USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 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 30 THR OG1 : rot -12:sc= 1.24 USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.0376 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00594 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0553 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.286 K(o=-0.29,f=-5.2!) USER MOD Single : A 28 HIS : no HD1:sc= 0.103 K(o=0.1,f=-4.8!) USER MOD Single : A 29 ASN : amide:sc= 0.228 X(o=0.23,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -127:sc= 0.711 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 170:sc= 0.264 USER MOD Single : A 41 LYS NZ :NH3+ 160:sc= 1.12 (180deg=0.981) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.088 -13.528 -7.247 1.00 0.00 N ATOM 2 CA GLY A 1 -22.152 -14.274 -7.954 1.00 0.00 C ATOM 3 C GLY A 1 -22.104 -14.046 -9.446 1.00 0.00 C ATOM 4 O GLY A 1 -21.044 -13.763 -10.001 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.705 -14.114 -6.478 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.326 -13.293 -7.915 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.483 -12.652 -6.851 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.048 -15.339 -7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.126 -13.968 -7.571 1.00 0.00 H new ATOM 10 N SER A 2 -23.250 -14.173 -10.098 1.00 0.00 N ATOM 11 CA SER A 2 -23.343 -13.950 -11.533 1.00 0.00 C ATOM 12 C SER A 2 -23.401 -12.449 -11.868 1.00 0.00 C ATOM 13 O SER A 2 -22.627 -11.979 -12.703 1.00 0.00 O ATOM 14 CB SER A 2 -24.558 -14.683 -12.111 1.00 0.00 C ATOM 15 OG SER A 2 -25.364 -15.235 -11.079 1.00 0.00 O ATOM 0 H SER A 2 -24.132 -14.430 -9.654 1.00 0.00 H new ATOM 0 HA SER A 2 -22.441 -14.354 -11.993 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.152 -13.992 -12.710 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.223 -15.477 -12.779 1.00 0.00 H new ATOM 0 HG SER A 2 -26.133 -15.695 -11.475 1.00 0.00 H new ATOM 21 N PRO A 3 -24.310 -11.668 -11.236 1.00 0.00 N ATOM 22 CA PRO A 3 -24.372 -10.224 -11.453 1.00 0.00 C ATOM 23 C PRO A 3 -23.346 -9.474 -10.607 1.00 0.00 C ATOM 24 O PRO A 3 -22.888 -9.974 -9.577 1.00 0.00 O ATOM 25 CB PRO A 3 -25.791 -9.868 -11.014 1.00 0.00 C ATOM 26 CG PRO A 3 -26.110 -10.857 -9.947 1.00 0.00 C ATOM 27 CD PRO A 3 -25.354 -12.115 -10.290 1.00 0.00 C ATOM 0 HA PRO A 3 -24.149 -9.949 -12.484 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -25.846 -8.846 -10.638 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -26.493 -9.940 -11.845 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -25.813 -10.481 -8.968 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -27.182 -11.048 -9.903 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -24.917 -12.571 -9.402 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -26.008 -12.861 -10.742 1.00 0.00 H new ATOM 35 N GLY A 4 -22.984 -8.280 -11.042 1.00 0.00 N ATOM 36 CA GLY A 4 -22.021 -7.489 -10.307 1.00 0.00 C ATOM 37 C GLY A 4 -20.599 -7.760 -10.752 1.00 0.00 C ATOM 38 O GLY A 4 -20.250 -7.516 -11.909 1.00 0.00 O ATOM 0 H GLY A 4 -23.340 -7.843 -11.892 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -22.246 -6.431 -10.440 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.114 -7.704 -9.242 1.00 0.00 H new ATOM 42 N ILE A 5 -19.791 -8.287 -9.832 1.00 0.00 N ATOM 43 CA ILE A 5 -18.377 -8.566 -10.087 1.00 0.00 C ATOM 44 C ILE A 5 -17.661 -7.317 -10.589 1.00 0.00 C ATOM 45 O ILE A 5 -17.239 -7.242 -11.746 1.00 0.00 O ATOM 46 CB ILE A 5 -18.177 -9.720 -11.097 1.00 0.00 C ATOM 47 CG1 ILE A 5 -19.171 -10.853 -10.834 1.00 0.00 C ATOM 48 CG2 ILE A 5 -16.750 -10.246 -11.024 1.00 0.00 C ATOM 49 CD1 ILE A 5 -19.427 -11.726 -12.043 1.00 0.00 C ATOM 0 H ILE A 5 -20.097 -8.532 -8.890 1.00 0.00 H new ATOM 0 HA ILE A 5 -17.945 -8.876 -9.136 1.00 0.00 H new ATOM 0 HB ILE A 5 -18.359 -9.330 -12.099 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -18.795 -11.474 -10.021 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -20.116 -10.426 -10.498 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -16.624 -11.058 -11.740 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -16.053 -9.442 -11.261 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -16.549 -10.615 -10.018 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -20.141 -12.507 -11.783 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -19.833 -11.118 -12.851 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -18.492 -12.182 -12.367 1.00 0.00 H new ATOM 61 N GLN A 6 -17.541 -6.332 -9.713 1.00 0.00 N ATOM 62 CA GLN A 6 -16.859 -5.096 -10.052 1.00 0.00 C ATOM 63 C GLN A 6 -15.358 -5.320 -10.032 1.00 0.00 C ATOM 64 O GLN A 6 -14.825 -5.938 -9.111 1.00 0.00 O ATOM 65 CB GLN A 6 -17.238 -3.985 -9.079 1.00 0.00 C ATOM 66 CG GLN A 6 -18.515 -3.256 -9.458 1.00 0.00 C ATOM 67 CD GLN A 6 -19.703 -3.701 -8.633 1.00 0.00 C ATOM 68 OE1 GLN A 6 -20.419 -4.638 -8.999 1.00 0.00 O ATOM 69 NE2 GLN A 6 -19.927 -3.030 -7.515 1.00 0.00 N ATOM 0 H GLN A 6 -17.908 -6.366 -8.762 1.00 0.00 H new ATOM 0 HA GLN A 6 -17.165 -4.790 -11.053 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -17.354 -4.410 -8.082 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -16.421 -3.266 -9.025 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -18.369 -2.183 -9.330 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.726 -3.425 -10.514 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -19.311 -2.262 -7.249 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -20.716 -3.281 -6.919 1.00 0.00 H new ATOM 78 N SER A 7 -14.682 -4.828 -11.049 1.00 0.00 N ATOM 79 CA SER A 7 -13.259 -5.062 -11.186 1.00 0.00 C ATOM 80 C SER A 7 -12.451 -3.960 -10.515 1.00 0.00 C ATOM 81 O SER A 7 -12.160 -2.924 -11.113 1.00 0.00 O ATOM 82 CB SER A 7 -12.879 -5.169 -12.661 1.00 0.00 C ATOM 83 OG SER A 7 -13.816 -4.488 -13.487 1.00 0.00 O ATOM 0 H SER A 7 -15.094 -4.264 -11.792 1.00 0.00 H new ATOM 0 HA SER A 7 -13.025 -6.003 -10.689 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.884 -4.750 -12.814 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.831 -6.219 -12.951 1.00 0.00 H new ATOM 0 HG SER A 7 -13.546 -4.572 -14.425 1.00 0.00 H new ATOM 89 N PHE A 8 -12.111 -4.179 -9.260 1.00 0.00 N ATOM 90 CA PHE A 8 -11.205 -3.282 -8.559 1.00 0.00 C ATOM 91 C PHE A 8 -9.817 -3.902 -8.533 1.00 0.00 C ATOM 92 O PHE A 8 -8.984 -3.621 -9.390 1.00 0.00 O ATOM 93 CB PHE A 8 -11.677 -2.968 -7.126 1.00 0.00 C ATOM 94 CG PHE A 8 -12.811 -3.816 -6.610 1.00 0.00 C ATOM 95 CD1 PHE A 8 -14.128 -3.469 -6.870 1.00 0.00 C ATOM 96 CD2 PHE A 8 -12.560 -4.943 -5.841 1.00 0.00 C ATOM 97 CE1 PHE A 8 -15.169 -4.231 -6.374 1.00 0.00 C ATOM 98 CE2 PHE A 8 -13.597 -5.707 -5.348 1.00 0.00 C ATOM 99 CZ PHE A 8 -14.903 -5.351 -5.614 1.00 0.00 C ATOM 0 H PHE A 8 -12.445 -4.966 -8.704 1.00 0.00 H new ATOM 0 HA PHE A 8 -11.186 -2.334 -9.096 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -10.828 -3.080 -6.451 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.982 -1.922 -7.085 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -14.343 -2.594 -7.466 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.540 -5.226 -5.626 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.191 -3.949 -6.581 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.387 -6.584 -4.754 1.00 0.00 H new ATOM 0 HZ PHE A 8 -15.716 -5.948 -5.228 1.00 0.00 H new ATOM 109 N LEU A 9 -9.587 -4.743 -7.544 1.00 0.00 N ATOM 110 CA LEU A 9 -8.361 -5.503 -7.422 1.00 0.00 C ATOM 111 C LEU A 9 -8.708 -6.980 -7.220 1.00 0.00 C ATOM 112 O LEU A 9 -9.889 -7.323 -7.151 1.00 0.00 O ATOM 113 CB LEU A 9 -7.559 -4.969 -6.241 1.00 0.00 C ATOM 114 CG LEU A 9 -7.408 -3.453 -6.201 1.00 0.00 C ATOM 115 CD1 LEU A 9 -7.763 -2.918 -4.833 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.996 -3.067 -6.563 1.00 0.00 C ATOM 0 H LEU A 9 -10.255 -4.919 -6.794 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.760 -5.405 -8.326 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.037 -5.296 -5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.566 -5.418 -6.262 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.093 -3.016 -6.927 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.649 -1.834 -4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.796 -3.176 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.101 -3.358 -4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.896 -1.982 -6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.302 -3.516 -5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.767 -3.424 -7.567 1.00 0.00 H new ATOM 128 N PRO A 10 -7.710 -7.880 -7.117 1.00 0.00 N ATOM 129 CA PRO A 10 -7.967 -9.308 -6.921 1.00 0.00 C ATOM 130 C PRO A 10 -8.596 -9.579 -5.556 1.00 0.00 C ATOM 131 O PRO A 10 -8.330 -8.856 -4.591 1.00 0.00 O ATOM 132 CB PRO A 10 -6.574 -9.953 -7.018 1.00 0.00 C ATOM 133 CG PRO A 10 -5.704 -8.907 -7.632 1.00 0.00 C ATOM 134 CD PRO A 10 -6.267 -7.601 -7.164 1.00 0.00 C ATOM 0 HA PRO A 10 -8.670 -9.706 -7.653 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.205 -10.245 -6.035 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.599 -10.855 -7.630 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.667 -9.024 -7.318 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.717 -8.974 -8.720 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.876 -7.316 -6.187 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.032 -6.788 -7.851 1.00 0.00 H new ATOM 142 N PRO A 11 -9.442 -10.623 -5.464 1.00 0.00 N ATOM 143 CA PRO A 11 -10.156 -10.981 -4.233 1.00 0.00 C ATOM 144 C PRO A 11 -9.246 -10.998 -3.007 1.00 0.00 C ATOM 145 O PRO A 11 -8.372 -11.860 -2.864 1.00 0.00 O ATOM 146 CB PRO A 11 -10.709 -12.387 -4.515 1.00 0.00 C ATOM 147 CG PRO A 11 -10.119 -12.806 -5.823 1.00 0.00 C ATOM 148 CD PRO A 11 -9.770 -11.543 -6.556 1.00 0.00 C ATOM 0 HA PRO A 11 -10.930 -10.251 -3.998 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -10.433 -13.082 -3.722 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.798 -12.376 -4.564 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.234 -13.423 -5.670 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.829 -13.403 -6.395 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.928 -11.686 -7.233 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.603 -11.179 -7.157 1.00 0.00 H new ATOM 156 N GLY A 12 -9.457 -10.032 -2.126 1.00 0.00 N ATOM 157 CA GLY A 12 -8.634 -9.907 -0.946 1.00 0.00 C ATOM 158 C GLY A 12 -8.037 -8.524 -0.819 1.00 0.00 C ATOM 159 O GLY A 12 -7.739 -8.069 0.280 1.00 0.00 O ATOM 0 H GLY A 12 -10.190 -9.328 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.232 -10.127 -0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.834 -10.646 -0.982 1.00 0.00 H new ATOM 163 N TRP A 13 -7.860 -7.854 -1.943 1.00 0.00 N ATOM 164 CA TRP A 13 -7.320 -6.506 -1.944 1.00 0.00 C ATOM 165 C TRP A 13 -8.415 -5.500 -1.642 1.00 0.00 C ATOM 166 O TRP A 13 -9.416 -5.421 -2.359 1.00 0.00 O ATOM 167 CB TRP A 13 -6.685 -6.189 -3.291 1.00 0.00 C ATOM 168 CG TRP A 13 -5.381 -6.879 -3.509 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.191 -8.103 -4.076 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.081 -6.386 -3.172 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.858 -8.409 -4.101 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.155 -7.372 -3.550 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.611 -5.214 -2.583 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.785 -7.217 -3.361 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.251 -5.060 -2.399 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.352 -6.059 -2.784 1.00 0.00 C ATOM 0 H TRP A 13 -8.082 -8.221 -2.868 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.555 -6.441 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.375 -6.473 -4.085 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.535 -5.112 -3.369 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.979 -8.740 -4.451 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.454 -9.270 -4.470 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.298 -4.440 -2.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.089 -7.986 -3.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.876 -4.152 -1.950 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.295 -5.911 -2.622 1.00 0.00 H new ATOM 187 N GLU A 14 -8.235 -4.747 -0.572 1.00 0.00 N ATOM 188 CA GLU A 14 -9.203 -3.743 -0.178 1.00 0.00 C ATOM 189 C GLU A 14 -8.615 -2.348 -0.333 1.00 0.00 C ATOM 190 O GLU A 14 -7.768 -1.932 0.456 1.00 0.00 O ATOM 191 CB GLU A 14 -9.632 -3.975 1.270 1.00 0.00 C ATOM 192 CG GLU A 14 -11.103 -3.719 1.520 1.00 0.00 C ATOM 193 CD GLU A 14 -11.617 -4.474 2.728 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.981 -4.395 3.798 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.652 -5.159 2.611 1.00 0.00 O ATOM 0 H GLU A 14 -7.423 -4.813 0.041 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.076 -3.824 -0.826 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.399 -5.003 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.044 -3.328 1.921 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.265 -2.651 1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.676 -4.011 0.640 1.00 0.00 H new ATOM 202 N MET A 15 -9.046 -1.638 -1.363 1.00 0.00 N ATOM 203 CA MET A 15 -8.577 -0.284 -1.590 1.00 0.00 C ATOM 204 C MET A 15 -9.299 0.702 -0.674 1.00 0.00 C ATOM 205 O MET A 15 -10.528 0.677 -0.542 1.00 0.00 O ATOM 206 CB MET A 15 -8.749 0.120 -3.063 1.00 0.00 C ATOM 207 CG MET A 15 -10.185 0.400 -3.478 1.00 0.00 C ATOM 208 SD MET A 15 -11.117 -1.102 -3.825 1.00 0.00 S ATOM 209 CE MET A 15 -12.570 -0.411 -4.606 1.00 0.00 C ATOM 0 H MET A 15 -9.718 -1.977 -2.052 1.00 0.00 H new ATOM 0 HA MET A 15 -7.513 -0.255 -1.353 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.149 1.010 -3.255 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.351 -0.675 -3.693 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.685 0.958 -2.686 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.185 1.035 -4.364 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.251 -1.215 -4.883 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.069 0.265 -3.912 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.276 0.139 -5.500 1.00 0.00 H new ATOM 219 N ARG A 16 -8.518 1.535 -0.012 1.00 0.00 N ATOM 220 CA ARG A 16 -9.046 2.602 0.820 1.00 0.00 C ATOM 221 C ARG A 16 -8.186 3.837 0.631 1.00 0.00 C ATOM 222 O ARG A 16 -7.009 3.731 0.296 1.00 0.00 O ATOM 223 CB ARG A 16 -9.064 2.190 2.294 1.00 0.00 C ATOM 224 CG ARG A 16 -10.366 1.541 2.727 1.00 0.00 C ATOM 225 CD ARG A 16 -10.245 0.027 2.763 1.00 0.00 C ATOM 226 NE ARG A 16 -10.940 -0.550 3.911 1.00 0.00 N ATOM 227 CZ ARG A 16 -12.177 -1.043 3.864 1.00 0.00 C ATOM 228 NH1 ARG A 16 -12.863 -1.021 2.725 1.00 0.00 N ATOM 229 NH2 ARG A 16 -12.730 -1.561 4.957 1.00 0.00 N ATOM 0 H ARG A 16 -7.499 1.492 -0.035 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.073 2.814 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.243 1.497 2.479 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.884 3.070 2.911 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.647 1.909 3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.163 1.828 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.654 -0.391 1.844 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.192 -0.252 2.799 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.448 -0.577 4.804 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.442 -0.626 1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.810 -1.399 2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.207 -1.581 5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.677 -1.938 4.920 1.00 0.00 H new ATOM 243 N ILE A 17 -8.757 5.005 0.832 1.00 0.00 N ATOM 244 CA ILE A 17 -8.014 6.234 0.622 1.00 0.00 C ATOM 245 C ILE A 17 -7.643 6.870 1.950 1.00 0.00 C ATOM 246 O ILE A 17 -8.505 7.128 2.792 1.00 0.00 O ATOM 247 CB ILE A 17 -8.790 7.253 -0.239 1.00 0.00 C ATOM 248 CG1 ILE A 17 -9.890 6.564 -1.065 1.00 0.00 C ATOM 249 CG2 ILE A 17 -7.825 8.002 -1.143 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.388 5.866 -2.314 1.00 0.00 C ATOM 0 H ILE A 17 -9.722 5.132 1.137 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.109 5.961 0.080 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.279 7.965 0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.398 5.834 -0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.632 7.309 -1.353 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.377 8.720 -1.749 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.091 8.530 -0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.314 7.294 -1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.227 5.407 -2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.906 6.593 -2.968 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.669 5.096 -2.036 1.00 0.00 H new ATOM 262 N ALA A 18 -6.356 7.101 2.140 1.00 0.00 N ATOM 263 CA ALA A 18 -5.867 7.719 3.358 1.00 0.00 C ATOM 264 C ALA A 18 -5.906 9.244 3.229 1.00 0.00 C ATOM 265 O ALA A 18 -5.853 9.777 2.118 1.00 0.00 O ATOM 266 CB ALA A 18 -4.466 7.215 3.664 1.00 0.00 C ATOM 0 H ALA A 18 -5.629 6.869 1.463 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.512 7.444 4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.103 7.682 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.489 6.133 3.793 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.800 7.468 2.839 1.00 0.00 H new ATOM 272 N PRO A 19 -5.998 9.964 4.365 1.00 0.00 N ATOM 273 CA PRO A 19 -6.176 11.430 4.389 1.00 0.00 C ATOM 274 C PRO A 19 -5.073 12.217 3.674 1.00 0.00 C ATOM 275 O PRO A 19 -5.219 13.416 3.442 1.00 0.00 O ATOM 276 CB PRO A 19 -6.165 11.769 5.883 1.00 0.00 C ATOM 277 CG PRO A 19 -6.541 10.504 6.567 1.00 0.00 C ATOM 278 CD PRO A 19 -5.961 9.402 5.729 1.00 0.00 C ATOM 0 HA PRO A 19 -7.088 11.707 3.860 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.181 12.113 6.202 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.872 12.567 6.112 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.144 10.475 7.582 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.624 10.408 6.645 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.945 9.155 6.036 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.548 8.487 5.804 1.00 0.00 H new ATOM 286 N ASN A 20 -3.972 11.559 3.323 1.00 0.00 N ATOM 287 CA ASN A 20 -2.879 12.245 2.633 1.00 0.00 C ATOM 288 C ASN A 20 -3.226 12.420 1.159 1.00 0.00 C ATOM 289 O ASN A 20 -2.625 13.233 0.464 1.00 0.00 O ATOM 290 CB ASN A 20 -1.542 11.495 2.757 1.00 0.00 C ATOM 291 CG ASN A 20 -1.638 10.192 3.525 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.380 9.296 3.142 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.881 10.076 4.605 1.00 0.00 N ATOM 0 H ASN A 20 -3.812 10.567 3.500 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.757 13.217 3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.158 11.289 1.758 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.817 12.143 3.250 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.902 9.216 5.153 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.277 10.847 4.889 1.00 0.00 H new ATOM 300 N GLY A 21 -4.192 11.643 0.690 1.00 0.00 N ATOM 301 CA GLY A 21 -4.640 11.759 -0.685 1.00 0.00 C ATOM 302 C GLY A 21 -4.198 10.584 -1.521 1.00 0.00 C ATOM 303 O GLY A 21 -4.399 10.560 -2.735 1.00 0.00 O ATOM 0 H GLY A 21 -4.676 10.932 1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.727 11.832 -0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.249 12.680 -1.118 1.00 0.00 H new ATOM 307 N ARG A 22 -3.596 9.602 -0.871 1.00 0.00 N ATOM 308 CA ARG A 22 -3.080 8.438 -1.570 1.00 0.00 C ATOM 309 C ARG A 22 -3.934 7.209 -1.297 1.00 0.00 C ATOM 310 O ARG A 22 -4.107 6.805 -0.144 1.00 0.00 O ATOM 311 CB ARG A 22 -1.622 8.153 -1.187 1.00 0.00 C ATOM 312 CG ARG A 22 -1.145 8.844 0.078 1.00 0.00 C ATOM 313 CD ARG A 22 -0.212 10.001 -0.243 1.00 0.00 C ATOM 314 NE ARG A 22 0.899 10.085 0.702 1.00 0.00 N ATOM 315 CZ ARG A 22 1.819 11.048 0.691 1.00 0.00 C ATOM 316 NH1 ARG A 22 1.758 12.025 -0.208 1.00 0.00 N ATOM 317 NH2 ARG A 22 2.798 11.033 1.586 1.00 0.00 N ATOM 0 H ARG A 22 -3.453 9.588 0.139 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.119 8.663 -2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.498 7.077 -1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.979 8.456 -2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.004 9.211 0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.630 8.125 0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.179 9.882 -1.253 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.774 10.935 -0.227 1.00 0.00 H new ATOM 0 HE ARG A 22 0.975 9.360 1.416 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.004 12.040 -0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.465 12.760 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.844 10.286 2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.505 11.769 1.581 1.00 0.00 H new ATOM 331 N PRO A 23 -4.526 6.633 -2.352 1.00 0.00 N ATOM 332 CA PRO A 23 -5.201 5.337 -2.271 1.00 0.00 C ATOM 333 C PRO A 23 -4.229 4.231 -1.895 1.00 0.00 C ATOM 334 O PRO A 23 -3.216 4.031 -2.568 1.00 0.00 O ATOM 335 CB PRO A 23 -5.719 5.106 -3.695 1.00 0.00 C ATOM 336 CG PRO A 23 -5.773 6.463 -4.302 1.00 0.00 C ATOM 337 CD PRO A 23 -4.623 7.216 -3.699 1.00 0.00 C ATOM 0 HA PRO A 23 -5.985 5.330 -1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.056 4.448 -4.256 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.703 4.636 -3.687 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.683 6.412 -5.387 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.722 6.954 -4.083 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.704 7.076 -4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.815 8.288 -3.663 1.00 0.00 H new ATOM 345 N PHE A 24 -4.530 3.523 -0.825 1.00 0.00 N ATOM 346 CA PHE A 24 -3.721 2.394 -0.423 1.00 0.00 C ATOM 347 C PHE A 24 -4.544 1.121 -0.510 1.00 0.00 C ATOM 348 O PHE A 24 -5.745 1.116 -0.232 1.00 0.00 O ATOM 349 CB PHE A 24 -3.138 2.593 0.986 1.00 0.00 C ATOM 350 CG PHE A 24 -4.075 2.290 2.121 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.883 3.283 2.638 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.133 1.022 2.680 1.00 0.00 C ATOM 353 CE1 PHE A 24 -5.736 3.022 3.688 1.00 0.00 C ATOM 354 CE2 PHE A 24 -4.984 0.754 3.732 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.787 1.756 4.238 1.00 0.00 C ATOM 0 H PHE A 24 -5.329 3.711 -0.219 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.874 2.310 -1.104 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.255 1.962 1.088 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.803 3.626 1.080 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.846 4.276 2.214 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.505 0.236 2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.365 3.807 4.081 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.022 -0.237 4.159 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.454 1.551 5.062 1.00 0.00 H new ATOM 365 N PHE A 25 -3.900 0.054 -0.919 1.00 0.00 N ATOM 366 CA PHE A 25 -4.560 -1.219 -1.072 1.00 0.00 C ATOM 367 C PHE A 25 -4.076 -2.171 -0.013 1.00 0.00 C ATOM 368 O PHE A 25 -2.886 -2.496 0.057 1.00 0.00 O ATOM 369 CB PHE A 25 -4.301 -1.791 -2.462 1.00 0.00 C ATOM 370 CG PHE A 25 -4.401 -0.769 -3.553 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.634 -0.402 -4.054 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.265 -0.175 -4.075 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.741 0.538 -5.057 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.363 0.767 -5.079 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.604 1.123 -5.572 1.00 0.00 C ATOM 0 H PHE A 25 -2.908 0.044 -1.154 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.635 -1.077 -0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.307 -2.239 -2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.015 -2.591 -2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.528 -0.858 -3.654 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.293 -0.451 -3.693 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.713 0.815 -5.438 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.471 1.225 -5.479 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.683 1.858 -6.359 1.00 0.00 H new ATOM 385 N ILE A 26 -4.989 -2.586 0.835 1.00 0.00 N ATOM 386 CA ILE A 26 -4.656 -3.501 1.882 1.00 0.00 C ATOM 387 C ILE A 26 -5.034 -4.925 1.473 1.00 0.00 C ATOM 388 O ILE A 26 -6.207 -5.270 1.312 1.00 0.00 O ATOM 389 CB ILE A 26 -5.284 -3.066 3.233 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.586 -3.792 4.381 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.797 -3.247 3.269 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.256 -5.077 4.822 1.00 0.00 C ATOM 0 H ILE A 26 -5.968 -2.299 0.813 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.578 -3.487 2.040 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.123 -1.994 3.350 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.563 -4.017 4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.527 -3.118 5.236 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.179 -2.926 4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.254 -2.647 2.482 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.042 -4.298 3.112 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.689 -5.521 5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.270 -4.862 5.158 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.291 -5.775 3.985 1.00 0.00 H new ATOM 404 N ASP A 27 -4.009 -5.724 1.244 1.00 0.00 N ATOM 405 CA ASP A 27 -4.185 -7.106 0.840 1.00 0.00 C ATOM 406 C ASP A 27 -4.560 -7.940 2.049 1.00 0.00 C ATOM 407 O ASP A 27 -3.879 -7.905 3.073 1.00 0.00 O ATOM 408 CB ASP A 27 -2.904 -7.644 0.202 1.00 0.00 C ATOM 409 CG ASP A 27 -2.755 -9.139 0.376 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.473 -9.899 -0.307 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.934 -9.559 1.214 1.00 0.00 O ATOM 0 H ASP A 27 -3.035 -5.435 1.332 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.984 -7.163 0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.902 -7.403 -0.861 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.043 -7.142 0.644 1.00 0.00 H new ATOM 416 N HIS A 28 -5.651 -8.673 1.941 1.00 0.00 N ATOM 417 CA HIS A 28 -6.140 -9.460 3.057 1.00 0.00 C ATOM 418 C HIS A 28 -5.723 -10.918 2.931 1.00 0.00 C ATOM 419 O HIS A 28 -6.136 -11.754 3.729 1.00 0.00 O ATOM 420 CB HIS A 28 -7.662 -9.349 3.159 1.00 0.00 C ATOM 421 CG HIS A 28 -8.129 -8.033 3.702 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.974 -7.663 5.018 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.756 -6.997 3.097 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.484 -6.462 5.200 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.966 -6.032 4.051 1.00 0.00 N ATOM 0 H HIS A 28 -6.215 -8.740 1.094 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.694 -9.062 3.969 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.097 -9.500 2.171 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.035 -10.150 3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.039 -6.940 2.056 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.504 -5.920 6.134 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.420 -5.132 3.896 1.00 0.00 H new ATOM 434 N ASN A 29 -4.898 -11.224 1.938 1.00 0.00 N ATOM 435 CA ASN A 29 -4.421 -12.580 1.746 1.00 0.00 C ATOM 436 C ASN A 29 -3.153 -12.797 2.551 1.00 0.00 C ATOM 437 O ASN A 29 -3.098 -13.656 3.429 1.00 0.00 O ATOM 438 CB ASN A 29 -4.151 -12.851 0.264 1.00 0.00 C ATOM 439 CG ASN A 29 -5.419 -12.907 -0.567 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.233 -13.821 -0.421 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.591 -11.930 -1.442 1.00 0.00 N ATOM 0 H ASN A 29 -4.548 -10.551 1.256 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.190 -13.272 2.090 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.499 -12.071 -0.130 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.615 -13.795 0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.424 -11.913 -2.030 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.890 -11.194 -1.529 1.00 0.00 H new ATOM 448 N THR A 30 -2.144 -11.986 2.269 1.00 0.00 N ATOM 449 CA THR A 30 -0.861 -12.092 2.946 1.00 0.00 C ATOM 450 C THR A 30 -0.704 -10.971 3.978 1.00 0.00 C ATOM 451 O THR A 30 0.280 -10.926 4.725 1.00 0.00 O ATOM 452 CB THR A 30 0.297 -12.071 1.924 1.00 0.00 C ATOM 453 OG1 THR A 30 0.327 -10.823 1.215 1.00 0.00 O ATOM 454 CG2 THR A 30 0.130 -13.202 0.921 1.00 0.00 C ATOM 0 H THR A 30 -2.190 -11.243 1.572 1.00 0.00 H new ATOM 0 HA THR A 30 -0.826 -13.045 3.474 1.00 0.00 H new ATOM 0 HB THR A 30 1.231 -12.196 2.472 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.502 -10.329 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.952 -13.178 0.205 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.134 -14.157 1.446 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.816 -13.083 0.392 1.00 0.00 H new ATOM 462 N LYS A 31 -1.702 -10.081 4.003 1.00 0.00 N ATOM 463 CA LYS A 31 -1.803 -9.005 4.990 1.00 0.00 C ATOM 464 C LYS A 31 -0.763 -7.923 4.738 1.00 0.00 C ATOM 465 O LYS A 31 0.124 -7.685 5.559 1.00 0.00 O ATOM 466 CB LYS A 31 -1.682 -9.548 6.418 1.00 0.00 C ATOM 467 CG LYS A 31 -3.011 -9.611 7.152 1.00 0.00 C ATOM 468 CD LYS A 31 -3.422 -11.045 7.442 1.00 0.00 C ATOM 469 CE LYS A 31 -4.185 -11.659 6.279 1.00 0.00 C ATOM 470 NZ LYS A 31 -4.001 -13.133 6.208 1.00 0.00 N ATOM 0 H LYS A 31 -2.469 -10.089 3.331 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.790 -8.556 4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.246 -10.546 6.384 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.993 -8.919 6.981 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.937 -9.057 8.088 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.781 -9.125 6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.535 -11.643 7.651 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.042 -11.071 8.338 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.246 -11.431 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.849 -11.206 5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.683 -13.398 5.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.288 -13.428 6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.904 -13.606 6.415 1.00 0.00 H new ATOM 484 N THR A 32 -0.890 -7.247 3.606 1.00 0.00 N ATOM 485 CA THR A 32 0.040 -6.182 3.254 1.00 0.00 C ATOM 486 C THR A 32 -0.697 -4.874 2.986 1.00 0.00 C ATOM 487 O THR A 32 -1.795 -4.869 2.439 1.00 0.00 O ATOM 488 CB THR A 32 0.875 -6.540 2.014 1.00 0.00 C ATOM 489 OG1 THR A 32 0.730 -7.932 1.705 1.00 0.00 O ATOM 490 CG2 THR A 32 2.344 -6.214 2.238 1.00 0.00 C ATOM 0 H THR A 32 -1.624 -7.415 2.918 1.00 0.00 H new ATOM 0 HA THR A 32 0.707 -6.060 4.108 1.00 0.00 H new ATOM 0 HB THR A 32 0.511 -5.945 1.176 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.265 -8.149 0.913 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.915 -6.476 1.347 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.454 -5.148 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.718 -6.784 3.089 1.00 0.00 H new ATOM 498 N THR A 33 -0.085 -3.773 3.374 1.00 0.00 N ATOM 499 CA THR A 33 -0.662 -2.455 3.152 1.00 0.00 C ATOM 500 C THR A 33 0.244 -1.636 2.242 1.00 0.00 C ATOM 501 O THR A 33 1.260 -1.105 2.683 1.00 0.00 O ATOM 502 CB THR A 33 -0.858 -1.703 4.483 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.453 -2.534 5.584 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.306 -1.287 4.669 1.00 0.00 C ATOM 0 H THR A 33 0.818 -3.762 3.848 1.00 0.00 H new ATOM 0 HA THR A 33 -1.635 -2.591 2.680 1.00 0.00 H new ATOM 0 HB THR A 33 -0.240 -0.805 4.455 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.579 -2.047 6.425 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.414 -0.759 5.616 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.604 -0.631 3.851 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.941 -2.173 4.673 1.00 0.00 H new ATOM 512 N THR A 34 -0.112 -1.550 0.973 1.00 0.00 N ATOM 513 CA THR A 34 0.724 -0.865 0.005 1.00 0.00 C ATOM 514 C THR A 34 -0.042 0.243 -0.710 1.00 0.00 C ATOM 515 O THR A 34 -1.254 0.156 -0.895 1.00 0.00 O ATOM 516 CB THR A 34 1.298 -1.858 -1.030 1.00 0.00 C ATOM 517 OG1 THR A 34 2.285 -1.208 -1.835 1.00 0.00 O ATOM 518 CG2 THR A 34 0.204 -2.430 -1.922 1.00 0.00 C ATOM 0 H THR A 34 -0.971 -1.944 0.590 1.00 0.00 H new ATOM 0 HA THR A 34 1.549 -0.412 0.555 1.00 0.00 H new ATOM 0 HB THR A 34 1.755 -2.683 -0.483 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.757 -1.875 -2.376 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.644 -3.124 -2.638 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.527 -2.956 -1.309 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.289 -1.619 -2.459 1.00 0.00 H new ATOM 526 N TRP A 35 0.671 1.292 -1.098 1.00 0.00 N ATOM 527 CA TRP A 35 0.083 2.357 -1.896 1.00 0.00 C ATOM 528 C TRP A 35 0.395 2.112 -3.366 1.00 0.00 C ATOM 529 O TRP A 35 0.106 2.937 -4.229 1.00 0.00 O ATOM 530 CB TRP A 35 0.625 3.734 -1.490 1.00 0.00 C ATOM 531 CG TRP A 35 0.982 3.863 -0.038 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.116 3.413 0.570 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.206 4.499 0.982 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.093 3.724 1.905 1.00 0.00 N ATOM 535 CE2 TRP A 35 0.930 4.397 2.185 1.00 0.00 C ATOM 536 CE3 TRP A 35 -1.030 5.149 0.994 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.452 4.921 3.385 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.502 5.663 2.181 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.764 5.549 3.361 1.00 0.00 C ATOM 0 H TRP A 35 1.657 1.427 -0.873 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.994 2.352 -1.726 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.509 3.952 -2.089 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.121 4.490 -1.736 1.00 0.00 H new ATOM 0 HD1 TRP A 35 2.917 2.887 0.072 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.822 3.493 2.580 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.607 5.247 0.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.020 4.835 4.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.459 6.163 2.200 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.161 5.965 4.275 1.00 0.00 H new ATOM 550 N GLU A 36 1.019 0.974 -3.637 1.00 0.00 N ATOM 551 CA GLU A 36 1.428 0.626 -4.985 1.00 0.00 C ATOM 552 C GLU A 36 0.320 -0.129 -5.702 1.00 0.00 C ATOM 553 O GLU A 36 0.030 -1.280 -5.376 1.00 0.00 O ATOM 554 CB GLU A 36 2.703 -0.217 -4.946 1.00 0.00 C ATOM 555 CG GLU A 36 3.824 0.416 -4.137 1.00 0.00 C ATOM 556 CD GLU A 36 4.768 1.222 -5.001 1.00 0.00 C ATOM 557 OE1 GLU A 36 5.702 0.631 -5.575 1.00 0.00 O ATOM 558 OE2 GLU A 36 4.571 2.445 -5.116 1.00 0.00 O ATOM 0 H GLU A 36 1.253 0.273 -2.934 1.00 0.00 H new ATOM 0 HA GLU A 36 1.629 1.546 -5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.470 -1.195 -4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.051 -0.383 -5.966 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.396 1.061 -3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.383 -0.365 -3.622 1.00 0.00 H new ATOM 565 N ASP A 37 -0.303 0.537 -6.668 1.00 0.00 N ATOM 566 CA ASP A 37 -1.390 -0.052 -7.448 1.00 0.00 C ATOM 567 C ASP A 37 -0.894 -1.255 -8.248 1.00 0.00 C ATOM 568 O ASP A 37 -0.088 -1.114 -9.172 1.00 0.00 O ATOM 569 CB ASP A 37 -1.999 1.007 -8.376 1.00 0.00 C ATOM 570 CG ASP A 37 -3.319 0.583 -8.989 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.433 -0.572 -9.448 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.252 1.410 -9.016 1.00 0.00 O ATOM 0 H ASP A 37 -0.072 1.495 -6.933 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.162 -0.404 -6.764 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.147 1.929 -7.814 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.291 1.230 -9.174 1.00 0.00 H new ATOM 577 N PRO A 38 -1.386 -2.459 -7.905 1.00 0.00 N ATOM 578 CA PRO A 38 -0.939 -3.715 -8.511 1.00 0.00 C ATOM 579 C PRO A 38 -1.480 -3.908 -9.925 1.00 0.00 C ATOM 580 O PRO A 38 -1.188 -4.907 -10.582 1.00 0.00 O ATOM 581 CB PRO A 38 -1.493 -4.802 -7.571 1.00 0.00 C ATOM 582 CG PRO A 38 -2.109 -4.077 -6.417 1.00 0.00 C ATOM 583 CD PRO A 38 -2.425 -2.694 -6.899 1.00 0.00 C ATOM 0 HA PRO A 38 0.146 -3.742 -8.615 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.231 -5.420 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.698 -5.468 -7.234 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.012 -4.585 -6.078 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.424 -4.045 -5.570 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.425 -2.633 -7.328 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.380 -1.963 -6.091 1.00 0.00 H new ATOM 591 N ARG A 39 -2.287 -2.962 -10.384 1.00 0.00 N ATOM 592 CA ARG A 39 -2.807 -3.004 -11.738 1.00 0.00 C ATOM 593 C ARG A 39 -2.100 -1.970 -12.600 1.00 0.00 C ATOM 594 O ARG A 39 -2.334 -1.885 -13.808 1.00 0.00 O ATOM 595 CB ARG A 39 -4.311 -2.747 -11.743 1.00 0.00 C ATOM 596 CG ARG A 39 -5.030 -3.299 -10.528 1.00 0.00 C ATOM 597 CD ARG A 39 -6.316 -2.546 -10.257 1.00 0.00 C ATOM 598 NE ARG A 39 -6.073 -1.237 -9.661 1.00 0.00 N ATOM 599 CZ ARG A 39 -7.028 -0.476 -9.136 1.00 0.00 C ATOM 600 NH1 ARG A 39 -8.284 -0.902 -9.118 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.726 0.706 -8.626 1.00 0.00 N ATOM 0 H ARG A 39 -2.594 -2.158 -9.837 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.623 -3.997 -12.149 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.486 -1.673 -11.800 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.743 -3.189 -12.641 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.251 -4.355 -10.683 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.378 -3.234 -9.657 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.866 -2.422 -11.190 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.947 -3.135 -9.591 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.116 -0.886 -9.646 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.518 -1.815 -9.507 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.015 -0.317 -8.715 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.760 1.034 -8.635 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.459 1.290 -8.223 1.00 0.00 H new ATOM 615 N LEU A 40 -1.250 -1.175 -11.967 1.00 0.00 N ATOM 616 CA LEU A 40 -0.470 -0.170 -12.674 1.00 0.00 C ATOM 617 C LEU A 40 0.955 -0.655 -12.879 1.00 0.00 C ATOM 618 O LEU A 40 1.589 -0.343 -13.886 1.00 0.00 O ATOM 619 CB LEU A 40 -0.468 1.150 -11.903 1.00 0.00 C ATOM 620 CG LEU A 40 -1.730 1.996 -12.066 1.00 0.00 C ATOM 621 CD1 LEU A 40 -1.590 3.302 -11.302 1.00 0.00 C ATOM 622 CD2 LEU A 40 -2.005 2.261 -13.538 1.00 0.00 C ATOM 0 H LEU A 40 -1.083 -1.207 -10.961 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.930 -0.003 -13.648 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.328 0.934 -10.844 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.390 1.740 -12.225 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.576 1.445 -11.655 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.496 3.895 -11.427 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.438 3.090 -10.244 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.736 3.859 -11.687 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.907 2.865 -13.637 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.161 2.795 -13.975 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.144 1.313 -14.059 1.00 0.00 H new ATOM 634 N LYS A 41 1.454 -1.416 -11.918 1.00 0.00 N ATOM 635 CA LYS A 41 2.793 -1.970 -11.998 1.00 0.00 C ATOM 636 C LYS A 41 2.770 -3.440 -11.605 1.00 0.00 C ATOM 637 O LYS A 41 3.447 -4.246 -12.272 1.00 0.00 O ATOM 638 CB LYS A 41 3.762 -1.192 -11.098 1.00 0.00 C ATOM 639 CG LYS A 41 3.192 -0.843 -9.730 1.00 0.00 C ATOM 640 CD LYS A 41 4.290 -0.453 -8.755 1.00 0.00 C ATOM 641 CE LYS A 41 4.833 -1.660 -8.006 1.00 0.00 C ATOM 642 NZ LYS A 41 6.077 -1.331 -7.263 1.00 0.00 N ATOM 643 OXT LYS A 41 2.061 -3.786 -10.639 1.00 0.00 O ATOM 0 H LYS A 41 0.947 -1.664 -11.069 1.00 0.00 H new ATOM 0 HA LYS A 41 3.143 -1.882 -13.027 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.669 -1.782 -10.963 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.053 -0.272 -11.605 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.482 -0.022 -9.829 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.640 -1.696 -9.336 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.101 0.034 -9.296 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.902 0.273 -8.041 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.079 -2.026 -7.309 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.033 -2.467 -8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.232 -2.038 -6.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.885 -1.337 -7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.986 -0.388 -6.834 1.00 0.00 H new TER 657 LYS A 41