USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 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 34 THR OG1 : rot -17:sc= 1.3 USER MOD Set 1.2: A 41 LYS NZ :NH3+ -168:sc= 1.27 (180deg=1.08) USER MOD Set 2.1: A 30 THR OG1 : rot -65:sc= 1.25 USER MOD Set 2.2: A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 1.02 K(o=1,f=-1.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00586 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0.519 K(o=0.52,f=-5.4!) USER MOD Single : A 28 HIS : no HD1:sc= 1.04 K(o=1,f=-4.3!) USER MOD Single : A 29 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.38) USER MOD Single : A 31 LYS NZ :NH3+ 139:sc= 1.21 (180deg=0.789) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.161 11.528 -7.592 1.00 0.00 N ATOM 2 CA GLY A 1 -19.457 10.437 -8.303 1.00 0.00 C ATOM 3 C GLY A 1 -19.681 9.100 -7.635 1.00 0.00 C ATOM 4 O GLY A 1 -19.199 8.868 -6.526 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.985 12.430 -8.079 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.183 11.334 -7.583 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.811 11.588 -6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.805 10.391 -9.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.389 10.653 -8.336 1.00 0.00 H new ATOM 10 N SER A 2 -20.425 8.224 -8.291 1.00 0.00 N ATOM 11 CA SER A 2 -20.711 6.911 -7.735 1.00 0.00 C ATOM 12 C SER A 2 -20.363 5.796 -8.720 1.00 0.00 C ATOM 13 O SER A 2 -21.250 5.200 -9.336 1.00 0.00 O ATOM 14 CB SER A 2 -22.185 6.820 -7.342 1.00 0.00 C ATOM 15 OG SER A 2 -22.880 8.010 -7.684 1.00 0.00 O ATOM 0 H SER A 2 -20.841 8.397 -9.206 1.00 0.00 H new ATOM 0 HA SER A 2 -20.089 6.780 -6.849 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.646 5.969 -7.843 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.268 6.642 -6.270 1.00 0.00 H new ATOM 0 HG SER A 2 -23.821 7.926 -7.424 1.00 0.00 H new ATOM 21 N PRO A 3 -19.064 5.499 -8.898 1.00 0.00 N ATOM 22 CA PRO A 3 -18.639 4.367 -9.719 1.00 0.00 C ATOM 23 C PRO A 3 -19.016 3.047 -9.057 1.00 0.00 C ATOM 24 O PRO A 3 -19.653 2.190 -9.668 1.00 0.00 O ATOM 25 CB PRO A 3 -17.116 4.517 -9.806 1.00 0.00 C ATOM 26 CG PRO A 3 -16.737 5.358 -8.634 1.00 0.00 C ATOM 27 CD PRO A 3 -17.918 6.245 -8.341 1.00 0.00 C ATOM 0 HA PRO A 3 -19.115 4.360 -10.700 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -16.622 3.546 -9.770 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.820 4.990 -10.742 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -16.497 4.736 -7.772 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.851 5.953 -8.855 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -18.034 6.416 -7.271 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -17.811 7.223 -8.811 1.00 0.00 H new ATOM 35 N GLY A 4 -18.649 2.913 -7.792 1.00 0.00 N ATOM 36 CA GLY A 4 -18.933 1.708 -7.050 1.00 0.00 C ATOM 37 C GLY A 4 -17.678 1.130 -6.439 1.00 0.00 C ATOM 38 O GLY A 4 -16.619 1.759 -6.477 1.00 0.00 O ATOM 0 H GLY A 4 -18.153 3.629 -7.262 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.656 1.925 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.391 0.971 -7.710 1.00 0.00 H new ATOM 42 N ILE A 5 -17.791 -0.056 -5.876 1.00 0.00 N ATOM 43 CA ILE A 5 -16.654 -0.727 -5.268 1.00 0.00 C ATOM 44 C ILE A 5 -16.295 -1.969 -6.073 1.00 0.00 C ATOM 45 O ILE A 5 -16.389 -3.099 -5.590 1.00 0.00 O ATOM 46 CB ILE A 5 -16.935 -1.115 -3.799 1.00 0.00 C ATOM 47 CG1 ILE A 5 -17.785 -0.039 -3.115 1.00 0.00 C ATOM 48 CG2 ILE A 5 -15.628 -1.325 -3.044 1.00 0.00 C ATOM 49 CD1 ILE A 5 -18.273 -0.429 -1.738 1.00 0.00 C ATOM 0 H ILE A 5 -18.665 -0.580 -5.826 1.00 0.00 H new ATOM 0 HA ILE A 5 -15.816 -0.031 -5.272 1.00 0.00 H new ATOM 0 HB ILE A 5 -17.492 -2.052 -3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -17.200 0.877 -3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -18.646 0.185 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -15.844 -1.598 -2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -15.058 -2.124 -3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -15.046 -0.404 -3.062 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -18.867 0.383 -1.319 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -18.886 -1.327 -1.810 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -17.418 -0.625 -1.091 1.00 0.00 H new ATOM 61 N GLN A 6 -15.898 -1.747 -7.316 1.00 0.00 N ATOM 62 CA GLN A 6 -15.563 -2.834 -8.217 1.00 0.00 C ATOM 63 C GLN A 6 -14.183 -3.373 -7.897 1.00 0.00 C ATOM 64 O GLN A 6 -13.265 -2.615 -7.575 1.00 0.00 O ATOM 65 CB GLN A 6 -15.605 -2.362 -9.670 1.00 0.00 C ATOM 66 CG GLN A 6 -17.010 -2.102 -10.181 1.00 0.00 C ATOM 67 CD GLN A 6 -17.345 -0.627 -10.217 1.00 0.00 C ATOM 68 OE1 GLN A 6 -16.478 0.219 -10.447 1.00 0.00 O ATOM 69 NE2 GLN A 6 -18.604 -0.309 -9.988 1.00 0.00 N ATOM 0 H GLN A 6 -15.800 -0.817 -7.724 1.00 0.00 H new ATOM 0 HA GLN A 6 -16.299 -3.627 -8.083 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.018 -1.449 -9.764 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.130 -3.113 -10.302 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.113 -2.520 -11.182 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -17.727 -2.620 -9.544 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -19.289 -1.041 -9.802 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -18.893 0.669 -9.997 1.00 0.00 H new ATOM 78 N SER A 7 -14.043 -4.679 -7.979 1.00 0.00 N ATOM 79 CA SER A 7 -12.769 -5.323 -7.732 1.00 0.00 C ATOM 80 C SER A 7 -11.825 -5.118 -8.909 1.00 0.00 C ATOM 81 O SER A 7 -11.730 -5.951 -9.814 1.00 0.00 O ATOM 82 CB SER A 7 -12.967 -6.809 -7.466 1.00 0.00 C ATOM 83 OG SER A 7 -14.200 -7.050 -6.805 1.00 0.00 O ATOM 0 H SER A 7 -14.800 -5.320 -8.216 1.00 0.00 H new ATOM 0 HA SER A 7 -12.322 -4.867 -6.849 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.943 -7.357 -8.408 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.145 -7.185 -6.857 1.00 0.00 H new ATOM 0 HG SER A 7 -14.304 -8.012 -6.647 1.00 0.00 H new ATOM 89 N PHE A 8 -11.144 -3.985 -8.894 1.00 0.00 N ATOM 90 CA PHE A 8 -10.137 -3.671 -9.898 1.00 0.00 C ATOM 91 C PHE A 8 -8.846 -4.405 -9.572 1.00 0.00 C ATOM 92 O PHE A 8 -7.920 -4.473 -10.382 1.00 0.00 O ATOM 93 CB PHE A 8 -9.895 -2.161 -9.960 1.00 0.00 C ATOM 94 CG PHE A 8 -10.538 -1.506 -11.151 1.00 0.00 C ATOM 95 CD1 PHE A 8 -11.918 -1.484 -11.287 1.00 0.00 C ATOM 96 CD2 PHE A 8 -9.764 -0.918 -12.139 1.00 0.00 C ATOM 97 CE1 PHE A 8 -12.512 -0.888 -12.384 1.00 0.00 C ATOM 98 CE2 PHE A 8 -10.352 -0.322 -13.240 1.00 0.00 C ATOM 99 CZ PHE A 8 -11.728 -0.306 -13.361 1.00 0.00 C ATOM 0 H PHE A 8 -11.271 -3.258 -8.190 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.494 -3.997 -10.875 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -10.278 -1.701 -9.049 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.822 -1.972 -9.985 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.536 -1.938 -10.527 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.688 -0.925 -12.048 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.588 -0.877 -12.477 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.736 0.130 -14.004 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.190 0.161 -14.218 1.00 0.00 H new ATOM 109 N LEU A 9 -8.801 -4.929 -8.359 1.00 0.00 N ATOM 110 CA LEU A 9 -7.720 -5.781 -7.910 1.00 0.00 C ATOM 111 C LEU A 9 -8.280 -7.164 -7.595 1.00 0.00 C ATOM 112 O LEU A 9 -9.498 -7.354 -7.621 1.00 0.00 O ATOM 113 CB LEU A 9 -7.053 -5.177 -6.673 1.00 0.00 C ATOM 114 CG LEU A 9 -7.001 -3.659 -6.643 1.00 0.00 C ATOM 115 CD1 LEU A 9 -7.919 -3.127 -5.563 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.579 -3.186 -6.415 1.00 0.00 C ATOM 0 H LEU A 9 -9.521 -4.772 -7.654 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.967 -5.866 -8.693 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.585 -5.524 -5.787 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.035 -5.561 -6.605 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.340 -3.276 -7.605 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.874 -2.038 -5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.942 -3.445 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.604 -3.514 -4.594 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.557 -2.096 -6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.215 -3.573 -5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.941 -3.548 -7.222 1.00 0.00 H new ATOM 128 N PRO A 10 -7.419 -8.147 -7.294 1.00 0.00 N ATOM 129 CA PRO A 10 -7.851 -9.511 -7.010 1.00 0.00 C ATOM 130 C PRO A 10 -8.570 -9.605 -5.667 1.00 0.00 C ATOM 131 O PRO A 10 -8.268 -8.845 -4.744 1.00 0.00 O ATOM 132 CB PRO A 10 -6.541 -10.317 -6.979 1.00 0.00 C ATOM 133 CG PRO A 10 -5.498 -9.397 -7.521 1.00 0.00 C ATOM 134 CD PRO A 10 -5.966 -8.016 -7.180 1.00 0.00 C ATOM 0 HA PRO A 10 -8.561 -9.878 -7.751 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.298 -10.633 -5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.621 -11.220 -7.584 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.524 -9.602 -7.076 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.388 -9.519 -8.599 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.661 -7.719 -6.177 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.569 -7.270 -7.868 1.00 0.00 H new ATOM 142 N PRO A 11 -9.550 -10.521 -5.553 1.00 0.00 N ATOM 143 CA PRO A 11 -10.295 -10.746 -4.309 1.00 0.00 C ATOM 144 C PRO A 11 -9.386 -10.794 -3.085 1.00 0.00 C ATOM 145 O PRO A 11 -8.416 -11.557 -3.037 1.00 0.00 O ATOM 146 CB PRO A 11 -10.953 -12.101 -4.547 1.00 0.00 C ATOM 147 CG PRO A 11 -11.177 -12.144 -6.020 1.00 0.00 C ATOM 148 CD PRO A 11 -10.021 -11.402 -6.639 1.00 0.00 C ATOM 0 HA PRO A 11 -11.000 -9.942 -4.098 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -10.312 -12.919 -4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.891 -12.190 -3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.217 -13.173 -6.378 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.126 -11.677 -6.284 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.238 -12.084 -6.969 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.334 -10.829 -7.512 1.00 0.00 H new ATOM 156 N GLY A 12 -9.698 -9.961 -2.107 1.00 0.00 N ATOM 157 CA GLY A 12 -8.867 -9.851 -0.931 1.00 0.00 C ATOM 158 C GLY A 12 -8.195 -8.499 -0.853 1.00 0.00 C ATOM 159 O GLY A 12 -7.922 -7.994 0.236 1.00 0.00 O ATOM 0 H GLY A 12 -10.518 -9.355 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.474 -10.009 -0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.110 -10.635 -0.944 1.00 0.00 H new ATOM 163 N TRP A 13 -7.928 -7.908 -2.009 1.00 0.00 N ATOM 164 CA TRP A 13 -7.336 -6.582 -2.067 1.00 0.00 C ATOM 165 C TRP A 13 -8.400 -5.522 -1.836 1.00 0.00 C ATOM 166 O TRP A 13 -9.399 -5.463 -2.553 1.00 0.00 O ATOM 167 CB TRP A 13 -6.656 -6.354 -3.416 1.00 0.00 C ATOM 168 CG TRP A 13 -5.296 -6.969 -3.496 1.00 0.00 C ATOM 169 CD1 TRP A 13 -4.988 -8.211 -3.962 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.060 -6.372 -3.096 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.639 -8.430 -3.866 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.046 -7.314 -3.337 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.713 -5.133 -2.555 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.709 -7.056 -3.053 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.385 -4.877 -2.274 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.396 -5.835 -2.524 1.00 0.00 C ATOM 0 H TRP A 13 -8.113 -8.328 -2.920 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.583 -6.507 -1.282 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.282 -6.767 -4.207 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.576 -5.283 -3.600 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.703 -8.920 -4.351 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.155 -9.284 -4.143 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.470 -4.387 -2.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.945 -7.795 -3.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.105 -3.922 -1.855 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.366 -5.605 -2.295 1.00 0.00 H new ATOM 187 N GLU A 14 -8.191 -4.692 -0.831 1.00 0.00 N ATOM 188 CA GLU A 14 -9.161 -3.675 -0.483 1.00 0.00 C ATOM 189 C GLU A 14 -8.554 -2.284 -0.586 1.00 0.00 C ATOM 190 O GLU A 14 -7.621 -1.955 0.145 1.00 0.00 O ATOM 191 CB GLU A 14 -9.671 -3.917 0.932 1.00 0.00 C ATOM 192 CG GLU A 14 -11.103 -3.479 1.141 1.00 0.00 C ATOM 193 CD GLU A 14 -11.808 -4.326 2.173 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.485 -4.193 3.373 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.670 -5.142 1.789 1.00 0.00 O ATOM 0 H GLU A 14 -7.358 -4.703 -0.243 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.992 -3.735 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.587 -4.979 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.031 -3.386 1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.121 -2.435 1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.642 -3.537 0.195 1.00 0.00 H new ATOM 202 N MET A 15 -9.077 -1.474 -1.494 1.00 0.00 N ATOM 203 CA MET A 15 -8.617 -0.100 -1.614 1.00 0.00 C ATOM 204 C MET A 15 -9.278 0.775 -0.563 1.00 0.00 C ATOM 205 O MET A 15 -10.474 0.661 -0.293 1.00 0.00 O ATOM 206 CB MET A 15 -8.867 0.472 -3.020 1.00 0.00 C ATOM 207 CG MET A 15 -10.300 0.884 -3.295 1.00 0.00 C ATOM 208 SD MET A 15 -10.496 2.672 -3.452 1.00 0.00 S ATOM 209 CE MET A 15 -12.253 2.847 -3.156 1.00 0.00 C ATOM 0 H MET A 15 -9.811 -1.740 -2.151 1.00 0.00 H new ATOM 0 HA MET A 15 -7.539 -0.103 -1.450 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.221 1.338 -3.164 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.570 -0.273 -3.758 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.642 0.404 -4.212 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.938 0.522 -2.489 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.530 3.899 -3.220 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.806 2.280 -3.905 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.494 2.468 -2.163 1.00 0.00 H new ATOM 219 N ARG A 16 -8.477 1.618 0.045 1.00 0.00 N ATOM 220 CA ARG A 16 -8.947 2.571 1.024 1.00 0.00 C ATOM 221 C ARG A 16 -8.226 3.882 0.799 1.00 0.00 C ATOM 222 O ARG A 16 -7.138 3.900 0.230 1.00 0.00 O ATOM 223 CB ARG A 16 -8.681 2.052 2.434 1.00 0.00 C ATOM 224 CG ARG A 16 -9.930 1.795 3.248 1.00 0.00 C ATOM 225 CD ARG A 16 -9.672 0.743 4.312 1.00 0.00 C ATOM 226 NE ARG A 16 -10.444 -0.468 4.071 1.00 0.00 N ATOM 227 CZ ARG A 16 -11.759 -0.575 4.283 1.00 0.00 C ATOM 228 NH1 ARG A 16 -12.464 0.471 4.705 1.00 0.00 N ATOM 229 NH2 ARG A 16 -12.381 -1.729 4.079 1.00 0.00 N ATOM 0 H ARG A 16 -7.473 1.662 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.022 2.718 0.916 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.109 1.127 2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.059 2.774 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.260 2.721 3.718 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.736 1.466 2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.610 0.499 4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.925 1.147 5.292 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.949 -1.287 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.001 1.365 4.870 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.467 0.379 4.864 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.855 -2.542 3.758 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.385 -1.803 4.243 1.00 0.00 H new ATOM 243 N ILE A 17 -8.815 4.975 1.220 1.00 0.00 N ATOM 244 CA ILE A 17 -8.199 6.269 0.992 1.00 0.00 C ATOM 245 C ILE A 17 -7.656 6.835 2.290 1.00 0.00 C ATOM 246 O ILE A 17 -8.410 7.158 3.209 1.00 0.00 O ATOM 247 CB ILE A 17 -9.164 7.287 0.346 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.278 6.575 -0.440 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.384 8.230 -0.560 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.839 6.041 -1.796 1.00 0.00 C ATOM 0 H ILE A 17 -9.706 5.001 1.715 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.382 6.103 0.289 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.639 7.866 1.138 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.658 5.747 0.159 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.106 7.269 -0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.068 8.947 -1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.637 8.763 0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.888 7.656 -1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.682 5.554 -2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.487 6.866 -2.415 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.033 5.320 -1.660 1.00 0.00 H new ATOM 262 N ALA A 18 -6.339 6.928 2.366 1.00 0.00 N ATOM 263 CA ALA A 18 -5.683 7.451 3.546 1.00 0.00 C ATOM 264 C ALA A 18 -5.725 8.978 3.539 1.00 0.00 C ATOM 265 O ALA A 18 -5.764 9.598 2.473 1.00 0.00 O ATOM 266 CB ALA A 18 -4.254 6.935 3.611 1.00 0.00 C ATOM 0 H ALA A 18 -5.703 6.646 1.620 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.209 7.108 4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.764 7.331 4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.262 5.846 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.710 7.258 2.723 1.00 0.00 H new ATOM 272 N PRO A 19 -5.711 9.599 4.731 1.00 0.00 N ATOM 273 CA PRO A 19 -5.886 11.056 4.900 1.00 0.00 C ATOM 274 C PRO A 19 -4.827 11.908 4.194 1.00 0.00 C ATOM 275 O PRO A 19 -4.940 13.133 4.152 1.00 0.00 O ATOM 276 CB PRO A 19 -5.788 11.253 6.417 1.00 0.00 C ATOM 277 CG PRO A 19 -6.109 9.920 6.993 1.00 0.00 C ATOM 278 CD PRO A 19 -5.545 8.923 6.029 1.00 0.00 C ATOM 0 HA PRO A 19 -6.826 11.380 4.454 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.791 11.581 6.710 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.488 12.013 6.764 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.667 9.803 7.982 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.185 9.790 7.107 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.499 8.703 6.240 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.084 7.976 6.064 1.00 0.00 H new ATOM 286 N ASN A 20 -3.797 11.272 3.646 1.00 0.00 N ATOM 287 CA ASN A 20 -2.766 11.998 2.907 1.00 0.00 C ATOM 288 C ASN A 20 -3.212 12.218 1.466 1.00 0.00 C ATOM 289 O ASN A 20 -2.566 12.941 0.710 1.00 0.00 O ATOM 290 CB ASN A 20 -1.404 11.273 2.921 1.00 0.00 C ATOM 291 CG ASN A 20 -1.402 9.966 3.692 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.263 9.116 3.501 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.412 9.788 4.550 1.00 0.00 N ATOM 0 H ASN A 20 -3.653 10.264 3.698 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.632 12.956 3.409 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.100 11.076 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.656 11.938 3.353 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.347 8.919 5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.286 10.520 4.682 1.00 0.00 H new ATOM 300 N GLY A 21 -4.315 11.577 1.093 1.00 0.00 N ATOM 301 CA GLY A 21 -4.869 11.753 -0.234 1.00 0.00 C ATOM 302 C GLY A 21 -4.461 10.635 -1.163 1.00 0.00 C ATOM 303 O GLY A 21 -4.667 10.709 -2.373 1.00 0.00 O ATOM 0 H GLY A 21 -4.836 10.936 1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.956 11.796 -0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.536 12.706 -0.644 1.00 0.00 H new ATOM 307 N ARG A 22 -3.870 9.599 -0.591 1.00 0.00 N ATOM 308 CA ARG A 22 -3.381 8.476 -1.373 1.00 0.00 C ATOM 309 C ARG A 22 -4.244 7.240 -1.167 1.00 0.00 C ATOM 310 O ARG A 22 -4.352 6.732 -0.048 1.00 0.00 O ATOM 311 CB ARG A 22 -1.932 8.144 -1.009 1.00 0.00 C ATOM 312 CG ARG A 22 -1.328 9.043 0.052 1.00 0.00 C ATOM 313 CD ARG A 22 0.096 9.422 -0.300 1.00 0.00 C ATOM 314 NE ARG A 22 0.179 10.776 -0.837 1.00 0.00 N ATOM 315 CZ ARG A 22 1.059 11.687 -0.430 1.00 0.00 C ATOM 316 NH1 ARG A 22 1.976 11.373 0.477 1.00 0.00 N ATOM 317 NH2 ARG A 22 1.028 12.909 -0.944 1.00 0.00 N ATOM 0 H ARG A 22 -3.717 9.513 0.414 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.431 8.771 -2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.885 7.112 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.321 8.205 -1.910 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.932 9.944 0.156 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.345 8.535 1.016 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.723 9.344 0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.490 8.716 -1.031 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.479 11.041 -1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.008 10.430 0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.649 12.075 0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.331 13.148 -1.649 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.701 13.610 -0.634 1.00 0.00 H new ATOM 331 N PRO A 23 -4.910 6.771 -2.232 1.00 0.00 N ATOM 332 CA PRO A 23 -5.530 5.446 -2.247 1.00 0.00 C ATOM 333 C PRO A 23 -4.504 4.356 -1.965 1.00 0.00 C ATOM 334 O PRO A 23 -3.494 4.246 -2.665 1.00 0.00 O ATOM 335 CB PRO A 23 -6.053 5.305 -3.677 1.00 0.00 C ATOM 336 CG PRO A 23 -6.241 6.704 -4.149 1.00 0.00 C ATOM 337 CD PRO A 23 -5.158 7.511 -3.482 1.00 0.00 C ATOM 0 HA PRO A 23 -6.305 5.345 -1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.345 4.766 -4.307 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.990 4.749 -3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.162 6.765 -5.234 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.229 7.078 -3.880 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.262 7.571 -4.099 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.480 8.534 -3.287 1.00 0.00 H new ATOM 345 N PHE A 24 -4.754 3.568 -0.941 1.00 0.00 N ATOM 346 CA PHE A 24 -3.874 2.469 -0.610 1.00 0.00 C ATOM 347 C PHE A 24 -4.656 1.173 -0.629 1.00 0.00 C ATOM 348 O PHE A 24 -5.836 1.140 -0.287 1.00 0.00 O ATOM 349 CB PHE A 24 -3.177 2.682 0.745 1.00 0.00 C ATOM 350 CG PHE A 24 -4.038 2.456 1.958 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.769 3.497 2.498 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.101 1.210 2.568 1.00 0.00 C ATOM 353 CE1 PHE A 24 -5.555 3.304 3.617 1.00 0.00 C ATOM 354 CE2 PHE A 24 -4.884 1.011 3.688 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.611 2.059 4.213 1.00 0.00 C ATOM 0 H PHE A 24 -5.560 3.668 -0.324 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.085 2.419 -1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.318 2.014 0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.791 3.701 0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.725 4.474 2.039 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.531 0.387 2.162 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.125 4.125 4.026 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.927 0.037 4.152 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.224 1.906 5.089 1.00 0.00 H new ATOM 365 N PHE A 25 -4.002 0.119 -1.049 1.00 0.00 N ATOM 366 CA PHE A 25 -4.643 -1.166 -1.180 1.00 0.00 C ATOM 367 C PHE A 25 -4.131 -2.108 -0.121 1.00 0.00 C ATOM 368 O PHE A 25 -2.954 -2.480 -0.101 1.00 0.00 O ATOM 369 CB PHE A 25 -4.412 -1.734 -2.577 1.00 0.00 C ATOM 370 CG PHE A 25 -4.638 -0.721 -3.659 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.921 -0.408 -4.071 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.572 -0.072 -4.253 1.00 0.00 C ATOM 373 CE1 PHE A 25 -6.140 0.531 -5.059 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.784 0.868 -5.240 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.070 1.171 -5.644 1.00 0.00 C ATOM 0 H PHE A 25 -3.016 0.127 -1.309 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.717 -1.044 -1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.392 -2.112 -2.647 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.078 -2.582 -2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.763 -0.905 -3.613 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.564 -0.303 -3.942 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.147 0.763 -5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.943 1.368 -5.698 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.236 1.908 -6.416 1.00 0.00 H new ATOM 385 N ILE A 26 -5.017 -2.460 0.780 1.00 0.00 N ATOM 386 CA ILE A 26 -4.675 -3.341 1.854 1.00 0.00 C ATOM 387 C ILE A 26 -5.091 -4.772 1.510 1.00 0.00 C ATOM 388 O ILE A 26 -6.275 -5.097 1.391 1.00 0.00 O ATOM 389 CB ILE A 26 -5.267 -2.838 3.198 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.601 -3.565 4.362 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.788 -2.939 3.252 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.311 -4.824 4.815 1.00 0.00 C ATOM 0 H ILE A 26 -5.986 -2.143 0.784 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.593 -3.346 1.987 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.047 -1.774 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.582 -3.823 4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.531 -2.880 5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.143 -2.573 4.215 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.221 -2.337 2.453 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.088 -3.979 3.126 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.765 -5.271 5.645 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.322 -4.575 5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.358 -5.533 3.988 1.00 0.00 H new ATOM 404 N ASP A 27 -4.091 -5.605 1.287 1.00 0.00 N ATOM 405 CA ASP A 27 -4.308 -6.992 0.919 1.00 0.00 C ATOM 406 C ASP A 27 -4.688 -7.802 2.145 1.00 0.00 C ATOM 407 O ASP A 27 -3.931 -7.879 3.112 1.00 0.00 O ATOM 408 CB ASP A 27 -3.054 -7.576 0.274 1.00 0.00 C ATOM 409 CG ASP A 27 -3.125 -9.081 0.135 1.00 0.00 C ATOM 410 OD1 ASP A 27 -4.081 -9.587 -0.486 1.00 0.00 O ATOM 411 OD2 ASP A 27 -2.227 -9.770 0.651 1.00 0.00 O ATOM 0 H ASP A 27 -3.108 -5.340 1.356 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.123 -7.037 0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.913 -7.129 -0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.183 -7.310 0.873 1.00 0.00 H new ATOM 416 N HIS A 28 -5.866 -8.395 2.107 1.00 0.00 N ATOM 417 CA HIS A 28 -6.372 -9.154 3.241 1.00 0.00 C ATOM 418 C HIS A 28 -5.905 -10.606 3.178 1.00 0.00 C ATOM 419 O HIS A 28 -6.192 -11.400 4.074 1.00 0.00 O ATOM 420 CB HIS A 28 -7.901 -9.091 3.287 1.00 0.00 C ATOM 421 CG HIS A 28 -8.439 -7.765 3.740 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.209 -7.248 4.996 1.00 0.00 N ATOM 423 CD2 HIS A 28 -9.218 -6.857 3.101 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.822 -6.083 5.110 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.443 -5.820 3.976 1.00 0.00 N ATOM 0 H HIS A 28 -6.493 -8.367 1.303 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.974 -8.706 4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.295 -9.313 2.295 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.267 -9.869 3.956 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.593 -6.934 2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.816 -5.451 5.986 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.998 -4.986 3.781 1.00 0.00 H new ATOM 434 N ASN A 29 -5.175 -10.948 2.123 1.00 0.00 N ATOM 435 CA ASN A 29 -4.681 -12.301 1.942 1.00 0.00 C ATOM 436 C ASN A 29 -3.374 -12.496 2.697 1.00 0.00 C ATOM 437 O ASN A 29 -3.315 -13.222 3.689 1.00 0.00 O ATOM 438 CB ASN A 29 -4.459 -12.585 0.454 1.00 0.00 C ATOM 439 CG ASN A 29 -5.735 -12.514 -0.364 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.601 -13.383 -0.262 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.861 -11.471 -1.171 1.00 0.00 N ATOM 0 H ASN A 29 -4.913 -10.301 1.379 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.425 -12.994 2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.740 -11.868 0.057 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.017 -13.575 0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.701 -11.365 -1.739 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.118 -10.774 -1.224 1.00 0.00 H new ATOM 448 N THR A 30 -2.336 -11.815 2.234 1.00 0.00 N ATOM 449 CA THR A 30 -1.005 -11.941 2.803 1.00 0.00 C ATOM 450 C THR A 30 -0.716 -10.785 3.754 1.00 0.00 C ATOM 451 O THR A 30 0.355 -10.718 4.360 1.00 0.00 O ATOM 452 CB THR A 30 0.061 -11.981 1.688 1.00 0.00 C ATOM 453 OG1 THR A 30 0.147 -10.707 1.031 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.285 -13.051 0.665 1.00 0.00 C ATOM 0 H THR A 30 -2.394 -11.160 1.454 1.00 0.00 H new ATOM 0 HA THR A 30 -0.964 -12.876 3.363 1.00 0.00 H new ATOM 0 HB THR A 30 1.023 -12.215 2.145 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.695 -10.522 0.565 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.476 -13.068 -0.116 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.324 -14.024 1.155 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.256 -12.830 0.221 1.00 0.00 H new ATOM 462 N LYS A 31 -1.688 -9.881 3.862 1.00 0.00 N ATOM 463 CA LYS A 31 -1.617 -8.736 4.767 1.00 0.00 C ATOM 464 C LYS A 31 -0.513 -7.765 4.357 1.00 0.00 C ATOM 465 O LYS A 31 0.556 -7.725 4.965 1.00 0.00 O ATOM 466 CB LYS A 31 -1.417 -9.194 6.216 1.00 0.00 C ATOM 467 CG LYS A 31 -2.656 -9.828 6.830 1.00 0.00 C ATOM 468 CD LYS A 31 -2.460 -11.315 7.069 1.00 0.00 C ATOM 469 CE LYS A 31 -3.746 -12.096 6.849 1.00 0.00 C ATOM 470 NZ LYS A 31 -3.475 -13.493 6.422 1.00 0.00 N ATOM 0 H LYS A 31 -2.552 -9.923 3.321 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.569 -8.209 4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.596 -9.911 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.119 -8.338 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.889 -9.334 7.773 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.510 -9.674 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.687 -11.692 6.400 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.106 -11.476 8.087 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.329 -12.104 7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.351 -11.595 6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.131 -14.138 6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.607 -13.574 5.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.496 -13.747 6.666 1.00 0.00 H new ATOM 484 N THR A 32 -0.779 -6.997 3.313 1.00 0.00 N ATOM 485 CA THR A 32 0.138 -5.960 2.861 1.00 0.00 C ATOM 486 C THR A 32 -0.600 -4.634 2.687 1.00 0.00 C ATOM 487 O THR A 32 -1.755 -4.614 2.268 1.00 0.00 O ATOM 488 CB THR A 32 0.803 -6.340 1.524 1.00 0.00 C ATOM 489 OG1 THR A 32 0.354 -7.636 1.090 1.00 0.00 O ATOM 490 CG2 THR A 32 2.316 -6.335 1.656 1.00 0.00 C ATOM 0 H THR A 32 -1.631 -7.073 2.757 1.00 0.00 H new ATOM 0 HA THR A 32 0.911 -5.857 3.623 1.00 0.00 H new ATOM 0 HB THR A 32 0.515 -5.598 0.780 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.784 -7.863 0.239 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.765 -6.606 0.701 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.653 -5.340 1.946 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.617 -7.056 2.416 1.00 0.00 H new ATOM 498 N THR A 33 0.058 -3.538 3.028 1.00 0.00 N ATOM 499 CA THR A 33 -0.511 -2.214 2.837 1.00 0.00 C ATOM 500 C THR A 33 0.318 -1.433 1.826 1.00 0.00 C ATOM 501 O THR A 33 1.309 -0.793 2.177 1.00 0.00 O ATOM 502 CB THR A 33 -0.578 -1.433 4.163 1.00 0.00 C ATOM 503 OG1 THR A 33 0.209 -2.095 5.168 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.014 -1.305 4.641 1.00 0.00 C ATOM 0 H THR A 33 0.991 -3.540 3.440 1.00 0.00 H new ATOM 0 HA THR A 33 -1.527 -2.338 2.463 1.00 0.00 H new ATOM 0 HB THR A 33 -0.177 -0.434 3.990 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.161 -1.590 6.006 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.037 -0.750 5.579 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.601 -0.775 3.891 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.436 -2.298 4.797 1.00 0.00 H new ATOM 512 N THR A 34 -0.087 -1.500 0.572 1.00 0.00 N ATOM 513 CA THR A 34 0.663 -0.885 -0.507 1.00 0.00 C ATOM 514 C THR A 34 -0.132 0.271 -1.119 1.00 0.00 C ATOM 515 O THR A 34 -1.361 0.264 -1.102 1.00 0.00 O ATOM 516 CB THR A 34 1.017 -1.949 -1.579 1.00 0.00 C ATOM 517 OG1 THR A 34 2.286 -1.663 -2.184 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.059 -2.046 -2.650 1.00 0.00 C ATOM 0 H THR A 34 -0.937 -1.978 0.274 1.00 0.00 H new ATOM 0 HA THR A 34 1.592 -0.478 -0.108 1.00 0.00 H new ATOM 0 HB THR A 34 1.077 -2.911 -1.070 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.535 -0.734 -1.998 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.224 -2.801 -3.383 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.007 -2.325 -2.189 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.167 -1.081 -3.146 1.00 0.00 H new ATOM 526 N TRP A 35 0.566 1.270 -1.637 1.00 0.00 N ATOM 527 CA TRP A 35 -0.094 2.410 -2.268 1.00 0.00 C ATOM 528 C TRP A 35 -0.059 2.247 -3.776 1.00 0.00 C ATOM 529 O TRP A 35 -0.999 2.606 -4.482 1.00 0.00 O ATOM 530 CB TRP A 35 0.588 3.726 -1.889 1.00 0.00 C ATOM 531 CG TRP A 35 1.038 3.801 -0.464 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.195 3.300 0.053 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.346 4.427 0.619 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.261 3.564 1.396 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.137 4.260 1.769 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.868 5.112 0.728 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.752 4.755 3.013 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.248 5.601 1.959 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.441 5.422 3.087 1.00 0.00 C ATOM 0 H TRP A 35 1.585 1.318 -1.635 1.00 0.00 H new ATOM 0 HA TRP A 35 -1.125 2.441 -1.916 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.451 3.874 -2.538 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.101 4.548 -2.083 1.00 0.00 H new ATOM 0 HD1 TRP A 35 2.949 2.773 -0.512 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.021 3.288 2.018 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.497 5.255 -0.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.372 4.618 3.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.184 6.131 2.054 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.766 5.819 4.037 1.00 0.00 H new ATOM 550 N GLU A 36 1.046 1.706 -4.253 1.00 0.00 N ATOM 551 CA GLU A 36 1.252 1.467 -5.669 1.00 0.00 C ATOM 552 C GLU A 36 0.438 0.258 -6.110 1.00 0.00 C ATOM 553 O GLU A 36 0.726 -0.870 -5.707 1.00 0.00 O ATOM 554 CB GLU A 36 2.743 1.245 -5.953 1.00 0.00 C ATOM 555 CG GLU A 36 3.663 1.707 -4.824 1.00 0.00 C ATOM 556 CD GLU A 36 3.819 0.666 -3.733 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.663 -0.243 -3.883 1.00 0.00 O ATOM 558 OE2 GLU A 36 3.094 0.752 -2.720 1.00 0.00 O ATOM 0 H GLU A 36 1.830 1.419 -3.667 1.00 0.00 H new ATOM 0 HA GLU A 36 0.919 2.338 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.914 0.184 -6.137 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.012 1.774 -6.867 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.644 1.946 -5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.266 2.625 -4.390 1.00 0.00 H new ATOM 565 N ASP A 37 -0.585 0.502 -6.920 1.00 0.00 N ATOM 566 CA ASP A 37 -1.508 -0.522 -7.331 1.00 0.00 C ATOM 567 C ASP A 37 -0.814 -1.635 -8.096 1.00 0.00 C ATOM 568 O ASP A 37 -0.091 -1.389 -9.059 1.00 0.00 O ATOM 569 CB ASP A 37 -2.643 0.057 -8.194 1.00 0.00 C ATOM 570 CG ASP A 37 -2.463 1.489 -8.686 1.00 0.00 C ATOM 571 OD1 ASP A 37 -2.000 2.361 -7.920 1.00 0.00 O ATOM 572 OD2 ASP A 37 -2.835 1.757 -9.850 1.00 0.00 O ATOM 0 H ASP A 37 -0.789 1.424 -7.306 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.932 -0.939 -6.417 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.774 -0.588 -9.063 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.568 0.008 -7.619 1.00 0.00 H new ATOM 577 N PRO A 38 -1.050 -2.886 -7.678 1.00 0.00 N ATOM 578 CA PRO A 38 -0.512 -4.071 -8.356 1.00 0.00 C ATOM 579 C PRO A 38 -1.144 -4.292 -9.733 1.00 0.00 C ATOM 580 O PRO A 38 -0.894 -5.303 -10.391 1.00 0.00 O ATOM 581 CB PRO A 38 -0.863 -5.222 -7.410 1.00 0.00 C ATOM 582 CG PRO A 38 -2.019 -4.728 -6.608 1.00 0.00 C ATOM 583 CD PRO A 38 -1.842 -3.242 -6.487 1.00 0.00 C ATOM 0 HA PRO A 38 0.557 -3.977 -8.548 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.125 -6.123 -7.965 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.019 -5.477 -6.769 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.963 -4.969 -7.097 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.040 -5.199 -5.625 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.801 -2.724 -6.475 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.323 -2.974 -5.567 1.00 0.00 H new ATOM 591 N ARG A 39 -1.963 -3.337 -10.159 1.00 0.00 N ATOM 592 CA ARG A 39 -2.544 -3.360 -11.492 1.00 0.00 C ATOM 593 C ARG A 39 -1.661 -2.555 -12.433 1.00 0.00 C ATOM 594 O ARG A 39 -1.855 -2.550 -13.650 1.00 0.00 O ATOM 595 CB ARG A 39 -3.968 -2.785 -11.493 1.00 0.00 C ATOM 596 CG ARG A 39 -4.650 -2.775 -10.134 1.00 0.00 C ATOM 597 CD ARG A 39 -5.823 -1.806 -10.112 1.00 0.00 C ATOM 598 NE ARG A 39 -5.383 -0.411 -10.052 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.184 0.619 -9.770 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.485 0.429 -9.586 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.684 1.843 -9.692 1.00 0.00 N ATOM 0 H ARG A 39 -2.240 -2.533 -9.595 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.603 -4.396 -11.827 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.933 -1.764 -11.874 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.578 -3.364 -12.186 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.000 -3.779 -9.893 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.930 -2.495 -9.365 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.433 -1.955 -11.003 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.456 -2.023 -9.252 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.400 -0.213 -10.238 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.879 -0.509 -9.660 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.091 1.221 -9.371 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.688 1.998 -9.847 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.295 2.631 -9.477 1.00 0.00 H new ATOM 615 N LEU A 40 -0.702 -1.853 -11.850 1.00 0.00 N ATOM 616 CA LEU A 40 0.273 -1.104 -12.616 1.00 0.00 C ATOM 617 C LEU A 40 1.639 -1.741 -12.451 1.00 0.00 C ATOM 618 O LEU A 40 2.343 -2.010 -13.424 1.00 0.00 O ATOM 619 CB LEU A 40 0.260 0.376 -12.187 1.00 0.00 C ATOM 620 CG LEU A 40 1.020 0.770 -10.908 1.00 0.00 C ATOM 621 CD1 LEU A 40 2.491 1.033 -11.195 1.00 0.00 C ATOM 622 CD2 LEU A 40 0.397 2.012 -10.297 1.00 0.00 C ATOM 0 H LEU A 40 -0.581 -1.788 -10.839 1.00 0.00 H new ATOM 0 HA LEU A 40 0.019 -1.131 -13.676 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.666 0.965 -13.010 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.780 0.677 -12.062 1.00 0.00 H new ATOM 0 HG LEU A 40 0.949 -0.063 -10.209 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.998 1.309 -10.271 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.948 0.133 -11.605 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.581 1.846 -11.915 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.941 2.284 -9.392 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.447 2.833 -11.012 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.645 1.811 -10.048 1.00 0.00 H new ATOM 634 N LYS A 41 1.986 -2.002 -11.210 1.00 0.00 N ATOM 635 CA LYS A 41 3.244 -2.658 -10.897 1.00 0.00 C ATOM 636 C LYS A 41 3.029 -4.154 -10.696 1.00 0.00 C ATOM 637 O LYS A 41 3.718 -4.948 -11.370 1.00 0.00 O ATOM 638 CB LYS A 41 3.911 -2.029 -9.663 1.00 0.00 C ATOM 639 CG LYS A 41 3.059 -2.039 -8.403 1.00 0.00 C ATOM 640 CD LYS A 41 3.920 -2.058 -7.151 1.00 0.00 C ATOM 641 CE LYS A 41 3.219 -2.766 -6.005 1.00 0.00 C ATOM 642 NZ LYS A 41 4.023 -2.737 -4.752 1.00 0.00 N ATOM 643 OXT LYS A 41 2.158 -4.529 -9.887 1.00 0.00 O ATOM 0 H LYS A 41 1.416 -1.771 -10.397 1.00 0.00 H new ATOM 0 HA LYS A 41 3.918 -2.516 -11.742 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.841 -2.560 -9.460 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.177 -0.998 -9.897 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.415 -1.159 -8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.406 -2.912 -8.411 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.865 -2.558 -7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.159 -1.036 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.252 -2.295 -5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.022 -3.801 -6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.612 -3.396 -4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.002 -3.021 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.018 -1.774 -4.359 1.00 0.00 H new TER 657 LYS A 41