USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 234 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 17 HIS HE2 : A 17 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.258 K(o=-0.26,f=-3.2!) USER MOD Single : A 3 GLN : amide:sc= -0.282 K(o=-0.28,f=-3.6!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.031 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0.025) USER MOD Single : A 28 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.128 -4.545 3.434 1.00 0.00 N ATOM 2 CA ALA A 1 8.890 -5.744 3.889 1.00 0.00 C ATOM 3 C ALA A 1 9.519 -6.451 2.688 1.00 0.00 C ATOM 4 O ALA A 1 9.384 -7.646 2.515 1.00 0.00 O ATOM 5 CB ALA A 1 7.851 -6.641 4.560 1.00 0.00 C ATOM 0 H1 ALA A 1 7.704 -4.071 4.257 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.772 -3.888 2.949 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.376 -4.840 2.779 1.00 0.00 H new ATOM 0 HA ALA A 1 9.703 -5.488 4.568 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.334 -7.548 4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.399 -6.110 5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.078 -6.906 3.838 1.00 0.00 H new ATOM 13 N GLN A 2 10.210 -5.720 1.854 1.00 0.00 N ATOM 14 CA GLN A 2 10.850 -6.342 0.660 1.00 0.00 C ATOM 15 C GLN A 2 9.784 -6.778 -0.349 1.00 0.00 C ATOM 16 O GLN A 2 9.912 -7.797 -0.994 1.00 0.00 O ATOM 17 CB GLN A 2 11.615 -7.554 1.198 1.00 0.00 C ATOM 18 CG GLN A 2 12.839 -7.819 0.318 1.00 0.00 C ATOM 19 CD GLN A 2 13.149 -9.317 0.316 1.00 0.00 C ATOM 20 OE1 GLN A 2 12.330 -10.120 0.715 1.00 0.00 O ATOM 21 NE2 GLN A 2 14.308 -9.729 -0.119 1.00 0.00 N ATOM 0 H GLN A 2 10.359 -4.715 1.949 1.00 0.00 H new ATOM 0 HA GLN A 2 11.510 -5.647 0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.926 -7.373 2.227 1.00 0.00 H new ATOM 0 HB3 GLN A 2 10.967 -8.430 1.210 1.00 0.00 H new ATOM 0 HG2 GLN A 2 12.651 -7.474 -0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 2 13.697 -7.259 0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.996 -9.055 -0.454 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.526 -10.725 -0.124 1.00 0.00 H new ATOM 30 N GLN A 3 8.739 -6.005 -0.490 1.00 0.00 N ATOM 31 CA GLN A 3 7.658 -6.356 -1.462 1.00 0.00 C ATOM 32 C GLN A 3 7.057 -7.731 -1.140 1.00 0.00 C ATOM 33 O GLN A 3 5.960 -7.833 -0.628 1.00 0.00 O ATOM 34 CB GLN A 3 8.350 -6.370 -2.827 1.00 0.00 C ATOM 35 CG GLN A 3 7.399 -6.926 -3.890 1.00 0.00 C ATOM 36 CD GLN A 3 8.187 -7.813 -4.856 1.00 0.00 C ATOM 37 OE1 GLN A 3 9.359 -8.060 -4.651 1.00 0.00 O ATOM 38 NE2 GLN A 3 7.592 -8.305 -5.908 1.00 0.00 N ATOM 0 H GLN A 3 8.586 -5.140 0.029 1.00 0.00 H new ATOM 0 HA GLN A 3 6.830 -5.648 -1.428 1.00 0.00 H new ATOM 0 HB2 GLN A 3 8.660 -5.361 -3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.253 -6.979 -2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.602 -7.501 -3.418 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.924 -6.109 -4.433 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.608 -8.098 -6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 3 8.111 -8.896 -6.557 1.00 0.00 H new ATOM 47 N ARG A 4 7.763 -8.785 -1.449 1.00 0.00 N ATOM 48 CA ARG A 4 7.239 -10.158 -1.174 1.00 0.00 C ATOM 49 C ARG A 4 6.134 -10.519 -2.181 1.00 0.00 C ATOM 50 O ARG A 4 6.392 -11.194 -3.153 1.00 0.00 O ATOM 51 CB ARG A 4 6.702 -10.121 0.263 1.00 0.00 C ATOM 52 CG ARG A 4 7.022 -11.444 0.962 1.00 0.00 C ATOM 53 CD ARG A 4 6.066 -11.642 2.142 1.00 0.00 C ATOM 54 NE ARG A 4 5.130 -12.713 1.705 1.00 0.00 N ATOM 55 CZ ARG A 4 5.570 -13.925 1.504 1.00 0.00 C ATOM 56 NH1 ARG A 4 6.643 -14.341 2.120 1.00 0.00 N ATOM 57 NH2 ARG A 4 4.935 -14.723 0.689 1.00 0.00 N ATOM 0 H ARG A 4 8.686 -8.756 -1.883 1.00 0.00 H new ATOM 0 HA ARG A 4 8.012 -10.920 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.151 -9.291 0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.625 -9.952 0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.926 -12.272 0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.054 -11.442 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.606 -11.934 3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.531 -10.721 2.375 1.00 0.00 H new ATOM 0 HE ARG A 4 4.143 -12.499 1.562 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.138 -13.719 2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.986 -15.288 1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.095 -14.399 0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.279 -15.670 0.532 1.00 0.00 H new ATOM 71 N LYS A 5 4.922 -10.057 -1.956 1.00 0.00 N ATOM 72 CA LYS A 5 3.779 -10.347 -2.886 1.00 0.00 C ATOM 73 C LYS A 5 2.467 -10.167 -2.122 1.00 0.00 C ATOM 74 O LYS A 5 1.729 -11.105 -1.892 1.00 0.00 O ATOM 75 CB LYS A 5 3.924 -11.806 -3.350 1.00 0.00 C ATOM 76 CG LYS A 5 2.672 -12.225 -4.125 1.00 0.00 C ATOM 77 CD LYS A 5 2.974 -12.205 -5.627 1.00 0.00 C ATOM 78 CE LYS A 5 3.143 -13.639 -6.136 1.00 0.00 C ATOM 79 NZ LYS A 5 3.508 -13.496 -7.573 1.00 0.00 N ATOM 0 H LYS A 5 4.674 -9.481 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 5 3.782 -9.676 -3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.807 -11.912 -3.981 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.067 -12.459 -2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.358 -13.223 -3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.848 -11.549 -3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.165 -11.711 -6.164 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.881 -11.631 -5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.920 -14.166 -5.582 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.223 -14.211 -6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.641 -14.438 -7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.747 -12.997 -8.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.391 -12.953 -7.654 1.00 0.00 H new ATOM 93 N VAL A 6 2.185 -8.966 -1.711 1.00 0.00 N ATOM 94 CA VAL A 6 0.936 -8.703 -0.943 1.00 0.00 C ATOM 95 C VAL A 6 0.396 -7.325 -1.295 1.00 0.00 C ATOM 96 O VAL A 6 0.877 -6.665 -2.195 1.00 0.00 O ATOM 97 CB VAL A 6 1.332 -8.747 0.539 1.00 0.00 C ATOM 98 CG1 VAL A 6 1.023 -10.133 1.105 1.00 0.00 C ATOM 99 CG2 VAL A 6 2.827 -8.447 0.714 1.00 0.00 C ATOM 0 H VAL A 6 2.770 -8.147 -1.875 1.00 0.00 H new ATOM 0 HA VAL A 6 0.161 -9.435 -1.172 1.00 0.00 H new ATOM 0 HB VAL A 6 0.761 -7.988 1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.303 -10.167 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.043 -10.337 1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.588 -10.885 0.555 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.084 -8.484 1.773 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.413 -9.189 0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.047 -7.454 0.322 1.00 0.00 H new ATOM 109 N ILE A 7 -0.596 -6.884 -0.587 1.00 0.00 N ATOM 110 CA ILE A 7 -1.162 -5.540 -0.874 1.00 0.00 C ATOM 111 C ILE A 7 -0.323 -4.474 -0.170 1.00 0.00 C ATOM 112 O ILE A 7 -0.708 -3.923 0.841 1.00 0.00 O ATOM 113 CB ILE A 7 -2.587 -5.567 -0.327 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.322 -4.308 -0.787 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.560 -5.609 1.200 1.00 0.00 C ATOM 116 CD1 ILE A 7 -4.745 -4.326 -0.235 1.00 0.00 C ATOM 0 H ILE A 7 -1.041 -7.392 0.177 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.158 -5.304 -1.938 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.100 -6.454 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.796 -3.419 -0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.342 -4.262 -1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.581 -5.628 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.032 -6.504 1.530 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.047 -4.725 1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.273 -3.430 -0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.267 -5.209 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.712 -4.352 0.854 1.00 0.00 H new ATOM 128 N ARG A 8 0.828 -4.179 -0.698 1.00 0.00 N ATOM 129 CA ARG A 8 1.688 -3.153 -0.053 1.00 0.00 C ATOM 130 C ARG A 8 1.164 -1.761 -0.389 1.00 0.00 C ATOM 131 O ARG A 8 1.864 -0.939 -0.948 1.00 0.00 O ATOM 132 CB ARG A 8 3.082 -3.365 -0.643 1.00 0.00 C ATOM 133 CG ARG A 8 3.072 -2.991 -2.127 1.00 0.00 C ATOM 134 CD ARG A 8 4.213 -3.713 -2.849 1.00 0.00 C ATOM 135 NE ARG A 8 3.841 -3.669 -4.291 1.00 0.00 N ATOM 136 CZ ARG A 8 4.761 -3.483 -5.198 1.00 0.00 C ATOM 137 NH1 ARG A 8 5.169 -2.274 -5.474 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.271 -4.503 -5.832 1.00 0.00 N ATOM 0 H ARG A 8 1.210 -4.601 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 8 1.699 -3.240 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.811 -2.756 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.385 -4.405 -0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.116 -3.263 -2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.182 -1.913 -2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.168 -3.219 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.316 -4.740 -2.498 1.00 0.00 H new ATOM 0 HE ARG A 8 2.867 -3.784 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.769 -1.476 -4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.888 -2.128 -6.183 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.951 -5.448 -5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.990 -4.356 -6.540 1.00 0.00 H new ATOM 152 N CYS A 9 -0.071 -1.495 -0.053 1.00 0.00 N ATOM 153 CA CYS A 9 -0.655 -0.159 -0.356 1.00 0.00 C ATOM 154 C CYS A 9 -0.231 0.281 -1.742 1.00 0.00 C ATOM 155 O CYS A 9 0.676 1.072 -1.903 1.00 0.00 O ATOM 156 CB CYS A 9 -0.090 0.785 0.702 1.00 0.00 C ATOM 157 SG CYS A 9 -0.833 2.421 0.492 1.00 0.00 S ATOM 0 H CYS A 9 -0.699 -2.146 0.418 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.745 -0.171 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.301 0.401 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.994 0.849 0.608 1.00 0.00 H new ATOM 162 N TRP A 10 -0.880 -0.228 -2.745 1.00 0.00 N ATOM 163 CA TRP A 10 -0.520 0.161 -4.127 1.00 0.00 C ATOM 164 C TRP A 10 -0.270 1.672 -4.183 1.00 0.00 C ATOM 165 O TRP A 10 0.490 2.159 -4.997 1.00 0.00 O ATOM 166 CB TRP A 10 -1.736 -0.250 -4.977 1.00 0.00 C ATOM 167 CG TRP A 10 -2.774 0.839 -5.002 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.576 2.081 -5.493 1.00 0.00 C ATOM 169 CD2 TRP A 10 -4.158 0.804 -4.543 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.737 2.813 -5.360 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.743 2.073 -4.784 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.956 -0.187 -3.946 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -6.065 2.346 -4.450 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -6.292 0.086 -3.604 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.842 1.353 -3.856 1.00 0.00 C ATOM 0 H TRP A 10 -1.645 -0.898 -2.666 1.00 0.00 H new ATOM 0 HA TRP A 10 0.391 -0.317 -4.488 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.414 -0.473 -5.994 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.173 -1.164 -4.574 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.654 2.444 -5.922 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.837 3.785 -5.653 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.540 -1.164 -3.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.486 3.320 -4.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.898 -0.682 -3.146 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.868 1.558 -3.589 1.00 0.00 H new ATOM 186 N ALA A 11 -0.927 2.417 -3.332 1.00 0.00 N ATOM 187 CA ALA A 11 -0.756 3.896 -3.342 1.00 0.00 C ATOM 188 C ALA A 11 0.521 4.307 -2.599 1.00 0.00 C ATOM 189 O ALA A 11 1.047 5.382 -2.808 1.00 0.00 O ATOM 190 CB ALA A 11 -2.004 4.428 -2.634 1.00 0.00 C ATOM 0 H ALA A 11 -1.576 2.062 -2.630 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.653 4.295 -4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.964 5.517 -2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.894 4.117 -3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.045 4.030 -1.620 1.00 0.00 H new ATOM 196 N CYS A 12 1.031 3.462 -1.743 1.00 0.00 N ATOM 197 CA CYS A 12 2.282 3.815 -1.006 1.00 0.00 C ATOM 198 C CYS A 12 3.402 2.835 -1.370 1.00 0.00 C ATOM 199 O CYS A 12 4.338 3.183 -2.062 1.00 0.00 O ATOM 200 CB CYS A 12 1.923 3.704 0.477 1.00 0.00 C ATOM 201 SG CYS A 12 0.540 4.812 0.848 1.00 0.00 S ATOM 0 H CYS A 12 0.639 2.547 -1.522 1.00 0.00 H new ATOM 0 HA CYS A 12 2.641 4.813 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.655 2.676 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.785 3.963 1.091 1.00 0.00 H new ATOM 206 N GLY A 13 3.312 1.610 -0.922 1.00 0.00 N ATOM 207 CA GLY A 13 4.377 0.620 -1.265 1.00 0.00 C ATOM 208 C GLY A 13 4.767 -0.207 -0.033 1.00 0.00 C ATOM 209 O GLY A 13 5.663 -1.025 -0.092 1.00 0.00 O ATOM 0 H GLY A 13 2.555 1.254 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.024 -0.042 -2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.253 1.140 -1.652 1.00 0.00 H new ATOM 213 N LYS A 14 4.113 -0.009 1.080 1.00 0.00 N ATOM 214 CA LYS A 14 4.470 -0.800 2.297 1.00 0.00 C ATOM 215 C LYS A 14 3.458 -1.929 2.515 1.00 0.00 C ATOM 216 O LYS A 14 2.276 -1.768 2.288 1.00 0.00 O ATOM 217 CB LYS A 14 4.424 0.201 3.451 1.00 0.00 C ATOM 218 CG LYS A 14 5.838 0.423 3.988 1.00 0.00 C ATOM 219 CD LYS A 14 5.841 0.262 5.509 1.00 0.00 C ATOM 220 CE LYS A 14 7.253 -0.080 5.987 1.00 0.00 C ATOM 221 NZ LYS A 14 7.135 -1.433 6.600 1.00 0.00 N ATOM 0 H LYS A 14 3.353 0.660 1.201 1.00 0.00 H new ATOM 0 HA LYS A 14 5.449 -1.271 2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.000 1.146 3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.776 -0.172 4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.526 -0.291 3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.188 1.419 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.499 1.182 5.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.146 -0.525 5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.961 -0.083 5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.613 0.651 6.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.065 -1.737 6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.460 -1.398 7.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.797 -2.109 5.886 1.00 0.00 H new ATOM 235 N GLU A 15 3.918 -3.074 2.947 1.00 0.00 N ATOM 236 CA GLU A 15 2.991 -4.224 3.172 1.00 0.00 C ATOM 237 C GLU A 15 2.251 -4.083 4.505 1.00 0.00 C ATOM 238 O GLU A 15 2.854 -3.929 5.548 1.00 0.00 O ATOM 239 CB GLU A 15 3.900 -5.457 3.190 1.00 0.00 C ATOM 240 CG GLU A 15 3.148 -6.642 3.801 1.00 0.00 C ATOM 241 CD GLU A 15 4.052 -7.876 3.793 1.00 0.00 C ATOM 242 OE1 GLU A 15 4.938 -7.933 2.956 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.843 -8.745 4.624 1.00 0.00 O ATOM 0 H GLU A 15 4.899 -3.263 3.154 1.00 0.00 H new ATOM 0 HA GLU A 15 2.222 -4.284 2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.220 -5.700 2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.801 -5.249 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.844 -6.407 4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.238 -6.840 3.235 1.00 0.00 H new ATOM 250 N GLY A 16 0.945 -4.149 4.481 1.00 0.00 N ATOM 251 CA GLY A 16 0.176 -4.032 5.752 1.00 0.00 C ATOM 252 C GLY A 16 -1.162 -3.329 5.506 1.00 0.00 C ATOM 253 O GLY A 16 -2.202 -3.797 5.927 1.00 0.00 O ATOM 0 H GLY A 16 0.382 -4.278 3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.001 -5.023 6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.757 -3.474 6.486 1.00 0.00 H new ATOM 257 N HIS A 17 -1.151 -2.204 4.843 1.00 0.00 N ATOM 258 CA HIS A 17 -2.435 -1.482 4.594 1.00 0.00 C ATOM 259 C HIS A 17 -2.673 -1.290 3.095 1.00 0.00 C ATOM 260 O HIS A 17 -1.879 -1.697 2.271 1.00 0.00 O ATOM 261 CB HIS A 17 -2.270 -0.129 5.288 1.00 0.00 C ATOM 262 CG HIS A 17 -1.196 0.669 4.597 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.151 0.377 4.743 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.255 1.757 3.760 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.841 1.272 4.012 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.032 2.135 3.392 1.00 0.00 N ATOM 0 H HIS A 17 -0.316 -1.755 4.465 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.292 -2.038 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.213 0.418 5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.009 -0.277 6.336 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.547 -0.378 5.302 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.163 2.245 3.437 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.918 1.290 3.936 1.00 0.00 H new ATOM 274 N SER A 18 -3.765 -0.670 2.741 1.00 0.00 N ATOM 275 CA SER A 18 -4.066 -0.441 1.298 1.00 0.00 C ATOM 276 C SER A 18 -4.219 1.056 1.025 1.00 0.00 C ATOM 277 O SER A 18 -4.457 1.837 1.923 1.00 0.00 O ATOM 278 CB SER A 18 -5.388 -1.169 1.047 1.00 0.00 C ATOM 279 OG SER A 18 -6.055 -0.568 -0.053 1.00 0.00 O ATOM 0 H SER A 18 -4.465 -0.311 3.391 1.00 0.00 H new ATOM 0 HA SER A 18 -3.271 -0.805 0.647 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.202 -2.223 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.016 -1.123 1.937 1.00 0.00 H new ATOM 0 HG SER A 18 -6.901 -1.034 -0.217 1.00 0.00 H new ATOM 285 N ALA A 19 -4.078 1.459 -0.206 1.00 0.00 N ATOM 286 CA ALA A 19 -4.209 2.909 -0.542 1.00 0.00 C ATOM 287 C ALA A 19 -5.418 3.522 0.172 1.00 0.00 C ATOM 288 O ALA A 19 -5.274 4.391 1.011 1.00 0.00 O ATOM 289 CB ALA A 19 -4.422 2.939 -2.049 1.00 0.00 C ATOM 0 H ALA A 19 -3.877 0.848 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.335 3.481 -0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.528 3.972 -2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.565 2.484 -2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.325 2.382 -2.300 1.00 0.00 H new ATOM 295 N ARG A 20 -6.606 3.083 -0.161 1.00 0.00 N ATOM 296 CA ARG A 20 -7.826 3.645 0.492 1.00 0.00 C ATOM 297 C ARG A 20 -7.563 3.884 1.978 1.00 0.00 C ATOM 298 O ARG A 20 -7.946 4.895 2.533 1.00 0.00 O ATOM 299 CB ARG A 20 -8.907 2.581 0.308 1.00 0.00 C ATOM 300 CG ARG A 20 -10.271 3.178 0.660 1.00 0.00 C ATOM 301 CD ARG A 20 -11.264 2.885 -0.467 1.00 0.00 C ATOM 302 NE ARG A 20 -12.276 3.975 -0.387 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.543 3.701 -0.545 1.00 0.00 C ATOM 304 NH1 ARG A 20 -13.917 2.850 -1.462 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.437 4.281 0.210 1.00 0.00 N ATOM 0 H ARG A 20 -6.783 2.359 -0.857 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.120 4.601 0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.909 2.223 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.699 1.721 0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.634 2.756 1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.181 4.254 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.768 2.878 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.728 1.907 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.980 4.935 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.220 2.400 -2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.907 2.636 -1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.146 4.949 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.426 4.066 0.086 1.00 0.00 H new ATOM 319 N GLN A 21 -6.904 2.964 2.624 1.00 0.00 N ATOM 320 CA GLN A 21 -6.609 3.145 4.070 1.00 0.00 C ATOM 321 C GLN A 21 -5.294 3.907 4.239 1.00 0.00 C ATOM 322 O GLN A 21 -5.058 4.540 5.248 1.00 0.00 O ATOM 323 CB GLN A 21 -6.492 1.733 4.638 1.00 0.00 C ATOM 324 CG GLN A 21 -7.461 1.580 5.811 1.00 0.00 C ATOM 325 CD GLN A 21 -6.669 1.407 7.108 1.00 0.00 C ATOM 326 OE1 GLN A 21 -5.804 2.203 7.417 1.00 0.00 O ATOM 327 NE2 GLN A 21 -6.929 0.391 7.885 1.00 0.00 N ATOM 0 H GLN A 21 -6.558 2.097 2.214 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.381 3.719 4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.718 0.998 3.866 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.470 1.545 4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.106 2.456 5.880 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.109 0.719 5.651 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.655 -0.277 7.625 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.406 0.265 8.752 1.00 0.00 H new ATOM 336 N CYS A 22 -4.433 3.854 3.256 1.00 0.00 N ATOM 337 CA CYS A 22 -3.139 4.580 3.368 1.00 0.00 C ATOM 338 C CYS A 22 -3.389 6.065 3.634 1.00 0.00 C ATOM 339 O CYS A 22 -3.797 6.800 2.756 1.00 0.00 O ATOM 340 CB CYS A 22 -2.465 4.390 2.011 1.00 0.00 C ATOM 341 SG CYS A 22 -0.675 4.243 2.239 1.00 0.00 S ATOM 0 H CYS A 22 -4.571 3.341 2.385 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.525 4.208 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.854 3.497 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.691 5.234 1.360 1.00 0.00 H new ATOM 346 N ARG A 23 -3.139 6.517 4.830 1.00 0.00 N ATOM 347 CA ARG A 23 -3.355 7.961 5.127 1.00 0.00 C ATOM 348 C ARG A 23 -2.177 8.772 4.580 1.00 0.00 C ATOM 349 O ARG A 23 -2.114 9.976 4.726 1.00 0.00 O ATOM 350 CB ARG A 23 -3.424 8.057 6.652 1.00 0.00 C ATOM 351 CG ARG A 23 -2.068 7.687 7.257 1.00 0.00 C ATOM 352 CD ARG A 23 -2.017 8.150 8.716 1.00 0.00 C ATOM 353 NE ARG A 23 -1.494 6.981 9.475 1.00 0.00 N ATOM 354 CZ ARG A 23 -0.255 6.974 9.891 1.00 0.00 C ATOM 355 NH1 ARG A 23 0.055 7.547 11.022 1.00 0.00 N ATOM 356 NH2 ARG A 23 0.670 6.396 9.177 1.00 0.00 N ATOM 0 H ARG A 23 -2.797 5.955 5.610 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.262 8.354 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.701 9.068 6.950 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.197 7.389 7.033 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.914 6.609 7.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.264 8.154 6.688 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.368 9.018 8.832 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.005 8.441 9.072 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.102 6.186 9.670 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.669 7.999 11.580 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.021 7.542 11.348 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.427 5.949 8.293 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.637 6.391 9.502 1.00 0.00 H new ATOM 370 N ALA A 24 -1.247 8.111 3.942 1.00 0.00 N ATOM 371 CA ALA A 24 -0.072 8.821 3.368 1.00 0.00 C ATOM 372 C ALA A 24 -0.378 9.236 1.925 1.00 0.00 C ATOM 373 O ALA A 24 -0.587 8.396 1.071 1.00 0.00 O ATOM 374 CB ALA A 24 1.055 7.787 3.404 1.00 0.00 C ATOM 0 H ALA A 24 -1.254 7.102 3.794 1.00 0.00 H new ATOM 0 HA ALA A 24 0.188 9.727 3.915 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.965 8.227 2.997 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.231 7.476 4.434 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.773 6.920 2.807 1.00 0.00 H new ATOM 380 N PRO A 25 -0.400 10.524 1.702 1.00 0.00 N ATOM 381 CA PRO A 25 -0.694 11.057 0.345 1.00 0.00 C ATOM 382 C PRO A 25 0.466 10.768 -0.611 1.00 0.00 C ATOM 383 O PRO A 25 1.265 11.632 -0.910 1.00 0.00 O ATOM 384 CB PRO A 25 -0.851 12.558 0.579 1.00 0.00 C ATOM 385 CG PRO A 25 -0.068 12.836 1.821 1.00 0.00 C ATOM 386 CD PRO A 25 -0.151 11.595 2.672 1.00 0.00 C ATOM 0 HA PRO A 25 -1.576 10.607 -0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -0.469 13.132 -0.266 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.899 12.831 0.703 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.969 13.072 1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.476 13.697 2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.773 11.427 3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.954 11.666 3.406 1.00 0.00 H new ATOM 394 N ARG A 26 0.561 9.558 -1.094 1.00 0.00 N ATOM 395 CA ARG A 26 1.667 9.212 -2.031 1.00 0.00 C ATOM 396 C ARG A 26 2.979 9.833 -1.547 1.00 0.00 C ATOM 397 O ARG A 26 3.821 10.223 -2.333 1.00 0.00 O ATOM 398 CB ARG A 26 1.252 9.809 -3.376 1.00 0.00 C ATOM 399 CG ARG A 26 1.176 8.699 -4.427 1.00 0.00 C ATOM 400 CD ARG A 26 2.589 8.214 -4.761 1.00 0.00 C ATOM 401 NE ARG A 26 2.740 8.446 -6.225 1.00 0.00 N ATOM 402 CZ ARG A 26 3.107 9.619 -6.667 1.00 0.00 C ATOM 403 NH1 ARG A 26 4.376 9.902 -6.791 1.00 0.00 N ATOM 404 NH2 ARG A 26 2.206 10.506 -6.989 1.00 0.00 N ATOM 0 H ARG A 26 -0.080 8.794 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 26 1.830 8.136 -2.099 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.285 10.303 -3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.970 10.569 -3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.575 7.870 -4.053 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.685 9.069 -5.327 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.340 8.765 -4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.713 7.160 -4.514 1.00 0.00 H new ATOM 0 HE ARG A 26 2.557 7.688 -6.883 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.080 9.207 -6.543 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.663 10.818 -7.136 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.215 10.283 -6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.493 11.422 -7.334 1.00 0.00 H new ATOM 418 N ARG A 27 3.162 9.925 -0.258 1.00 0.00 N ATOM 419 CA ARG A 27 4.418 10.516 0.280 1.00 0.00 C ATOM 420 C ARG A 27 4.789 11.781 -0.499 1.00 0.00 C ATOM 421 O ARG A 27 5.927 11.979 -0.876 1.00 0.00 O ATOM 422 CB ARG A 27 5.479 9.434 0.084 1.00 0.00 C ATOM 423 CG ARG A 27 5.602 8.605 1.362 1.00 0.00 C ATOM 424 CD ARG A 27 6.380 9.403 2.413 1.00 0.00 C ATOM 425 NE ARG A 27 7.106 8.377 3.210 1.00 0.00 N ATOM 426 CZ ARG A 27 8.260 8.669 3.746 1.00 0.00 C ATOM 427 NH1 ARG A 27 9.134 9.367 3.074 1.00 0.00 N ATOM 428 NH2 ARG A 27 8.540 8.261 4.952 1.00 0.00 N ATOM 0 H ARG A 27 2.493 9.615 0.447 1.00 0.00 H new ATOM 0 HA ARG A 27 4.321 10.808 1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.209 8.792 -0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.438 9.890 -0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.612 8.352 1.741 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.113 7.665 1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.072 10.103 1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.709 9.989 3.041 1.00 0.00 H new ATOM 0 HE ARG A 27 6.703 7.449 3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.916 9.685 2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.036 9.595 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.858 7.714 5.477 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.442 8.489 5.371 1.00 0.00 H new ATOM 442 N GLN A 28 3.837 12.638 -0.744 1.00 0.00 N ATOM 443 CA GLN A 28 4.135 13.888 -1.498 1.00 0.00 C ATOM 444 C GLN A 28 3.173 15.001 -1.079 1.00 0.00 C ATOM 445 O GLN A 28 3.560 16.137 -0.890 1.00 0.00 O ATOM 446 CB GLN A 28 3.929 13.525 -2.970 1.00 0.00 C ATOM 447 CG GLN A 28 4.503 14.632 -3.856 1.00 0.00 C ATOM 448 CD GLN A 28 5.912 14.245 -4.307 1.00 0.00 C ATOM 449 OE1 GLN A 28 6.864 14.950 -4.034 1.00 0.00 O ATOM 450 NE2 GLN A 28 6.088 13.147 -4.989 1.00 0.00 N ATOM 0 H GLN A 28 2.865 12.527 -0.455 1.00 0.00 H new ATOM 0 HA GLN A 28 5.144 14.253 -1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.418 12.577 -3.193 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.867 13.393 -3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.862 14.787 -4.724 1.00 0.00 H new ATOM 0 HG3 GLN A 28 4.531 15.574 -3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.289 12.555 -5.218 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.024 12.880 -5.293 1.00 0.00 H new ATOM 459 N GLY A 29 1.919 14.679 -0.934 1.00 0.00 N ATOM 460 CA GLY A 29 0.926 15.712 -0.526 1.00 0.00 C ATOM 461 C GLY A 29 1.462 16.492 0.676 1.00 0.00 C ATOM 462 O GLY A 29 1.644 17.692 0.546 1.00 0.00 O ATOM 463 OXT GLY A 29 1.681 15.877 1.706 1.00 0.00 O ATOM 0 H GLY A 29 1.538 13.744 -1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.731 16.391 -1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.023 15.239 -0.272 1.00 0.00 H new TER 467 GLY A 29 HETATM 468 ZN ZN A 30 1.037 2.773 1.785 1.00 0.00 ZN