USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot 86:sc= 1.59 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 7 THR OG1 : rot 49:sc= 0.918 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 144:sc= -0.192 (180deg=-0.849) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 161:sc= -4.55! (180deg=-5.7!) USER MOD Single : A 23 ASN : amide:sc= -15.8! C(o=-16!,f=-23!) USER MOD Single : A 24 GLN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.307 K(o=-0.31,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.237 2.806 12.658 1.00 0.00 N ATOM 2 CA PRO A 1 -13.494 3.392 11.563 1.00 0.00 C ATOM 3 C PRO A 1 -13.822 2.656 10.272 1.00 0.00 C ATOM 4 O PRO A 1 -14.143 1.470 10.295 1.00 0.00 O ATOM 5 CB PRO A 1 -12.026 3.206 11.942 1.00 0.00 C ATOM 6 CG PRO A 1 -12.051 1.925 12.774 1.00 0.00 C ATOM 7 CD PRO A 1 -13.371 2.043 13.532 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.970 2.201 12.289 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.699 3.543 13.191 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.735 4.442 11.400 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.391 3.104 11.062 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.645 4.052 12.514 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.023 1.034 12.147 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.199 1.865 13.451 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -13.792 1.061 13.746 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.233 2.546 14.489 1.00 0.00 H new ATOM 15 N PRO A 2 -13.742 3.364 9.143 1.00 0.00 N ATOM 16 CA PRO A 2 -14.016 2.833 7.825 1.00 0.00 C ATOM 17 C PRO A 2 -12.888 1.901 7.405 1.00 0.00 C ATOM 18 O PRO A 2 -12.107 1.453 8.241 1.00 0.00 O ATOM 19 CB PRO A 2 -14.083 4.057 6.915 1.00 0.00 C ATOM 20 CG PRO A 2 -13.130 5.038 7.596 1.00 0.00 C ATOM 21 CD PRO A 2 -13.367 4.760 9.079 1.00 0.00 C ATOM 0 HA PRO A 2 -14.939 2.254 7.785 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.765 3.823 5.899 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.095 4.456 6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.093 4.859 7.311 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.359 6.072 7.336 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.469 4.955 9.665 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.154 5.399 9.479 1.00 0.00 H new ATOM 29 N LEU A 3 -12.806 1.610 6.105 1.00 0.00 N ATOM 30 CA LEU A 3 -11.777 0.733 5.581 1.00 0.00 C ATOM 31 C LEU A 3 -11.575 1.004 4.097 1.00 0.00 C ATOM 32 O LEU A 3 -12.531 0.982 3.324 1.00 0.00 O ATOM 33 CB LEU A 3 -12.179 -0.720 5.816 1.00 0.00 C ATOM 34 CG LEU A 3 -11.217 -1.640 5.071 1.00 0.00 C ATOM 35 CD1 LEU A 3 -10.957 -2.889 5.909 1.00 0.00 C ATOM 36 CD2 LEU A 3 -11.831 -2.043 3.733 1.00 0.00 C ATOM 0 H LEU A 3 -13.446 1.975 5.400 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.835 0.923 6.096 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.162 -0.945 6.882 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.199 -0.887 5.471 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.277 -1.118 4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.270 -3.547 5.378 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.518 -2.601 6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.897 -3.412 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.144 -2.700 3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.772 -2.566 3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.017 -1.151 3.135 1.00 0.00 H new ATOM 48 N SER A 4 -10.326 1.258 3.699 1.00 0.00 N ATOM 49 CA SER A 4 -10.007 1.529 2.312 1.00 0.00 C ATOM 50 C SER A 4 -10.882 2.660 1.792 1.00 0.00 C ATOM 51 O SER A 4 -12.073 2.468 1.555 1.00 0.00 O ATOM 52 CB SER A 4 -10.212 0.262 1.487 1.00 0.00 C ATOM 53 OG SER A 4 -9.141 0.112 0.583 1.00 0.00 O ATOM 0 H SER A 4 -9.523 1.280 4.327 1.00 0.00 H new ATOM 0 HA SER A 4 -8.965 1.836 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.272 -0.606 2.143 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.155 0.317 0.944 1.00 0.00 H new ATOM 0 HG SER A 4 -8.403 -0.358 1.025 1.00 0.00 H new ATOM 59 N GLN A 5 -10.289 3.842 1.613 1.00 0.00 N ATOM 60 CA GLN A 5 -11.016 4.996 1.122 1.00 0.00 C ATOM 61 C GLN A 5 -10.038 6.054 0.632 1.00 0.00 C ATOM 62 O GLN A 5 -9.738 6.121 -0.558 1.00 0.00 O ATOM 63 CB GLN A 5 -11.899 5.550 2.236 1.00 0.00 C ATOM 64 CG GLN A 5 -13.064 6.324 1.626 1.00 0.00 C ATOM 65 CD GLN A 5 -13.924 6.955 2.712 1.00 0.00 C ATOM 66 OE1 GLN A 5 -13.467 7.146 3.836 1.00 0.00 O ATOM 67 NE2 GLN A 5 -15.175 7.277 2.373 1.00 0.00 N ATOM 0 H GLN A 5 -9.303 4.017 1.804 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.650 4.702 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -12.275 4.736 2.856 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.316 6.202 2.886 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.683 7.100 0.962 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.672 5.654 1.018 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.509 7.099 1.426 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -15.797 7.701 3.061 1.00 0.00 H new ATOM 76 N GLU A 6 -9.539 6.881 1.553 1.00 0.00 N ATOM 77 CA GLU A 6 -8.598 7.927 1.208 1.00 0.00 C ATOM 78 C GLU A 6 -7.355 7.817 2.081 1.00 0.00 C ATOM 79 O GLU A 6 -6.837 8.823 2.559 1.00 0.00 O ATOM 80 CB GLU A 6 -9.264 9.289 1.387 1.00 0.00 C ATOM 81 CG GLU A 6 -9.548 9.525 2.867 1.00 0.00 C ATOM 82 CD GLU A 6 -8.999 10.871 3.318 1.00 0.00 C ATOM 83 OE1 GLU A 6 -7.764 10.949 3.497 1.00 0.00 O ATOM 84 OE2 GLU A 6 -9.824 11.797 3.475 1.00 0.00 O ATOM 0 H GLU A 6 -9.777 6.839 2.544 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.296 7.817 0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.617 10.076 1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.192 9.330 0.817 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.623 9.488 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.099 8.728 3.459 1.00 0.00 H new ATOM 91 N THR A 7 -6.876 6.588 2.287 1.00 0.00 N ATOM 92 CA THR A 7 -5.698 6.356 3.098 1.00 0.00 C ATOM 93 C THR A 7 -5.267 4.901 2.984 1.00 0.00 C ATOM 94 O THR A 7 -4.452 4.557 2.131 1.00 0.00 O ATOM 95 CB THR A 7 -6.002 6.718 4.549 1.00 0.00 C ATOM 96 OG1 THR A 7 -5.523 8.016 4.820 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.315 5.719 5.477 1.00 0.00 C ATOM 0 H THR A 7 -7.293 5.742 1.899 1.00 0.00 H new ATOM 0 HA THR A 7 -4.880 6.983 2.743 1.00 0.00 H new ATOM 0 HB THR A 7 -7.079 6.686 4.713 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.825 8.629 4.118 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.532 5.977 6.514 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.684 4.715 5.268 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.238 5.751 5.313 1.00 0.00 H new ATOM 105 N PHE A 8 -5.817 4.045 3.848 1.00 0.00 N ATOM 106 CA PHE A 8 -5.488 2.634 3.838 1.00 0.00 C ATOM 107 C PHE A 8 -5.626 2.081 2.427 1.00 0.00 C ATOM 108 O PHE A 8 -5.081 1.024 2.116 1.00 0.00 O ATOM 109 CB PHE A 8 -6.408 1.892 4.803 1.00 0.00 C ATOM 110 CG PHE A 8 -7.668 2.653 5.141 1.00 0.00 C ATOM 111 CD1 PHE A 8 -8.327 3.390 4.150 1.00 0.00 C ATOM 112 CD2 PHE A 8 -8.176 2.623 6.445 1.00 0.00 C ATOM 113 CE1 PHE A 8 -9.494 4.097 4.462 1.00 0.00 C ATOM 114 CE2 PHE A 8 -9.343 3.331 6.758 1.00 0.00 C ATOM 115 CZ PHE A 8 -10.002 4.068 5.767 1.00 0.00 C ATOM 0 H PHE A 8 -6.494 4.314 4.562 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.456 2.495 4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.680 0.931 4.367 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.863 1.682 5.723 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.935 3.413 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.668 2.054 7.210 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.003 4.665 3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.735 3.308 7.764 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.902 4.614 6.009 1.00 0.00 H new ATOM 125 N SER A 9 -6.358 2.798 1.572 1.00 0.00 N ATOM 126 CA SER A 9 -6.562 2.376 0.201 1.00 0.00 C ATOM 127 C SER A 9 -5.325 2.695 -0.627 1.00 0.00 C ATOM 128 O SER A 9 -5.081 2.061 -1.652 1.00 0.00 O ATOM 129 CB SER A 9 -7.791 3.079 -0.370 1.00 0.00 C ATOM 130 OG SER A 9 -8.193 2.433 -1.556 1.00 0.00 O ATOM 0 H SER A 9 -6.818 3.676 1.814 1.00 0.00 H new ATOM 0 HA SER A 9 -6.728 1.299 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.602 3.064 0.358 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.563 4.126 -0.573 1.00 0.00 H new ATOM 0 HG SER A 9 -8.983 2.883 -1.922 1.00 0.00 H new ATOM 136 N ASP A 10 -4.544 3.681 -0.180 1.00 0.00 N ATOM 137 CA ASP A 10 -3.338 4.078 -0.880 1.00 0.00 C ATOM 138 C ASP A 10 -2.327 2.941 -0.850 1.00 0.00 C ATOM 139 O ASP A 10 -1.456 2.859 -1.713 1.00 0.00 O ATOM 140 CB ASP A 10 -2.762 5.332 -0.229 1.00 0.00 C ATOM 141 CG ASP A 10 -1.895 6.106 -1.211 1.00 0.00 C ATOM 142 OD1 ASP A 10 -0.847 5.550 -1.603 1.00 0.00 O ATOM 143 OD2 ASP A 10 -2.297 7.239 -1.552 1.00 0.00 O ATOM 0 H ASP A 10 -4.733 4.216 0.668 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.573 4.301 -1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.573 5.968 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.171 5.054 0.644 1.00 0.00 H new ATOM 148 N LEU A 11 -2.444 2.061 0.148 1.00 0.00 N ATOM 149 CA LEU A 11 -1.542 0.936 0.286 1.00 0.00 C ATOM 150 C LEU A 11 -2.054 -0.240 -0.534 1.00 0.00 C ATOM 151 O LEU A 11 -1.868 -0.282 -1.748 1.00 0.00 O ATOM 152 CB LEU A 11 -1.423 0.557 1.759 1.00 0.00 C ATOM 153 CG LEU A 11 -2.542 1.228 2.549 1.00 0.00 C ATOM 154 CD1 LEU A 11 -2.846 2.594 1.940 1.00 0.00 C ATOM 155 CD2 LEU A 11 -3.795 0.358 2.497 1.00 0.00 C ATOM 0 H LEU A 11 -3.161 2.115 0.871 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.555 1.210 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.482 -0.525 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.453 0.866 2.148 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.230 1.353 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.646 3.074 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.952 3.216 1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.158 2.469 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.595 0.838 3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.108 0.232 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.579 -0.618 2.932 1.00 0.00 H new ATOM 167 N TRP A 12 -2.703 -1.198 0.133 1.00 0.00 N ATOM 168 CA TRP A 12 -3.238 -2.365 -0.539 1.00 0.00 C ATOM 169 C TRP A 12 -2.773 -2.387 -1.988 1.00 0.00 C ATOM 170 O TRP A 12 -2.502 -3.451 -2.540 1.00 0.00 O ATOM 171 CB TRP A 12 -4.761 -2.342 -0.460 1.00 0.00 C ATOM 172 CG TRP A 12 -5.318 -1.714 0.777 1.00 0.00 C ATOM 173 CD1 TRP A 12 -6.320 -0.808 0.809 1.00 0.00 C ATOM 174 CD2 TRP A 12 -4.926 -1.924 2.168 1.00 0.00 C ATOM 175 NE1 TRP A 12 -6.573 -0.446 2.116 1.00 0.00 N ATOM 176 CE2 TRP A 12 -5.740 -1.105 2.996 1.00 0.00 C ATOM 177 CE3 TRP A 12 -3.965 -2.722 2.814 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -5.609 -1.078 4.388 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -3.826 -2.703 4.209 1.00 0.00 C ATOM 180 CH2 TRP A 12 -4.644 -1.884 4.997 1.00 0.00 C ATOM 0 H TRP A 12 -2.866 -1.180 1.140 1.00 0.00 H new ATOM 0 HA TRP A 12 -2.875 -3.269 -0.050 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.147 -1.806 -1.327 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.129 -3.366 -0.528 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.842 -0.426 -0.056 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.287 0.226 2.397 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.323 -3.361 2.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.246 -0.442 4.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.081 -3.326 4.681 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.529 -1.875 6.071 1.00 0.00 H new ATOM 191 N LYS A 13 -2.681 -1.206 -2.605 1.00 0.00 N ATOM 192 CA LYS A 13 -2.250 -1.097 -3.984 1.00 0.00 C ATOM 193 C LYS A 13 -0.941 -1.849 -4.179 1.00 0.00 C ATOM 194 O LYS A 13 -0.497 -2.044 -5.308 1.00 0.00 O ATOM 195 CB LYS A 13 -2.087 0.375 -4.350 1.00 0.00 C ATOM 196 CG LYS A 13 -1.368 0.489 -5.691 1.00 0.00 C ATOM 197 CD LYS A 13 -1.951 1.654 -6.485 1.00 0.00 C ATOM 198 CE LYS A 13 -1.382 2.967 -5.956 1.00 0.00 C ATOM 199 NZ LYS A 13 -2.372 3.677 -5.131 1.00 0.00 N ATOM 0 HA LYS A 13 -3.000 -1.541 -4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.063 0.857 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.520 0.893 -3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.301 0.642 -5.531 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.476 -0.438 -6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.713 1.542 -7.543 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.038 1.657 -6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.487 2.768 -5.366 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.079 3.599 -6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.960 4.567 -4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.215 3.886 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.641 3.081 -4.322 1.00 0.00 H new ATOM 213 N LEU A 14 -0.323 -2.271 -3.073 1.00 0.00 N ATOM 214 CA LEU A 14 0.929 -2.998 -3.126 1.00 0.00 C ATOM 215 C LEU A 14 0.660 -4.473 -3.385 1.00 0.00 C ATOM 216 O LEU A 14 1.462 -5.150 -4.025 1.00 0.00 O ATOM 217 CB LEU A 14 1.683 -2.809 -1.812 1.00 0.00 C ATOM 218 CG LEU A 14 0.711 -2.951 -0.644 1.00 0.00 C ATOM 219 CD1 LEU A 14 0.050 -1.604 -0.365 1.00 0.00 C ATOM 220 CD2 LEU A 14 -0.359 -3.980 -0.995 1.00 0.00 C ATOM 0 H LEU A 14 -0.679 -2.116 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 14 1.542 -2.613 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.480 -3.548 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.155 -1.827 -1.789 1.00 0.00 H new ATOM 0 HG LEU A 14 1.254 -3.279 0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.644 -1.705 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.814 -0.869 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.493 -1.275 -1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.053 -4.082 -0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.902 -3.652 -1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.113 -4.942 -1.194 1.00 0.00 H new ATOM 232 N LEU A 15 -0.474 -4.971 -2.887 1.00 0.00 N ATOM 233 CA LEU A 15 -0.844 -6.361 -3.066 1.00 0.00 C ATOM 234 C LEU A 15 -1.567 -6.535 -4.394 1.00 0.00 C ATOM 235 O LEU A 15 -1.963 -7.644 -4.747 1.00 0.00 O ATOM 236 CB LEU A 15 -1.730 -6.805 -1.906 1.00 0.00 C ATOM 237 CG LEU A 15 -0.860 -7.113 -0.691 1.00 0.00 C ATOM 238 CD1 LEU A 15 -0.959 -8.599 -0.358 1.00 0.00 C ATOM 239 CD2 LEU A 15 0.591 -6.757 -1.001 1.00 0.00 C ATOM 0 H LEU A 15 -1.150 -4.422 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 15 0.052 -6.981 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.449 -6.022 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.303 -7.688 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.204 -6.526 0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.338 -8.820 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.995 -8.854 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.615 -9.186 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.213 -6.977 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.936 -7.344 -1.853 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.662 -5.696 -1.239 1.00 0.00 H new ATOM 251 N LYS A 16 -1.738 -5.436 -5.132 1.00 0.00 N ATOM 252 CA LYS A 16 -2.411 -5.475 -6.415 1.00 0.00 C ATOM 253 C LYS A 16 -1.398 -5.293 -7.537 1.00 0.00 C ATOM 254 O LYS A 16 -1.292 -6.137 -8.423 1.00 0.00 O ATOM 255 CB LYS A 16 -3.474 -4.381 -6.464 1.00 0.00 C ATOM 256 CG LYS A 16 -4.009 -4.129 -5.057 1.00 0.00 C ATOM 257 CD LYS A 16 -4.091 -5.451 -4.299 1.00 0.00 C ATOM 258 CE LYS A 16 -5.477 -5.594 -3.677 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.523 -5.594 -4.711 1.00 0.00 N ATOM 0 H LYS A 16 -1.415 -4.509 -4.855 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.896 -6.442 -6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.049 -3.464 -6.873 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.287 -4.678 -7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.357 -3.434 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.994 -3.666 -5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.896 -6.283 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.327 -5.486 -3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.528 -6.519 -3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.652 -4.776 -2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.284 -6.247 -4.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.910 -4.634 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.115 -5.901 -5.617 1.00 0.00 H new ATOM 273 N LYS A 17 -0.653 -4.186 -7.497 1.00 0.00 N ATOM 274 CA LYS A 17 0.345 -3.900 -8.508 1.00 0.00 C ATOM 275 C LYS A 17 1.597 -4.726 -8.248 1.00 0.00 C ATOM 276 O LYS A 17 2.493 -4.779 -9.087 1.00 0.00 O ATOM 277 CB LYS A 17 0.669 -2.409 -8.495 1.00 0.00 C ATOM 278 CG LYS A 17 1.660 -2.114 -7.373 1.00 0.00 C ATOM 279 CD LYS A 17 1.777 -0.605 -7.180 1.00 0.00 C ATOM 280 CE LYS A 17 1.210 0.110 -8.403 1.00 0.00 C ATOM 281 NZ LYS A 17 1.531 1.545 -8.372 1.00 0.00 N ATOM 0 H LYS A 17 -0.729 -3.476 -6.769 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.043 -4.166 -9.491 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.090 -2.109 -9.455 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.243 -1.829 -8.351 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.328 -2.585 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.635 -2.537 -7.614 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.237 -0.299 -6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.821 -0.326 -7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.616 -0.337 -9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.129 -0.024 -8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.134 2.008 -9.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.123 1.974 -7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.563 1.670 -8.363 1.00 0.00 H new ATOM 295 N TRP A 18 1.656 -5.373 -7.081 1.00 0.00 N ATOM 296 CA TRP A 18 2.797 -6.191 -6.723 1.00 0.00 C ATOM 297 C TRP A 18 3.934 -5.956 -7.707 1.00 0.00 C ATOM 298 O TRP A 18 5.078 -5.764 -7.303 1.00 0.00 O ATOM 299 CB TRP A 18 2.384 -7.660 -6.714 1.00 0.00 C ATOM 300 CG TRP A 18 1.652 -8.101 -5.487 1.00 0.00 C ATOM 301 CD1 TRP A 18 2.079 -7.927 -4.218 1.00 0.00 C ATOM 302 CD2 TRP A 18 0.367 -8.789 -5.385 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.154 -8.456 -3.342 1.00 0.00 N ATOM 304 CE2 TRP A 18 0.077 -9.002 -4.010 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.581 -9.255 -6.312 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -1.089 -9.641 -3.578 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.754 -9.897 -5.890 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.011 -10.092 -4.528 1.00 0.00 C ATOM 0 H TRP A 18 0.922 -5.340 -6.374 1.00 0.00 H new ATOM 0 HA TRP A 18 3.146 -5.918 -5.727 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.754 -7.851 -7.583 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.277 -8.274 -6.827 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.003 -7.447 -3.932 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.254 -8.445 -2.327 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.403 -9.116 -7.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -1.275 -9.785 -2.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.466 -10.245 -6.623 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.917 -10.588 -4.212 1.00 0.00 H new ATOM 319 N LYS A 19 3.615 -5.972 -9.003 1.00 0.00 N ATOM 320 CA LYS A 19 4.610 -5.761 -10.036 1.00 0.00 C ATOM 321 C LYS A 19 5.102 -4.321 -9.995 1.00 0.00 C ATOM 322 O LYS A 19 5.970 -3.937 -10.775 1.00 0.00 O ATOM 323 CB LYS A 19 4.005 -6.086 -11.398 1.00 0.00 C ATOM 324 CG LYS A 19 3.773 -7.591 -11.505 1.00 0.00 C ATOM 325 CD LYS A 19 4.581 -8.149 -12.673 1.00 0.00 C ATOM 326 CE LYS A 19 4.237 -9.622 -12.873 1.00 0.00 C ATOM 327 NZ LYS A 19 4.330 -9.998 -14.292 1.00 0.00 N ATOM 0 H LYS A 19 2.671 -6.130 -9.354 1.00 0.00 H new ATOM 0 HA LYS A 19 5.462 -6.419 -9.864 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.064 -5.552 -11.527 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.672 -5.752 -12.193 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.068 -8.082 -10.578 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.713 -7.797 -11.651 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.363 -7.587 -13.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.647 -8.037 -12.478 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.915 -10.240 -12.284 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.229 -9.816 -12.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.091 -11.004 -14.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.666 -9.422 -14.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.299 -9.833 -14.632 1.00 0.00 H new ATOM 341 N MET A 20 4.544 -3.524 -9.081 1.00 0.00 N ATOM 342 CA MET A 20 4.928 -2.133 -8.946 1.00 0.00 C ATOM 343 C MET A 20 5.087 -1.780 -7.474 1.00 0.00 C ATOM 344 O MET A 20 4.508 -2.434 -6.610 1.00 0.00 O ATOM 345 CB MET A 20 3.871 -1.249 -9.602 1.00 0.00 C ATOM 346 CG MET A 20 4.221 -1.044 -11.073 1.00 0.00 C ATOM 347 SD MET A 20 5.563 0.138 -11.352 1.00 0.00 S ATOM 348 CE MET A 20 6.975 -0.981 -11.176 1.00 0.00 C ATOM 0 H MET A 20 3.824 -3.827 -8.426 1.00 0.00 H new ATOM 0 HA MET A 20 5.883 -1.967 -9.443 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.888 -1.711 -9.512 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.819 -0.287 -9.092 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.500 -2.004 -11.507 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.332 -0.701 -11.603 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.855 -0.531 -11.636 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.169 -1.159 -10.118 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.753 -1.928 -11.668 1.00 0.00 H new ATOM 358 N ARG A 21 5.876 -0.740 -7.191 1.00 0.00 N ATOM 359 CA ARG A 21 6.109 -0.305 -5.829 1.00 0.00 C ATOM 360 C ARG A 21 6.644 -1.465 -5.001 1.00 0.00 C ATOM 361 O ARG A 21 6.596 -1.429 -3.774 1.00 0.00 O ATOM 362 CB ARG A 21 4.807 0.225 -5.236 1.00 0.00 C ATOM 363 CG ARG A 21 5.113 1.385 -4.293 1.00 0.00 C ATOM 364 CD ARG A 21 3.825 2.144 -3.985 1.00 0.00 C ATOM 365 NE ARG A 21 3.906 3.528 -4.453 1.00 0.00 N ATOM 366 CZ ARG A 21 3.061 4.483 -4.044 1.00 0.00 C ATOM 367 NH1 ARG A 21 2.089 4.189 -3.169 1.00 0.00 N ATOM 368 NH2 ARG A 21 3.186 5.734 -4.510 1.00 0.00 N ATOM 0 H ARG A 21 6.362 -0.187 -7.897 1.00 0.00 H new ATOM 0 HA ARG A 21 6.850 0.494 -5.820 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.140 0.556 -6.032 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.290 -0.569 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.556 1.010 -3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.842 2.055 -4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.982 1.644 -4.461 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.639 2.130 -2.911 1.00 0.00 H new ATOM 0 HE ARG A 21 4.637 3.776 -5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.993 3.237 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.446 4.917 -2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.925 5.959 -5.176 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.542 6.461 -4.198 1.00 0.00 H new ATOM 382 N ARG A 22 7.156 -2.497 -5.677 1.00 0.00 N ATOM 383 CA ARG A 22 7.696 -3.660 -5.004 1.00 0.00 C ATOM 384 C ARG A 22 9.172 -3.442 -4.701 1.00 0.00 C ATOM 385 O ARG A 22 10.028 -4.130 -5.252 1.00 0.00 O ATOM 386 CB ARG A 22 7.501 -4.892 -5.883 1.00 0.00 C ATOM 387 CG ARG A 22 7.331 -4.458 -7.336 1.00 0.00 C ATOM 388 CD ARG A 22 8.624 -3.815 -7.830 1.00 0.00 C ATOM 389 NE ARG A 22 8.467 -2.369 -7.984 1.00 0.00 N ATOM 390 CZ ARG A 22 9.476 -1.505 -7.808 1.00 0.00 C ATOM 391 NH1 ARG A 22 10.693 -1.957 -7.476 1.00 0.00 N ATOM 392 NH2 ARG A 22 9.268 -0.191 -7.962 1.00 0.00 N ATOM 0 H ARG A 22 7.204 -2.541 -6.695 1.00 0.00 H new ATOM 0 HA ARG A 22 7.171 -3.816 -4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.359 -5.558 -5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.625 -5.451 -5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.080 -5.318 -7.957 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.505 -3.752 -7.421 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.430 -4.024 -7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.912 -4.256 -8.784 1.00 0.00 H new ATOM 0 HE ARG A 22 7.549 -2.002 -8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.851 -2.958 -7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.462 -1.300 -7.342 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.341 0.153 -8.213 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.036 0.466 -7.828 1.00 0.00 H new ATOM 406 N ASN A 23 9.468 -2.482 -3.823 1.00 0.00 N ATOM 407 CA ASN A 23 10.836 -2.181 -3.453 1.00 0.00 C ATOM 408 C ASN A 23 11.129 -2.723 -2.061 1.00 0.00 C ATOM 409 O ASN A 23 11.341 -3.922 -1.891 1.00 0.00 O ATOM 410 CB ASN A 23 11.054 -0.671 -3.501 1.00 0.00 C ATOM 411 CG ASN A 23 12.427 -0.303 -2.957 1.00 0.00 C ATOM 412 OD1 ASN A 23 12.543 0.159 -1.824 1.00 0.00 O ATOM 413 ND2 ASN A 23 13.468 -0.511 -3.766 1.00 0.00 N ATOM 0 H ASN A 23 8.770 -1.902 -3.358 1.00 0.00 H new ATOM 0 HA ASN A 23 11.519 -2.658 -4.156 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.959 -0.318 -4.528 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.281 -0.169 -2.919 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.411 -0.284 -3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.320 -0.897 -4.699 1.00 0.00 H new ATOM 420 N GLN A 24 11.140 -1.836 -1.064 1.00 0.00 N ATOM 421 CA GLN A 24 11.406 -2.229 0.305 1.00 0.00 C ATOM 422 C GLN A 24 10.394 -1.577 1.237 1.00 0.00 C ATOM 423 O GLN A 24 9.353 -2.161 1.531 1.00 0.00 O ATOM 424 CB GLN A 24 12.828 -1.822 0.682 1.00 0.00 C ATOM 425 CG GLN A 24 13.720 -3.060 0.719 1.00 0.00 C ATOM 426 CD GLN A 24 13.848 -3.594 2.138 1.00 0.00 C ATOM 427 OE1 GLN A 24 14.912 -3.500 2.745 1.00 0.00 O ATOM 428 NE2 GLN A 24 12.758 -4.157 2.666 1.00 0.00 N ATOM 0 H GLN A 24 10.966 -0.839 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 24 11.313 -3.311 0.401 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.215 -1.103 -0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.831 -1.330 1.654 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.304 -3.832 0.072 1.00 0.00 H new ATOM 0 HG3 GLN A 24 14.707 -2.814 0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.897 -4.211 2.121 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.786 -4.533 3.614 1.00 0.00 H new ATOM 437 N PHE A 25 10.701 -0.363 1.700 1.00 0.00 N ATOM 438 CA PHE A 25 9.817 0.358 2.592 1.00 0.00 C ATOM 439 C PHE A 25 8.778 1.124 1.784 1.00 0.00 C ATOM 440 O PHE A 25 7.776 1.578 2.330 1.00 0.00 O ATOM 441 CB PHE A 25 10.637 1.310 3.459 1.00 0.00 C ATOM 442 CG PHE A 25 9.795 2.280 4.252 1.00 0.00 C ATOM 443 CD1 PHE A 25 9.042 3.257 3.590 1.00 0.00 C ATOM 444 CD2 PHE A 25 9.769 2.205 5.650 1.00 0.00 C ATOM 445 CE1 PHE A 25 8.263 4.158 4.325 1.00 0.00 C ATOM 446 CE2 PHE A 25 8.990 3.107 6.385 1.00 0.00 C ATOM 447 CZ PHE A 25 8.237 4.083 5.723 1.00 0.00 C ATOM 0 H PHE A 25 11.560 0.135 1.466 1.00 0.00 H new ATOM 0 HA PHE A 25 9.296 -0.346 3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.249 0.726 4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.320 1.871 2.822 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.062 3.315 2.512 1.00 0.00 H new ATOM 0 HD2 PHE A 25 10.350 1.452 6.161 1.00 0.00 H new ATOM 0 HE1 PHE A 25 7.682 4.911 3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.970 3.049 7.463 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.636 4.778 6.290 1.00 0.00 H new ATOM 457 N TRP A 26 9.020 1.265 0.479 1.00 0.00 N ATOM 458 CA TRP A 26 8.103 1.972 -0.393 1.00 0.00 C ATOM 459 C TRP A 26 6.734 1.309 -0.351 1.00 0.00 C ATOM 460 O TRP A 26 5.740 1.907 -0.758 1.00 0.00 O ATOM 461 CB TRP A 26 8.658 1.980 -1.814 1.00 0.00 C ATOM 462 CG TRP A 26 10.140 2.149 -1.911 1.00 0.00 C ATOM 463 CD1 TRP A 26 10.893 1.832 -2.986 1.00 0.00 C ATOM 464 CD2 TRP A 26 11.070 2.671 -0.913 1.00 0.00 C ATOM 465 NE1 TRP A 26 12.216 2.119 -2.724 1.00 0.00 N ATOM 466 CE2 TRP A 26 12.382 2.640 -1.457 1.00 0.00 C ATOM 467 CE3 TRP A 26 10.938 3.167 0.396 1.00 0.00 C ATOM 468 CZ2 TRP A 26 13.502 3.076 -0.744 1.00 0.00 C ATOM 469 CZ3 TRP A 26 12.055 3.607 1.121 1.00 0.00 C ATOM 470 CH2 TRP A 26 13.335 3.563 0.556 1.00 0.00 C ATOM 0 H TRP A 26 9.847 0.895 0.010 1.00 0.00 H new ATOM 0 HA TRP A 26 7.994 3.002 -0.054 1.00 0.00 H new ATOM 0 HB2 TRP A 26 8.381 1.045 -2.302 1.00 0.00 H new ATOM 0 HB3 TRP A 26 8.178 2.785 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.517 1.417 -3.909 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.978 1.965 -3.385 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.959 3.210 0.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 14.484 3.037 -1.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 11.926 3.983 2.125 1.00 0.00 H new ATOM 0 HH2 TRP A 26 14.190 3.904 1.122 1.00 0.00 H new ATOM 481 N VAL A 27 6.684 0.070 0.143 1.00 0.00 N ATOM 482 CA VAL A 27 5.440 -0.667 0.235 1.00 0.00 C ATOM 483 C VAL A 27 4.476 0.063 1.159 1.00 0.00 C ATOM 484 O VAL A 27 4.414 1.290 1.149 1.00 0.00 O ATOM 485 CB VAL A 27 5.722 -2.076 0.751 1.00 0.00 C ATOM 486 CG1 VAL A 27 5.984 -2.025 2.253 1.00 0.00 C ATOM 487 CG2 VAL A 27 4.515 -2.969 0.475 1.00 0.00 C ATOM 0 H VAL A 27 7.500 -0.439 0.485 1.00 0.00 H new ATOM 0 HA VAL A 27 4.982 -0.740 -0.751 1.00 0.00 H new ATOM 0 HB VAL A 27 6.598 -2.481 0.243 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.185 -3.031 2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.845 -1.387 2.451 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.109 -1.621 2.761 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.715 -3.975 0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.639 -2.564 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.327 -3.006 -0.598 1.00 0.00 H new ATOM 497 N LYS A 28 3.724 -0.695 1.960 1.00 0.00 N ATOM 498 CA LYS A 28 2.770 -0.116 2.884 1.00 0.00 C ATOM 499 C LYS A 28 3.412 0.055 4.253 1.00 0.00 C ATOM 500 O LYS A 28 2.767 -0.163 5.276 1.00 0.00 O ATOM 501 CB LYS A 28 1.539 -1.014 2.973 1.00 0.00 C ATOM 502 CG LYS A 28 0.494 -0.357 3.869 1.00 0.00 C ATOM 503 CD LYS A 28 -0.071 -1.392 4.837 1.00 0.00 C ATOM 504 CE LYS A 28 0.142 -0.918 6.272 1.00 0.00 C ATOM 505 NZ LYS A 28 0.246 -2.059 7.194 1.00 0.00 N ATOM 0 H LYS A 28 3.764 -1.714 1.981 1.00 0.00 H new ATOM 0 HA LYS A 28 2.463 0.866 2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.126 -1.183 1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.815 -1.989 3.373 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.942 0.468 4.423 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.307 0.064 3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.134 -1.542 4.646 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.419 -2.354 4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.049 -0.316 6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.686 -0.276 6.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.390 -1.710 8.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.630 -2.618 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.051 -2.656 6.918 1.00 0.00 H new ATOM 519 N VAL A 29 4.689 0.445 4.270 1.00 0.00 N ATOM 520 CA VAL A 29 5.412 0.643 5.510 1.00 0.00 C ATOM 521 C VAL A 29 5.455 2.126 5.850 1.00 0.00 C ATOM 522 O VAL A 29 6.389 2.588 6.501 1.00 0.00 O ATOM 523 CB VAL A 29 6.823 0.079 5.371 1.00 0.00 C ATOM 524 CG1 VAL A 29 7.554 0.199 6.705 1.00 0.00 C ATOM 525 CG2 VAL A 29 6.745 -1.390 4.964 1.00 0.00 C ATOM 0 H VAL A 29 5.238 0.628 3.430 1.00 0.00 H new ATOM 0 HA VAL A 29 4.904 0.119 6.320 1.00 0.00 H new ATOM 0 HB VAL A 29 7.365 0.640 4.609 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.562 -0.204 6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.610 1.248 6.996 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.013 -0.361 7.468 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.752 -1.794 4.864 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.203 -1.950 5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.224 -1.476 4.011 1.00 0.00 H new ATOM 535 N GLN A 30 4.440 2.871 5.407 1.00 0.00 N ATOM 536 CA GLN A 30 4.368 4.295 5.666 1.00 0.00 C ATOM 537 C GLN A 30 3.527 4.553 6.909 1.00 0.00 C ATOM 538 O GLN A 30 3.925 5.321 7.782 1.00 0.00 O ATOM 539 CB GLN A 30 3.771 5.002 4.453 1.00 0.00 C ATOM 540 CG GLN A 30 4.711 6.114 3.996 1.00 0.00 C ATOM 541 CD GLN A 30 4.768 6.187 2.477 1.00 0.00 C ATOM 542 OE1 GLN A 30 3.936 5.594 1.794 1.00 0.00 O ATOM 543 NE2 GLN A 30 5.753 6.917 1.950 1.00 0.00 N ATOM 0 H GLN A 30 3.658 2.502 4.866 1.00 0.00 H new ATOM 0 HA GLN A 30 5.370 4.687 5.843 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.615 4.289 3.644 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.795 5.417 4.705 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.373 7.069 4.398 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.710 5.937 4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.419 7.391 2.560 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.840 7.001 0.937 1.00 0.00 H new ATOM 552 N ARG A 31 2.361 3.908 6.986 1.00 0.00 N ATOM 553 CA ARG A 31 1.471 4.070 8.118 1.00 0.00 C ATOM 554 C ARG A 31 0.991 5.512 8.194 1.00 0.00 C ATOM 555 O ARG A 31 -0.135 5.814 7.804 1.00 0.00 O ATOM 556 CB ARG A 31 2.202 3.675 9.399 1.00 0.00 C ATOM 557 CG ARG A 31 1.466 2.518 10.068 1.00 0.00 C ATOM 558 CD ARG A 31 2.463 1.665 10.848 1.00 0.00 C ATOM 559 NE ARG A 31 2.713 2.230 12.174 1.00 0.00 N ATOM 560 CZ ARG A 31 1.788 2.243 13.143 1.00 0.00 C ATOM 561 NH1 ARG A 31 0.574 1.723 12.918 1.00 0.00 N ATOM 562 NH2 ARG A 31 2.077 2.777 14.338 1.00 0.00 N ATOM 0 H ARG A 31 2.018 3.268 6.270 1.00 0.00 H new ATOM 0 HA ARG A 31 0.601 3.424 7.997 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.227 3.384 9.170 1.00 0.00 H new ATOM 0 HB3 ARG A 31 2.256 4.527 10.077 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.696 2.901 10.738 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.961 1.911 9.317 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.078 0.650 10.948 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.400 1.598 10.295 1.00 0.00 H new ATOM 0 HE ARG A 31 3.630 2.631 12.369 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.354 1.317 12.009 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.130 1.733 13.656 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.001 3.173 14.509 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.373 2.787 15.076 1.00 0.00 H new ATOM 576 N GLY A 32 1.847 6.404 8.697 1.00 0.00 N ATOM 577 CA GLY A 32 1.501 7.806 8.819 1.00 0.00 C ATOM 578 C GLY A 32 1.768 8.294 10.236 1.00 0.00 C ATOM 579 O GLY A 32 0.843 8.676 10.949 1.00 0.00 O ATOM 0 H GLY A 32 2.785 6.171 9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.082 8.394 8.109 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.450 7.951 8.569 1.00 0.00 H new TER 583 GLY A 32