2.927 1.00 0.00 N ATOM 101 CA TRP A 6 -7.122 4.098 -2.260 1.00 0.00 C ATOM 102 C TRP A 6 -8.409 3.696 -1.546 1.00 0.00 C ATOM 103 O TRP A 6 -9.297 4.526 -1.350 1.00 0.00 O ATOM 104 CB TRP A 6 -5.971 4.225 -1.258 1.00 0.00 C ATOM 105 CG TRP A 6 -4.604 4.207 -1.866 1.00 0.00 C ATOM 106 CD1 TRP A 6 -4.106 5.130 -2.707 1.00 0.00 C ATOM 107 CD2 TRP A 6 -3.537 3.226 -1.694 1.00 0.00 C ATOM 108 NE1 TRP A 6 -2.823 4.813 -3.081 1.00 0.00 N ATOM 109 CE2 TRP A 6 -2.415 3.636 -2.481 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.395 2.028 -0.955 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.228 2.901 -2.532 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.196 1.285 -1.004 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.119 1.722 -1.793 1.00 0.00 C ATOM 0 H TRP A 6 -7.166 6.184 -2.324 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.872 3.329 -2.991 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.093 5.154 -0.702 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.044 3.410 -0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.643 6.004 -3.044 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.250 5.370 -3.715 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.215 1.677 -0.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.402 3.242 -3.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.106 0.374 -0.431 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.206 1.146 -1.828 1.00 0.00 H new ATOM 124 N LEU A 7 -8.504 2.420 -1.151 1.00 0.00 N ATOM 125 CA LEU A 7 -9.663 1.914 -0.438 1.00 0.00 C ATOM 126 C LEU A 7 -9.215 0.932 0.653 1.00 0.00 C ATOM 127 O LEU A 7 -8.049 0.531 0.698 1.00 0.00 O ATOM 128 CB LEU A 7 -10.707 1.297 -1.409 1.00 0.00 C ATOM 129 CG LEU A 7 -10.082 0.468 -2.557 1.00 0.00 C ATOM 130 CD1 LEU A 7 -9.412 1.374 -3.603 1.00 0.00 C ATOM 131 CD2 LEU A 7 -9.079 -0.545 -2.017 1.00 0.00 C ATOM 0 H LEU A 7 -7.780 1.721 -1.319 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.169 2.746 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.385 0.660 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.308 2.099 -1.838 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.893 -0.073 -3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.983 0.760 -4.395 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.154 2.049 -4.029 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.623 1.956 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.655 -1.114 -2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.281 -0.022 -1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.583 -1.225 -1.330 1.00 0.00 H new ATOM 143 N TRP A 8 -10.149 0.576 1.547 1.00 0.00 N ATOM 144 CA TRP A 8 -9.867 -0.262 2.710 1.00 0.00 C ATOM 145 C TRP A 8 -9.073 -1.525 2.352 1.00 0.00 C ATOM 146 O TRP A 8 -8.172 -1.901 3.094 1.00 0.00 O ATOM 147 CB TRP A 8 -11.186 -0.622 3.412 1.00 0.00 C ATOM 148 CG TRP A 8 -11.983 -1.711 2.763 1.00 0.00 C ATOM 149 CD1 TRP A 8 -11.980 -3.004 3.131 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.906 -1.635 1.633 1.00 0.00 C ATOM 151 NE1 TRP A 8 -12.816 -3.745 2.336 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.423 -2.948 1.383 1.00 0.00 C ATOM 153 CE3 TRP A 8 -13.367 -0.597 0.788 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -14.333 -3.213 0.358 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -14.286 -0.863 -0.251 1.00 0.00 C ATOM 156 CH2 TRP A 8 -14.768 -2.167 -0.463 1.00 0.00 C ATOM 0 H TRP A 8 -11.125 0.865 1.479 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.235 0.311 3.388 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.963 -0.920 4.437 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.805 0.274 3.468 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -11.396 -3.406 3.946 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -12.969 -4.749 2.434 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -13.011 0.411 0.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.698 -4.217 0.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -14.621 -0.058 -0.888 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.473 -2.361 -1.258 1.00 0.00 H new ATOM 167 N GLU A 9 -9.402 -2.189 1.234 1.00 0.00 N ATOM 168 CA GLU A 9 -8.708 -3.415 0.847 1.00 0.00 C ATOM 169 C GLU A 9 -7.209 -3.157 0.704 1.00 0.00 C ATOM 170 O GLU A 9 -6.415 -3.770 1.410 1.00 0.00 O ATOM 171 CB GLU A 9 -9.286 -3.970 -0.464 1.00 0.00 C ATOM 172 CG GLU A 9 -10.594 -4.718 -0.190 1.00 0.00 C ATOM 173 CD GLU A 9 -10.355 -5.954 0.672 1.00 0.00 C ATOM 174 OE1 GLU A 9 -9.603 -6.840 0.201 1.00 0.00 O ATOM 175 OE2 GLU A 9 -10.926 -5.994 1.786 1.00 0.00 O ATOM 0 H GLU A 9 -10.138 -1.897 0.591 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.857 -4.158 1.630 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.465 -3.155 -1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.566 -4.641 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.298 -4.053 0.311 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -11.051 -5.013 -1.134 1.00 0.00 H new ATOM 182 N GLU A 10 -6.822 -2.260 -0.210 1.00 0.00 N ATOM 183 CA GLU A 10 -5.415 -1.962 -0.454 1.00 0.00 C ATOM 184 C GLU A 10 -4.735 -1.461 0.817 1.00 0.00 C ATOM 185 O GLU A 10 -3.635 -1.896 1.128 1.00 0.00 O ATOM 186 CB GLU A 10 -5.286 -0.918 -1.565 1.00 0.00 C ATOM 187 CG GLU A 10 -5.654 -1.537 -2.914 1.00 0.00 C ATOM 188 CD GLU A 10 -5.350 -0.571 -4.053 1.00 0.00 C ATOM 189 OE1 GLU A 10 -5.536 0.648 -3.836 1.00 0.00 O ATOM 190 OE2 GLU A 10 -4.934 -1.068 -5.121 1.00 0.00 O ATOM 0 H GLU A 10 -7.469 -1.729 -0.792 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.920 -2.881 -0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.938 -0.070 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.266 -0.535 -1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.098 -2.463 -3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.713 -1.796 -2.924 1.00 0.00 H new ATOM 197 N ASP A 11 -5.380 -0.542 1.546 1.00 0.00 N ATOM 198 CA ASP A 11 -4.797 0.024 2.760 1.00 0.00 C ATOM 199 C ASP A 11 -4.515 -1.076 3.787 1.00 0.00 C ATOM 200 O ASP A 11 -3.386 -1.216 4.254 1.00 0.00 O ATOM 201 CB ASP A 11 -5.748 1.078 3.341 1.00 0.00 C ATOM 202 CG ASP A 11 -5.790 2.329 2.466 1.00 0.00 C ATOM 203 OD1 ASP A 11 -4.703 2.735 1.994 1.00 0.00 O ATOM 204 OD2 ASP A 11 -6.904 2.862 2.286 1.00 0.00 O ATOM 0 H ASP A 11 -6.304 -0.178 1.314 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.848 0.500 2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.750 0.658 3.428 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.426 1.346 4.347 1.00 0.00 H new ATOM 209 N LYS A 12 -5.542 -1.852 4.139 1.00 0.00 N ATOM 210 CA LYS A 12 -5.412 -2.932 5.110 1.00 0.00 C ATOM 211 C LYS A 12 -4.355 -3.933 4.639 1.00 0.00 C ATOM 212 O LYS A 12 -3.457 -4.307 5.396 1.00 0.00 O ATOM 213 CB LYS A 12 -6.779 -3.613 5.259 1.00 0.00 C ATOM 214 CG LYS A 12 -6.750 -4.651 6.388 1.00 0.00 C ATOM 215 CD LYS A 12 -7.863 -5.687 6.170 1.00 0.00 C ATOM 216 CE LYS A 12 -9.234 -4.997 6.140 1.00 0.00 C ATOM 217 NZ LYS A 12 -10.315 -5.976 5.921 1.00 0.00 N ATOM 0 H LYS A 12 -6.483 -1.747 3.759 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.094 -2.539 6.075 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.543 -2.864 5.467 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.054 -4.096 4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.779 -5.146 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.883 -4.158 7.351 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.696 -6.219 5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.839 -6.430 6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.401 -4.471 7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.251 -4.248 5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.231 -5.484 5.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.166 -6.460 5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.311 -6.675 6.691 1.00 0.00 H new ATOM 231 N ASN A 13 -4.480 -4.363 3.383 1.00 0.00 N ATOM 232 CA ASN A 13 -3.583 -5.333 2.784 1.00 0.00 C ATOM 233 C ASN A 13 -2.136 -4.833 2.807 1.00 0.00 C ATOM 234 O ASN A 13 -1.224 -5.604 3.086 1.00 0.00 O ATOM 235 CB ASN A 13 -4.045 -5.586 1.349 1.00 0.00 C ATOM 236 CG ASN A 13 -3.009 -6.367 0.566 1.00 0.00 C ATOM 237 OD1 ASN A 13 -2.950 -7.590 0.658 1.00 0.00 O ATOM 238 ND2 ASN A 13 -2.196 -5.656 -0.208 1.00 0.00 N ATOM 0 H ASN A 13 -5.215 -4.041 2.753 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.610 -6.261 3.355 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.986 -6.136 1.359 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.237 -4.634 0.853 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.480 -6.125 -0.762 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.288 -4.641 -0.248 1.00 0.00 H new ATOM 245 N LEU A 14 -1.931 -3.546 2.505 1.00 0.00 N ATOM 246 CA LEU A 14 -0.599 -2.958 2.458 1.00 0.00 C ATOM 247 C LEU A 14 0.152 -3.241 3.755 1.00 0.00 C ATOM 248 O LEU A 14 1.293 -3.694 3.719 1.00 0.00 O ATOM 249 CB LEU A 14 -0.717 -1.448 2.209 1.00 0.00 C ATOM 250 CG LEU A 14 0.677 -0.819 2.077 1.00 0.00 C ATOM 251 CD1 LEU A 14 0.651 0.253 0.990 1.00 0.00 C ATOM 252 CD2 LEU A 14 1.089 -0.176 3.404 1.00 0.00 C ATOM 0 H LEU A 14 -2.682 -2.891 2.288 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.033 -3.406 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.293 -1.266 1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.259 -0.978 3.030 1.00 0.00 H new ATOM 0 HG LEU A 14 1.394 -1.597 1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.641 0.700 0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.365 -0.199 0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.071 1.024 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.079 0.268 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.370 0.598 3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.111 -0.936 4.185 1.00 0.00 H new ATOM 264 N ARG A 15 -0.485 -2.973 4.900 1.00 0.00 N ATOM 265 CA ARG A 15 0.144 -3.186 6.195 1.00 0.00 C ATOM 266 C ARG A 15 0.549 -4.654 6.342 1.00 0.00 C ATOM 267 O ARG A 15 1.667 -4.950 6.760 1.00 0.00 O ATOM 268 CB ARG A 15 -0.818 -2.769 7.314 1.00 0.00 C ATOM 269 CG ARG A 15 -1.339 -1.352 7.050 1.00 0.00 C ATOM 270 CD ARG A 15 -1.629 -0.643 8.375 1.00 0.00 C ATOM 271 NE ARG A 15 -2.705 -1.316 9.111 1.00 0.00 N ATOM 272 CZ ARG A 15 -3.178 -0.865 10.285 1.00 0.00 C ATOM 273 NH1 ARG A 15 -2.659 0.240 10.841 1.00 0.00 N ATOM 274 NH2 ARG A 15 -4.172 -1.519 10.901 1.00 0.00 N ATOM 0 H ARG A 15 -1.436 -2.608 4.950 1.00 0.00 H new ATOM 0 HA ARG A 15 1.043 -2.574 6.267 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.652 -3.469 7.368 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.308 -2.805 8.277 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.603 -0.786 6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.245 -1.396 6.446 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.726 -0.622 8.985 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.909 0.393 8.183 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.112 -2.163 8.714 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.903 0.740 10.372 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.020 0.580 11.732 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.569 -2.358 10.479 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.532 -1.178 11.792 1.00 0.00 H new ATOM 288 N SER A 16 -0.364 -5.568 5.996 1.00 0.00 N ATOM 289 CA SER A 16 -0.109 -7.000 6.093 1.00 0.00 C ATOM 290 C SER A 16 1.017 -7.417 5.146 1.00 0.00 C ATOM 291 O SER A 16 1.748 -8.362 5.435 1.00 0.00 O ATOM 292 CB SER A 16 -1.395 -7.761 5.760 1.00 0.00 C ATOM 293 OG SER A 16 -1.168 -9.152 5.865 1.00 0.00 O ATOM 0 H SER A 16 -1.292 -5.333 5.644 1.00 0.00 H new ATOM 0 HA SER A 16 0.204 -7.239 7.109 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.193 -7.461 6.440 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.725 -7.512 4.751 1.00 0.00 H new ATOM 0 HG SER A 16 -0.900 -9.507 4.992 1.00 0.00 H new ATOM 299 N GLY A 17 1.151 -6.724 4.014 1.00 0.00 N ATOM 300 CA GLY A 17 2.159 -7.050 3.026 1.00 0.00 C ATOM 301 C GLY A 17 3.519 -6.495 3.429 1.00 0.00 C ATOM 302 O GLY A 17 4.425 -7.253 3.746 1.00 0.00 O ATOM 0 H GLY A 17 0.564 -5.928 3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.224 -8.132 2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.869 -6.643 2.057 1.00 0.00 H new ATOM 306 N VAL A 18 3.653 -5.169 3.398 1.00 0.00 N ATOM 307 CA VAL A 18 4.915 -4.488 3.673 1.00 0.00 C ATOM 308 C VAL A 18 5.610 -5.033 4.928 1.00 0.00 C ATOM 309 O VAL A 18 6.833 -5.135 4.947 1.00 0.00 O ATOM 310 CB VAL A 18 4.650 -2.980 3.812 1.00 0.00 C ATOM 311 CG1 VAL A 18 5.939 -2.263 4.218 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.166 -2.412 2.472 1.00 0.00 C ATOM 0 H VAL A 18 2.884 -4.535 3.180 1.00 0.00 H new ATOM 0 HA VAL A 18 5.592 -4.673 2.839 1.00 0.00 H new ATOM 0 HB VAL A 18 3.887 -2.825 4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.746 -1.195 4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.289 -2.657 5.172 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.701 -2.426 3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.980 -1.343 2.576 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.929 -2.575 1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.245 -2.914 2.176 1.00 0.00 H new ATOM 322 N ARG A 19 4.850 -5.372 5.979 1.00 0.00 N ATOM 323 CA ARG A 19 5.451 -5.842 7.225 1.00 0.00 C ATOM 324 C ARG A 19 6.240 -7.147 7.020 1.00 0.00 C ATOM 325 O ARG A 19 7.259 -7.342 7.678 1.00 0.00 O ATOM 326 CB ARG A 19 4.374 -6.004 8.308 1.00 0.00 C ATOM 327 CG ARG A 19 3.516 -7.245 8.040 1.00 0.00 C ATOM 328 CD ARG A 19 2.360 -7.301 9.045 1.00 0.00 C ATOM 329 NE ARG A 19 2.855 -7.329 10.431 1.00 0.00 N ATOM 330 CZ ARG A 19 3.378 -8.427 11.011 1.00 0.00 C ATOM 331 NH1 ARG A 19 3.472 -9.576 10.328 1.00 0.00 N ATOM 332 NH2 ARG A 19 3.803 -8.370 12.279 1.00 0.00 N ATOM 0 H ARG A 19 3.831 -5.329 5.988 1.00 0.00 H new ATOM 0 HA ARG A 19 6.165 -5.090 7.560 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.846 -6.087 9.287 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.741 -5.117 8.333 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.125 -7.216 7.023 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.126 -8.145 8.122 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.712 -6.435 8.906 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.754 -8.187 8.856 1.00 0.00 H new ATOM 0 HE ARG A 19 2.799 -6.472 10.981 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.147 -9.623 9.362 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.869 -10.403 10.774 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.730 -7.498 12.803 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.200 -9.199 12.722 1.00 0.00 H new ATOM 346 N LYS A 20 5.778 -8.042 6.121 1.00 0.00 N ATOM 347 CA LYS A 20 6.464 -9.321 5.895 1.00 0.00 C ATOM 348 C LYS A 20 7.336 -9.273 4.627 1.00 0.00 C ATOM 349 O LYS A 20 8.348 -9.965 4.557 1.00 0.00 O ATOM 350 CB LYS A 20 5.441 -10.475 5.842 1.00 0.00 C ATOM 351 CG LYS A 20 4.556 -10.386 4.589 1.00 0.00 C ATOM 352 CD LYS A 20 3.830 -11.722 4.352 1.00 0.00 C ATOM 353 CE LYS A 20 2.783 -11.984 5.443 1.00 0.00 C ATOM 354 NZ LYS A 20 1.634 -11.069 5.321 1.00 0.00 N ATOM 0 H LYS A 20 4.945 -7.901 5.550 1.00 0.00 H new ATOM 0 HA LYS A 20 7.135 -9.505 6.734 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.967 -11.430 5.850 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.815 -10.449 6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.827 -9.584 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.167 -10.137 3.721 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.346 -11.708 3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.555 -12.536 4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.437 -13.015 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.242 -11.865 6.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.923 -11.307 6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.954 -10.089 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.213 -11.164 4.375 1.00 0.00 H new ATOM 368 N TYR A 21 6.948 -8.463 3.631 1.00 0.00 N ATOM 369 CA TYR A 21 7.707 -8.347 2.388 1.00 0.00 C ATOM 370 C TYR A 21 8.930 -7.455 2.605 1.00 0.00 C ATOM 371 O TYR A 21 9.962 -7.657 1.968 1.00 0.00 O ATOM 372 CB TYR A 21 6.810 -7.773 1.281 1.00 0.00 C ATOM 373 CG TYR A 21 5.984 -8.823 0.554 1.00 0.00 C ATOM 374 CD1 TYR A 21 4.803 -9.317 1.131 1.00 0.00 C ATOM 375 CD2 TYR A 21 6.392 -9.294 -0.712 1.00 0.00 C ATOM 376 CE1 TYR A 21 4.038 -10.282 0.460 1.00 0.00 C ATOM 377 CE2 TYR A 21 5.618 -10.259 -1.386 1.00 0.00 C ATOM 378 CZ TYR A 21 4.445 -10.754 -0.797 1.00 0.00 C ATOM 379 OH TYR A 21 3.698 -11.693 -1.443 1.00 0.00 O ATOM 0 H TYR A 21 6.112 -7.880 3.667 1.00 0.00 H new ATOM 0 HA TYR A 21 8.049 -9.336 2.082 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.138 -7.034 1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.433 -7.249 0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.482 -8.952 2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 21 7.297 -8.915 -1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.134 -10.663 0.912 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.928 -10.618 -2.356 1.00 0.00 H new ATOM 0 HH TYR A 21 2.831 -11.787 -0.995 1.00 0.00 H new ATOM 389 N GLY A 22 8.812 -6.469 3.506 1.00 0.00 N ATOM 390 CA GLY A 22 9.903 -5.556 3.815 1.00 0.00 C ATOM 391 C GLY A 22 9.811 -4.300 2.951 1.00 0.00 C ATOM 392 O GLY A 22 9.349 -4.356 1.808 1.00 0.00 O ATOM 0 H GLY A 22 7.958 -6.289 4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.868 -5.282 4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.859 -6.052 3.646 1.00 0.00 H new ATOM 396 N GLU A 23 10.257 -3.162 3.504 1.00 0.00 N ATOM 397 CA GLU A 23 10.240 -1.891 2.794 1.00 0.00 C ATOM 398 C GLU A 23 11.396 -1.843 1.795 1.00 0.00 C ATOM 399 O GLU A 23 12.377 -1.134 2.011 1.00 0.00 O ATOM 400 CB GLU A 23 10.357 -0.739 3.804 1.00 0.00 C ATOM 401 CG GLU A 23 9.124 -0.707 4.713 1.00 0.00 C ATOM 402 CD GLU A 23 9.093 0.565 5.559 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.481 1.623 5.021 1.00 0.00 O ATOM 404 OE2 GLU A 23 8.669 0.457 6.732 1.00 0.00 O ATOM 0 H GLU A 23 10.635 -3.105 4.449 1.00 0.00 H new ATOM 0 HA GLU A 23 9.302 -1.789 2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.258 -0.862 4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.453 0.210 3.276 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.220 -0.765 4.106 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.127 -1.580 5.365 1.00 0.00 H new ATOM 411 N GLY A 24 11.279 -2.599 0.698 1.00 0.00 N ATOM 412 CA GLY A 24 12.316 -2.638 -0.319 1.00 0.00 C ATOM 413 C GLY A 24 11.752 -3.158 -1.634 1.00 0.00 C ATOM 414 O GLY A 24 11.678 -2.418 -2.614 1.00 0.00 O ATOM 0 H GLY A 24 10.472 -3.190 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.730 -1.640 -0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.134 -3.278 0.011 1.00 0.00 H new ATOM 418 N ASN A 25 11.358 -4.435 -1.661 1.00 0.00 N ATOM 419 CA ASN A 25 10.819 -5.050 -2.870 1.00 0.00 C ATOM 420 C ASN A 25 9.337 -4.705 -3.025 1.00 0.00 C ATOM 421 O ASN A 25 8.471 -5.576 -2.914 1.00 0.00 O ATOM 422 CB ASN A 25 11.047 -6.574 -2.849 1.00 0.00 C ATOM 423 CG ASN A 25 10.835 -7.188 -1.463 1.00 0.00 C ATOM 424 OD1 ASN A 25 11.652 -7.991 -1.019 1.00 0.00 O ATOM 425 ND2 ASN A 25 9.750 -6.824 -0.785 1.00 0.00 N ATOM 0 H ASN A 25 11.404 -5.060 -0.857 1.00 0.00 H new ATOM 0 HA ASN A 25 11.347 -4.650 -3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.369 -7.048 -3.559 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.061 -6.789 -3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.572 -7.215 0.140 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.096 -6.154 -1.190 1.00 0.00 H new ATOM 432 N TRP A 26 9.048 -3.428 -3.298 1.00 0.00 N ATOM 433 CA TRP A 26 7.683 -2.972 -3.517 1.00 0.00 C ATOM 434 C TRP A 26 7.118 -3.647 -4.768 1.00 0.00 C ATOM 435 O TRP A 26 5.906 -3.815 -4.896 1.00 0.00 O ATOM 436 CB TRP A 26 7.671 -1.449 -3.667 1.00 0.00 C ATOM 437 CG TRP A 26 8.444 -0.719 -2.614 1.00 0.00 C ATOM 438 CD1 TRP A 26 9.688 -0.235 -2.758 1.00 0.00 C ATOM 439 CD2 TRP A 26 8.056 -0.385 -1.247 1.00 0.00 C ATOM 440 NE1 TRP A 26 10.122 0.363 -1.602 1.00 0.00 N ATOM 441 CE2 TRP A 26 9.147 0.302 -0.624 1.00 0.00 C ATOM 442 CE3 TRP A 26 6.898 -0.591 -0.458 1.00 0.00 C ATOM 443 CZ2 TRP A 26 9.093 0.758 0.694 1.00 0.00 C ATOM 444 CZ3 TRP A 26 6.839 -0.127 0.875 1.00 0.00 C ATOM 445 CH2 TRP A 26 7.933 0.546 1.446 1.00 0.00 C ATOM 0 H TRP A 26 9.751 -2.692 -3.372 1.00 0.00 H new ATOM 0 HA TRP A 26 7.059 -3.240 -2.665 1.00 0.00 H new ATOM 0 HB2 TRP A 26 8.077 -1.189 -4.645 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.638 -1.102 -3.648 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.270 -0.307 -3.665 1.00 0.00 H new ATOM 0 HE1 TRP A 26 11.039 0.794 -1.481 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.050 -1.109 -0.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.939 1.270 1.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.946 -0.291 1.460 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.878 0.899 2.465 1.00 0.00 H new ATOM 456 N SER A 27 8.013 -4.035 -5.687 1.00 0.00 N ATOM 457 CA SER A 27 7.630 -4.708 -6.912 1.00 0.00 C ATOM 458 C SER A 27 6.875 -5.991 -6.579 1.00 0.00 C ATOM 459 O SER A 27 5.735 -6.153 -6.992 1.00 0.00 O ATOM 460 CB SER A 27 8.889 -5.013 -7.728 1.00 0.00 C ATOM 461 OG SER A 27 9.871 -5.592 -6.888 1.00 0.00 O ATOM 0 H SER A 27 9.018 -3.886 -5.592 1.00 0.00 H new ATOM 0 HA SER A 27 6.973 -4.068 -7.501 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.649 -5.693 -8.546 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.274 -4.098 -8.177 1.00 0.00 H new ATOM 0 HG SER A 27 10.675 -5.788 -7.412 1.00 0.00 H new ATOM 467 N LYS A 28 7.519 -6.898 -5.826 1.00 0.00 N ATOM 468 CA LYS A 28 6.911 -8.168 -5.439 1.00 0.00 C ATOM 469 C LYS A 28 5.550 -7.930 -4.785 1.00 0.00 C ATOM 470 O LYS A 28 4.567 -8.573 -5.151 1.00 0.00 O ATOM 471 CB LYS A 28 7.843 -8.913 -4.475 1.00 0.00 C ATOM 472 CG LYS A 28 9.082 -9.427 -5.223 1.00 0.00 C ATOM 473 CD LYS A 28 9.598 -10.716 -4.562 1.00 0.00 C ATOM 474 CE LYS A 28 10.132 -10.424 -3.152 1.00 0.00 C ATOM 475 NZ LYS A 28 11.470 -9.807 -3.201 1.00 0.00 N ATOM 0 H LYS A 28 8.467 -6.767 -5.474 1.00 0.00 H new ATOM 0 HA LYS A 28 6.760 -8.776 -6.331 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.148 -8.249 -3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.313 -9.749 -4.018 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.833 -9.618 -6.267 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.863 -8.667 -5.215 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.794 -11.450 -4.507 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.388 -11.153 -5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.442 -9.760 -2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.178 -11.350 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.703 -9.408 -2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.175 -10.528 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.477 -9.049 -3.913 1.00 0.00 H new ATOM 489 N ILE A 29 5.497 -7.004 -3.817 1.00 0.00 N ATOM 490 CA ILE A 29 4.260 -6.685 -3.111 1.00 0.00 C ATOM 491 C ILE A 29 3.143 -6.396 -4.119 1.00 0.00 C ATOM 492 O ILE A 29 2.063 -6.977 -4.034 1.00 0.00 O ATOM 493 CB ILE A 29 4.503 -5.477 -2.187 1.00 0.00 C ATOM 494 CG1 ILE A 29 5.424 -5.898 -1.035 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.170 -4.977 -1.623 1.00 0.00 C ATOM 496 CD1 ILE A 29 5.769 -4.691 -0.159 1.00 0.00 C ATOM 0 H ILE A 29 6.305 -6.463 -3.508 1.00 0.00 H new ATOM 0 HA ILE A 29 3.949 -7.534 -2.502 1.00 0.00 H new ATOM 0 HB ILE A 29 4.972 -4.674 -2.756 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.937 -6.665 -0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 29 6.338 -6.339 -1.434 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.349 -4.123 -0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.518 -4.677 -2.443 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.694 -5.775 -1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.423 -5.006 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.276 -3.937 -0.761 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.854 -4.268 0.255 1.00 0.00 H new ATOM 508 N LEU A 30 3.409 -5.499 -5.070 1.00 0.00 N ATOM 509 CA LEU A 30 2.434 -5.128 -6.085 1.00 0.00 C ATOM 510 C LEU A 30 2.140 -6.319 -7.010 1.00 0.00 C ATOM 511 O LEU A 30 1.014 -6.483 -7.475 1.00 0.00 O ATOM 512 CB LEU A 30 2.997 -3.946 -6.890 1.00 0.00 C ATOM 513 CG LEU A 30 1.894 -3.304 -7.744 1.00 0.00 C ATOM 514 CD1 LEU A 30 1.137 -2.264 -6.916 1.00 0.00 C ATOM 515 CD2 LEU A 30 2.522 -2.619 -8.959 1.00 0.00 C ATOM 0 H LEU A 30 4.302 -5.014 -5.154 1.00 0.00 H new ATOM 0 HA LEU A 30 1.497 -4.838 -5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.418 -3.204 -6.212 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.809 -4.289 -7.531 1.00 0.00 H new ATOM 0 HG LEU A 30 1.202 -4.078 -8.075 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.356 -1.811 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.686 -2.747 -6.049 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.829 -1.491 -6.581 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.739 -2.163 -9.565 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.216 -1.848 -8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.059 -3.357 -9.555 1.00 0.00 H new ATOM 527 N LEU A 31 3.164 -7.135 -7.283 1.00 0.00 N ATOM 528 CA LEU A 31 3.054 -8.258 -8.206 1.00 0.00 C ATOM 529 C LEU A 31 2.041 -9.301 -7.722 1.00 0.00 C ATOM 530 O LEU A 31 1.185 -9.721 -8.499 1.00 0.00 O ATOM 531 CB LEU A 31 4.446 -8.907 -8.374 1.00 0.00 C ATOM 532 CG LEU A 31 4.698 -9.357 -9.830 1.00 0.00 C ATOM 533 CD1 LEU A 31 3.554 -10.242 -10.333 1.00 0.00 C ATOM 534 CD2 LEU A 31 4.856 -8.135 -10.746 1.00 0.00 C ATOM 0 H LEU A 31 4.090 -7.031 -6.868 1.00 0.00 H new ATOM 0 HA LEU A 31 2.695 -7.881 -9.164 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.217 -8.197 -8.075 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.529 -9.766 -7.709 1.00 0.00 H new ATOM 0 HG LEU A 31 5.620 -9.938 -9.850 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.754 -10.546 -11.360 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.474 -11.127 -9.702 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.619 -9.684 -10.296 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.033 -8.467 -11.769 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.947 -7.535 -10.712 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.700 -7.534 -10.409 1.00 0.00 H new ATOM 546 N HIS A 32 2.144 -9.744 -6.457 1.00 0.00 N ATOM 547 CA HIS A 32 1.289 -10.824 -5.971 1.00 0.00 C ATOM 548 C HIS A 32 0.874 -10.631 -4.513 1.00 0.00 C ATOM 549 O HIS A 32 1.195 -11.461 -3.662 1.00 0.00 O ATOM 550 CB HIS A 32 2.034 -12.158 -6.155 1.00 0.00 C ATOM 551 CG HIS A 32 3.463 -12.130 -5.670 1.00 0.00 C ATOM 552 ND1 HIS A 32 4.462 -12.901 -6.255 1.00 0.00 N ATOM 553 CD2 HIS A 32 4.097 -11.442 -4.665 1.00 0.00 C ATOM 554 CE1 HIS A 32 5.602 -12.637 -5.586 1.00 0.00 C ATOM 555 NE2 HIS A 32 5.447 -11.753 -4.602 1.00 0.00 N ATOM 0 H HIS A 32 2.800 -9.375 -5.769 1.00 0.00 H new ATOM 0 HA HIS A 32 0.366 -10.823 -6.551 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.495 -12.941 -5.622 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.024 -12.426 -7.211 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.353 -13.543 -7.040 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.604 -10.744 -4.004 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.549 -13.098 -5.825 1.00 0.00 H new ATOM 563 N TYR A 33 0.134 -9.557 -4.221 1.00 0.00 N ATOM 564 CA TYR A 33 -0.392 -9.348 -2.879 1.00 0.00 C ATOM 565 C TYR A 33 -1.556 -8.349 -2.900 1.00 0.00 C ATOM 566 O TYR A 33 -1.530 -7.364 -2.183 1.00 0.00 O ATOM 567 CB TYR A 33 0.729 -8.894 -1.929 1.00 0.00 C ATOM 568 CG TYR A 33 0.465 -9.299 -0.493 1.00 0.00 C ATOM 569 CD1 TYR A 33 0.636 -10.640 -0.102 1.00 0.00 C ATOM 570 CD2 TYR A 33 0.031 -8.347 0.446 1.00 0.00 C ATOM 571 CE1 TYR A 33 0.375 -11.025 1.224 1.00 0.00 C ATOM 572 CE2 TYR A 33 -0.237 -8.736 1.770 1.00 0.00 C ATOM 573 CZ TYR A 33 -0.063 -10.074 2.159 1.00 0.00 C ATOM 574 OH TYR A 33 -0.317 -10.451 3.447 1.00 0.00 O ATOM 0 H TYR A 33 -0.110 -8.828 -4.892 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.782 -10.294 -2.505 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.676 -9.323 -2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.833 -7.810 -1.985 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.968 -11.374 -0.822 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.097 -7.316 0.150 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.512 -12.053 1.524 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.577 -8.005 2.489 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.615 -11.384 3.462 1.00 0.00 H new ATOM 584 N LYS A 34 -2.581 -8.637 -3.725 1.00 0.00 N ATOM 585 CA LYS A 34 -3.801 -7.820 -3.827 1.00 0.00 C ATOM 586 C LYS A 34 -3.493 -6.333 -4.008 1.00 0.00 C ATOM 587 O LYS A 34 -3.337 -5.602 -3.032 1.00 0.00 O ATOM 588 CB LYS A 34 -4.666 -8.021 -2.582 1.00 0.00 C ATOM 589 CG LYS A 34 -5.331 -9.396 -2.619 1.00 0.00 C ATOM 590 CD LYS A 34 -6.514 -9.408 -1.650 1.00 0.00 C ATOM 591 CE LYS A 34 -7.773 -8.884 -2.353 1.00 0.00 C ATOM 592 NZ LYS A 34 -8.919 -8.826 -1.425 1.00 0.00 N ATOM 0 H LYS A 34 -2.584 -9.449 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.340 -8.152 -4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.053 -7.929 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.427 -7.242 -2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.671 -9.622 -3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.613 -10.168 -2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.686 -10.421 -1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.289 -8.790 -0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.579 -7.891 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.017 -9.530 -3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.803 -8.956 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.829 -9.580 -0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.934 -7.901 -0.949 1.00 0.00 H new ATOM 606 N PHE A 35 -3.437 -5.887 -5.262 1.00 0.00 N ATOM 607 CA PHE A 35 -3.196 -4.484 -5.579 1.00 0.00 C ATOM 608 C PHE A 35 -3.808 -4.149 -6.935 1.00 0.00 C ATOM 609 O PHE A 35 -3.790 -4.975 -7.847 1.00 0.00 O ATOM 610 CB PHE A 35 -1.691 -4.199 -5.574 1.00 0.00 C ATOM 611 CG PHE A 35 -1.175 -3.811 -4.206 1.00 0.00 C ATOM 612 CD1 PHE A 35 -1.402 -2.512 -3.717 1.00 0.00 C ATOM 613 CD2 PHE A 35 -0.490 -4.747 -3.415 1.00 0.00 C ATOM 614 CE1 PHE A 35 -0.945 -2.153 -2.439 1.00 0.00 C ATOM 615 CE2 PHE A 35 -0.040 -4.389 -2.134 1.00 0.00 C ATOM 616 CZ PHE A 35 -0.265 -3.091 -1.646 1.00 0.00 C ATOM 0 H PHE A 35 -3.557 -6.485 -6.080 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.666 -3.855 -4.823 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.157 -5.083 -5.922 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.475 -3.397 -6.280 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.928 -1.791 -4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.309 -5.743 -3.792 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.117 -1.154 -2.066 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.480 -5.112 -1.523 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.085 -2.815 -0.662 1.00 0.00 H new ATOM 626 N ASN A 36 -4.351 -2.931 -7.055 1.00 0.00 N ATOM 627 CA ASN A 36 -4.975 -2.465 -8.282 1.00 0.00 C ATOM 628 C ASN A 36 -3.981 -1.574 -9.043 1.00 0.00 C ATOM 629 O ASN A 36 -2.809 -1.929 -9.164 1.00 0.00 O ATOM 630 CB ASN A 36 -6.269 -1.717 -7.922 1.00 0.00 C ATOM 631 CG ASN A 36 -7.174 -1.553 -9.139 1.00 0.00 C ATOM 632 OD1 ASN A 36 -7.330 -0.447 -9.652 1.00 0.00 O ATOM 633 ND2 ASN A 36 -7.768 -2.653 -9.599 1.00 0.00 N ATOM 0 H ASN A 36 -4.366 -2.247 -6.299 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.237 -3.298 -8.934 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.801 -2.262 -7.142 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.023 -0.736 -7.515 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.383 -2.599 -10.411 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.608 -3.549 -9.139 1.00 0.00 H new ATOM 640 N ASN A 37 -4.440 -0.421 -9.553 1.00 0.00 N ATOM 641 CA ASN A 37 -3.584 0.492 -10.297 1.00 0.00 C ATOM 642 C ASN A 37 -2.758 1.338 -9.327 1.00 0.00 C ATOM 643 O ASN A 37 -2.925 2.560 -9.263 1.00 0.00 O ATOM 644 CB ASN A 37 -4.447 1.378 -11.204 1.00 0.00 C ATOM 645 CG ASN A 37 -4.987 0.587 -12.392 1.00 0.00 C ATOM 646 OD1 ASN A 37 -4.361 0.548 -13.447 1.00 0.00 O ATOM 647 ND2 ASN A 37 -6.149 -0.044 -12.221 1.00 0.00 N ATOM 0 H ASN A 37 -5.405 -0.105 -9.459 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.895 -0.076 -10.922 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.277 1.791 -10.631 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.856 2.221 -11.563 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.552 -0.587 -12.985 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.635 0.016 -11.326 1.00 0.00 H new ATOM 654 N ARG A 38 -1.864 0.683 -8.575 1.00 0.00 N ATOM 655 CA ARG A 38 -0.981 1.358 -7.629 1.00 0.00 C ATOM 656 C ARG A 38 0.460 1.252 -8.135 1.00 0.00 C ATOM 657 O ARG A 38 0.739 0.482 -9.054 1.00 0.00 O ATOM 658 CB ARG A 38 -1.120 0.718 -6.241 1.00 0.00 C ATOM 659 CG ARG A 38 -2.565 0.830 -5.729 1.00 0.00 C ATOM 660 CD ARG A 38 -2.943 2.297 -5.500 1.00 0.00 C ATOM 661 NE ARG A 38 -3.721 2.829 -6.630 1.00 0.00 N ATOM 662 CZ ARG A 38 -5.036 3.119 -6.567 1.00 0.00 C ATOM 663 NH1 ARG A 38 -5.775 2.739 -5.517 1.00 0.00 N ATOM 664 NH2 ARG A 38 -5.610 3.796 -7.568 1.00 0.00 N ATOM 0 H ARG A 38 -1.736 -0.328 -8.609 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.253 2.410 -7.547 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.827 -0.331 -6.288 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.443 1.207 -5.541 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.248 0.381 -6.450 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.671 0.272 -4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.523 2.387 -4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.039 2.891 -5.365 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.237 2.988 -7.513 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.344 2.223 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.769 2.966 -5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.053 4.089 -8.371 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.604 4.019 -7.528 1.00 0.00 H new ATOM 678 N THR A 39 1.371 2.031 -7.535 1.00 0.00 N ATOM 679 CA THR A 39 2.774 2.044 -7.938 1.00 0.00 C ATOM 680 C THR A 39 3.663 2.061 -6.695 1.00 0.00 C ATOM 681 O THR A 39 3.224 2.478 -5.627 1.00 0.00 O ATOM 682 CB THR A 39 3.029 3.283 -8.813 1.00 0.00 C ATOM 683 OG1 THR A 39 2.005 3.396 -9.779 1.00 0.00 O ATOM 684 CG2 THR A 39 4.379 3.159 -9.527 1.00 0.00 C ATOM 0 H THR A 39 1.154 2.663 -6.764 1.00 0.00 H new ATOM 0 HA THR A 39 3.011 1.150 -8.514 1.00 0.00 H new ATOM 0 HB THR A 39 3.040 4.167 -8.176 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.166 4.186 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 39 4.547 4.042 -10.143 1.00 0.00 H new ATOM 0 HG22 THR A 39 5.175 3.075 -8.787 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.376 2.271 -10.159 1.00 0.00 H new ATOM 692 N SER A 40 4.915 1.606 -6.843 1.00 0.00 N ATOM 693 CA SER A 40 5.878 1.571 -5.745 1.00 0.00 C ATOM 694 C SER A 40 5.925 2.926 -5.032 1.00 0.00 C ATOM 695 O SER A 40 5.961 2.980 -3.806 1.00 0.00 O ATOM 696 CB SER A 40 7.255 1.207 -6.301 1.00 0.00 C ATOM 697 OG SER A 40 7.566 2.053 -7.390 1.00 0.00 O ATOM 0 H SER A 40 5.283 1.254 -7.727 1.00 0.00 H new ATOM 0 HA SER A 40 5.573 0.820 -5.017 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.011 1.307 -5.522 1.00 0.00 H new ATOM 0 HB3 SER A 40 7.265 0.165 -6.622 1.00 0.00 H new ATOM 0 HG SER A 40 8.450 1.819 -7.744 1.00 0.00 H new ATOM 703 N VAL A 41 5.925 4.016 -5.810 1.00 0.00 N ATOM 704 CA VAL A 41 5.964 5.365 -5.263 1.00 0.00 C ATOM 705 C VAL A 41 4.764 5.592 -4.342 1.00 0.00 C ATOM 706 O VAL A 41 4.922 6.093 -3.230 1.00 0.00 O ATOM 707 CB VAL A 41 5.967 6.380 -6.419 1.00 0.00 C ATOM 708 CG1 VAL A 41 5.968 7.806 -5.857 1.00 0.00 C ATOM 709 CG2 VAL A 41 7.218 6.178 -7.283 1.00 0.00 C ATOM 0 H VAL A 41 5.898 3.981 -6.829 1.00 0.00 H new ATOM 0 HA VAL A 41 6.872 5.498 -4.674 1.00 0.00 H new ATOM 0 HB VAL A 41 5.075 6.228 -7.027 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.970 8.521 -6.680 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.077 7.957 -5.247 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.857 7.955 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.216 6.899 -8.100 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.109 6.324 -6.673 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.219 5.167 -7.691 1.00 0.00 H new ATOM 719 N MET A 42 3.564 5.220 -4.806 1.00 0.00 N ATOM 720 CA MET A 42 2.346 5.395 -4.028 1.00 0.00 C ATOM 721 C MET A 42 2.416 4.544 -2.760 1.00 0.00 C ATOM 722 O MET A 42 2.060 5.014 -1.683 1.00 0.00 O ATOM 723 CB MET A 42 1.125 5.005 -4.875 1.00 0.00 C ATOM 724 CG MET A 42 1.025 5.905 -6.114 1.00 0.00 C ATOM 725 SD MET A 42 0.721 7.650 -5.733 1.00 0.00 S ATOM 726 CE MET A 42 0.659 8.303 -7.420 1.00 0.00 C ATOM 0 H MET A 42 3.418 4.795 -5.721 1.00 0.00 H new ATOM 0 HA MET A 42 2.247 6.442 -3.740 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.205 3.962 -5.181 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.217 5.094 -4.279 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.950 5.824 -6.685 1.00 0.00 H new ATOM 0 HG3 MET A 42 0.222 5.538 -6.754 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.478 9.377 -7.388 1.00 0.00 H new ATOM 0 HE2 MET A 42 1.608 8.110 -7.920 1.00 0.00 H new ATOM 0 HE3 MET A 42 -0.146 7.815 -7.970 1.00 0.00 H new ATOM 736 N LEU A 43 2.880 3.294 -2.889 1.00 0.00 N ATOM 737 CA LEU A 43 3.006 2.394 -1.748 1.00 0.00 C ATOM 738 C LEU A 43 3.907 3.033 -0.690 1.00 0.00 C ATOM 739 O LEU A 43 3.556 3.067 0.487 1.00 0.00 O ATOM 740 CB LEU A 43 3.591 1.046 -2.208 1.00 0.00 C ATOM 741 CG LEU A 43 2.466 0.037 -2.485 1.00 0.00 C ATOM 742 CD1 LEU A 43 1.759 0.376 -3.800 1.00 0.00 C ATOM 743 CD2 LEU A 43 3.056 -1.371 -2.581 1.00 0.00 C ATOM 0 H LEU A 43 3.174 2.887 -3.777 1.00 0.00 H new ATOM 0 HA LEU A 43 2.022 2.216 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.188 1.190 -3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.260 0.653 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 43 1.744 0.084 -1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.964 -0.347 -3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.331 1.376 -3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.477 0.341 -4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.258 -2.087 -2.777 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.783 -1.406 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.548 -1.624 -1.642 1.00 0.00 H new ATOM 755 N LYS A 44 5.072 3.536 -1.118 1.00 0.00 N ATOM 756 CA LYS A 44 6.030 4.165 -0.221 1.00 0.00 C ATOM 757 C LYS A 44 5.400 5.373 0.470 1.00 0.00 C ATOM 758 O LYS A 44 5.398 5.454 1.697 1.00 0.00 O ATOM 759 CB LYS A 44 7.263 4.599 -1.023 1.00 0.00 C ATOM 760 CG LYS A 44 8.096 3.371 -1.403 1.00 0.00 C ATOM 761 CD LYS A 44 9.050 3.716 -2.558 1.00 0.00 C ATOM 762 CE LYS A 44 9.975 4.878 -2.170 1.00 0.00 C ATOM 763 NZ LYS A 44 10.739 4.577 -0.944 1.00 0.00 N ATOM 0 H LYS A 44 5.369 3.515 -2.093 1.00 0.00 H new ATOM 0 HA LYS A 44 6.327 3.449 0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.954 5.132 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.866 5.290 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.667 3.028 -0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.439 2.553 -1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.646 2.841 -2.817 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.474 3.983 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.665 5.084 -2.988 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.383 5.780 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.482 5.293 -0.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.099 4.589 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.175 3.637 -1.029 1.00 0.00 H new ATOM 777 N ASP A 45 4.877 6.313 -0.326 1.00 0.00 N ATOM 778 CA ASP A 45 4.278 7.536 0.194 1.00 0.00 C ATOM 779 C ASP A 45 3.193 7.216 1.221 1.00 0.00 C ATOM 780 O ASP A 45 3.229 7.722 2.340 1.00 0.00 O ATOM 781 CB ASP A 45 3.693 8.337 -0.971 1.00 0.00 C ATOM 782 CG ASP A 45 2.924 9.550 -0.461 1.00 0.00 C ATOM 783 OD1 ASP A 45 3.601 10.529 -0.077 1.00 0.00 O ATOM 784 OD2 ASP A 45 1.677 9.472 -0.461 1.00 0.00 O ATOM 0 H ASP A 45 4.860 6.243 -1.343 1.00 0.00 H new ATOM 0 HA ASP A 45 5.045 8.126 0.696 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.495 8.662 -1.634 1.00 0.00 H new ATOM 0 HB3 ASP A 45 3.031 7.702 -1.559 1.00 0.00 H new ATOM 789 N ARG A 46 2.225 6.382 0.836 1.00 0.00 N ATOM 790 CA ARG A 46 1.121 6.027 1.712 1.00 0.00 C ATOM 791 C ARG A 46 1.644 5.374 2.989 1.00 0.00 C ATOM 792 O ARG A 46 1.263 5.773 4.084 1.00 0.00 O ATOM 793 CB ARG A 46 0.163 5.085 0.972 1.00 0.00 C ATOM 794 CG ARG A 46 -0.526 5.827 -0.184 1.00 0.00 C ATOM 795 CD ARG A 46 -1.713 6.647 0.334 1.00 0.00 C ATOM 796 NE ARG A 46 -2.804 5.778 0.798 1.00 0.00 N ATOM 797 CZ ARG A 46 -3.946 6.256 1.322 1.00 0.00 C ATOM 798 NH1 ARG A 46 -4.133 7.579 1.430 1.00 0.00 N ATOM 799 NH2 ARG A 46 -4.897 5.414 1.736 1.00 0.00 N ATOM 0 H ARG A 46 2.189 5.941 -0.083 1.00 0.00 H new ATOM 0 HA ARG A 46 0.580 6.930 1.994 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.712 4.226 0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.586 4.700 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.189 6.484 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.870 5.110 -0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.385 7.289 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.078 7.301 -0.458 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.689 4.768 0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.408 8.224 1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.000 7.941 1.828 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.757 4.407 1.655 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.763 5.778 2.133 1.00 0.00 H new ATOM 813 N TRP A 47 2.513 4.366 2.851 1.00 0.00 N ATOM 814 CA TRP A 47 3.046 3.651 4.003 1.00 0.00 C ATOM 815 C TRP A 47 3.795 4.599 4.940 1.00 0.00 C ATOM 816 O TRP A 47 3.775 4.401 6.151 1.00 0.00 O ATOM 817 CB TRP A 47 3.972 2.530 3.536 1.00 0.00 C ATOM 818 CG TRP A 47 4.539 1.694 4.647 1.00 0.00 C ATOM 819 CD1 TRP A 47 5.840 1.420 4.826 1.00 0.00 C ATOM 820 CD2 TRP A 47 3.850 1.019 5.752 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.032 0.635 5.935 1.00 0.00 N ATOM 822 CE2 TRP A 47 4.833 0.355 6.554 1.00 0.00 C ATOM 823 CE3 TRP A 47 2.502 0.895 6.170 1.00 0.00 C ATOM 824 CZ2 TRP A 47 4.501 -0.383 7.693 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.165 0.152 7.323 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.162 -0.485 8.080 1.00 0.00 C ATOM 0 H TRP A 47 2.858 4.032 1.951 1.00 0.00 H new ATOM 0 HA TRP A 47 2.211 3.220 4.556 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.423 1.882 2.853 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.794 2.966 2.969 1.00 0.00 H new ATOM 0 HD1 TRP A 47 6.632 1.771 4.182 1.00 0.00 H new ATOM 0 HE1 TRP A 47 6.941 0.303 6.258 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.721 1.375 5.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.273 -0.871 8.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.131 0.073 7.625 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.894 -1.052 8.959 1.00 0.00 H new ATOM 837 N ARG A 48 4.460 5.620 4.383 1.00 0.00 N ATOM 838 CA ARG A 48 5.226 6.571 5.178 1.00 0.00 C ATOM 839 C ARG A 48 4.387 7.095 6.347 1.00 0.00 C ATOM 840 O ARG A 48 4.854 7.105 7.488 1.00 0.00 O ATOM 841 CB ARG A 48 5.690 7.726 4.282 1.00 0.00 C ATOM 842 CG ARG A 48 6.785 8.528 4.989 1.00 0.00 C ATOM 843 CD ARG A 48 7.275 9.647 4.065 1.00 0.00 C ATOM 844 NE ARG A 48 8.356 10.420 4.694 1.00 0.00 N ATOM 845 CZ ARG A 48 9.636 10.005 4.738 1.00 0.00 C ATOM 846 NH1 ARG A 48 9.979 8.812 4.232 1.00 0.00 N ATOM 847 NH2 ARG A 48 10.572 10.786 5.292 1.00 0.00 N ATOM 0 H ARG A 48 4.479 5.803 3.380 1.00 0.00 H new ATOM 0 HA ARG A 48 6.100 6.069 5.593 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.066 7.335 3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.847 8.375 4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 48 6.400 8.951 5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 48 7.614 7.874 5.257 1.00 0.00 H new ATOM 0 HD2 ARG A 48 7.629 9.219 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 48 6.445 10.310 3.820 1.00 0.00 H new ATOM 0 HE ARG A 48 8.124 11.318 5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 48 9.269 8.213 3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.950 8.503 4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 48 10.315 11.694 5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 48 11.542 10.473 5.326 1.00 0.00 H new ATOM 861 N THR A 49 3.151 7.531 6.066 1.00 0.00 N ATOM 862 CA THR A 49 2.274 8.066 7.099 1.00 0.00 C ATOM 863 C THR A 49 1.459 6.935 7.742 1.00 0.00 C ATOM 864 O THR A 49 1.284 6.922 8.952 1.00 0.00 O ATOM 865 CB THR A 49 1.380 9.175 6.500 1.00 0.00 C ATOM 866 OG1 THR A 49 1.015 10.083 7.518 1.00 0.00 O ATOM 867 CG2 THR A 49 0.115 8.593 5.861 1.00 0.00 C ATOM 0 H THR A 49 2.743 7.521 5.131 1.00 0.00 H new ATOM 0 HA THR A 49 2.868 8.518 7.893 1.00 0.00 H new ATOM 0 HB THR A 49 1.948 9.686 5.723 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.661 9.588 8.286 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.490 9.401 5.450 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.394 7.906 5.062 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.460 8.057 6.616 1.00 0.00 H new ATOM 875 N MET A 50 0.968 5.984 6.933 1.00 0.00 N ATOM 876 CA MET A 50 0.154 4.875 7.432 1.00 0.00 C ATOM 877 C MET A 50 0.914 4.070 8.497 1.00 0.00 C ATOM 878 O MET A 50 0.291 3.416 9.333 1.00 0.00 O ATOM 879 CB MET A 50 -0.242 3.981 6.251 1.00 0.00 C ATOM 880 CG MET A 50 -1.464 3.131 6.613 1.00 0.00 C ATOM 881 SD MET A 50 -1.818 1.806 5.425 1.00 0.00 S ATOM 882 CE MET A 50 -1.980 2.790 3.914 1.00 0.00 C ATOM 0 H MET A 50 1.124 5.965 5.925 1.00 0.00 H new ATOM 0 HA MET A 50 -0.744 5.271 7.906 1.00 0.00 H new ATOM 0 HB2 MET A 50 -0.464 4.596 5.379 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.592 3.334 5.980 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.309 2.690 7.598 1.00 0.00 H new ATOM 0 HG3 MET A 50 -2.336 3.780 6.688 1.00 0.00 H new ATOM 0 HE1 MET A 50 -2.372 2.164 3.112 1.00 0.00 H new ATOM 0 HE2 MET A 50 -2.662 3.621 4.092 1.00 0.00 H new ATOM 0 HE3 MET A 50 -1.003 3.178 3.626 1.00 0.00 H new ATOM 892 N LYS A 51 2.257 4.119 8.462 1.00 0.00 N ATOM 893 CA LYS A 51 3.101 3.404 9.415 1.00 0.00 C ATOM 894 C LYS A 51 2.600 3.606 10.853 1.00 0.00 C ATOM 895 O LYS A 51 2.552 2.649 11.624 1.00 0.00 O ATOM 896 CB LYS A 51 4.550 3.893 9.266 1.00 0.00 C ATOM 897 CG LYS A 51 5.468 3.130 10.231 1.00 0.00 C ATOM 898 CD LYS A 51 6.917 3.624 10.080 1.00 0.00 C ATOM 899 CE LYS A 51 7.748 2.610 9.282 1.00 0.00 C ATOM 900 NZ LYS A 51 7.333 2.560 7.870 1.00 0.00 N ATOM 0 H LYS A 51 2.780 4.656 7.771 1.00 0.00 H new ATOM 0 HA LYS A 51 3.057 2.336 9.203 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.887 3.747 8.240 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.604 4.962 9.470 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.131 3.275 11.257 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.416 2.061 10.026 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.928 4.590 9.575 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.361 3.774 11.064 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.803 2.876 9.342 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.642 1.621 9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.027 2.011 7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.400 2.107 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.279 3.526 7.490 1.00 0.00 H new ATOM 914 N LYS A 52 2.230 4.848 11.214 1.00 0.00 N ATOM 915 CA LYS A 52 1.744 5.144 12.561 1.00 0.00 C ATOM 916 C LYS A 52 0.683 6.254 12.526 1.00 0.00 C ATOM 917 O LYS A 52 0.404 6.866 13.554 1.00 0.00 O ATOM 918 CB LYS A 52 2.937 5.515 13.479 1.00 0.00 C ATOM 919 CG LYS A 52 3.433 6.962 13.246 1.00 0.00 C ATOM 920 CD LYS A 52 4.292 7.059 11.978 1.00 0.00 C ATOM 921 CE LYS A 52 3.748 8.176 11.080 1.00 0.00 C ATOM 922 NZ LYS A 52 4.622 8.404 9.918 1.00 0.00 N ATOM 0 H LYS A 52 2.260 5.655 10.591 1.00 0.00 H new ATOM 0 HA LYS A 52 1.264 4.256 12.972 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.640 5.399 14.521 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.758 4.820 13.303 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.578 7.633 13.161 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.013 7.293 14.107 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.330 7.263 12.243 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.280 6.109 11.444 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.746 7.915 10.738 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.658 9.097 11.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.437 9.349 9.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.617 8.341 10.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.430 7.684 9.193 1.00 0.00 H new ATOM 936 N LEU A 53 0.104 6.496 11.335 1.00 0.00 N ATOM 937 CA LEU A 53 -0.903 7.536 11.111 1.00 0.00 C ATOM 938 C LEU A 53 -0.203 8.871 10.853 1.00 0.00 C ATOM 939 O LEU A 53 -0.375 9.376 9.722 1.00 0.00 O ATOM 940 CB LEU A 53 -1.875 7.639 12.300 1.00 0.00 C ATOM 941 CG LEU A 53 -3.185 8.301 11.847 1.00 0.00 C ATOM 942 CD1 LEU A 53 -4.094 7.262 11.182 1.00 0.00 C ATOM 943 CD2 LEU A 53 -3.902 8.895 13.062 1.00 0.00 C ATOM 944 OXT LEU A 53 0.699 9.198 11.657 1.00 0.00 O ATOM 0 H LEU A 53 0.329 5.965 10.494 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.497 7.270 10.236 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.079 6.646 12.702 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.422 8.221 13.103 1.00 0.00 H new ATOM 0 HG LEU A 53 -2.956 9.090 11.131 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -5.021 7.740 10.864 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.588 6.838 10.315 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -4.321 6.468 11.894 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.832 9.365 12.742 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.123 8.103 13.777 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.262 9.641 13.533 1.00 0.00 H new TER 956 LEU A 53