USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0956 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc=-0.00911 (180deg=-0.134) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.726 F(o=-2.2!,f=-0.73) USER MOD Single : A 27 SER OG : rot 180:sc= -0.287 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.25 K(o=-1.3,f=-5.5!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 36 SER OG : rot -85:sc= 0.653 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0777 USER MOD Single : A 45 SER OG : rot 10:sc= 0.0656 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.387 -19.690 5.445 1.00 0.00 N ATOM 2 CA GLY A 1 6.054 -19.348 5.906 1.00 0.00 C ATOM 3 C GLY A 1 5.075 -19.165 4.764 1.00 0.00 C ATOM 4 O GLY A 1 5.462 -19.187 3.596 1.00 0.00 O ATOM 0 H1 GLY A 1 7.637 -20.642 5.781 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.410 -19.673 4.405 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.071 -19.001 5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.690 -20.132 6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.100 -18.430 6.492 1.00 0.00 H new ATOM 8 N SER A 2 3.802 -18.984 5.102 1.00 0.00 N ATOM 9 CA SER A 2 2.763 -18.802 4.095 1.00 0.00 C ATOM 10 C SER A 2 1.483 -18.263 4.727 1.00 0.00 C ATOM 11 O SER A 2 1.168 -18.570 5.877 1.00 0.00 O ATOM 12 CB SER A 2 2.476 -20.125 3.383 1.00 0.00 C ATOM 13 OG SER A 2 1.451 -19.972 2.416 1.00 0.00 O ATOM 0 H SER A 2 3.466 -18.960 6.065 1.00 0.00 H new ATOM 0 HA SER A 2 3.121 -18.076 3.366 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.384 -20.487 2.901 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.182 -20.878 4.114 1.00 0.00 H new ATOM 0 HG SER A 2 1.288 -20.831 1.974 1.00 0.00 H new ATOM 19 N SER A 3 0.748 -17.458 3.966 1.00 0.00 N ATOM 20 CA SER A 3 -0.496 -16.872 4.452 1.00 0.00 C ATOM 21 C SER A 3 -1.465 -16.623 3.300 1.00 0.00 C ATOM 22 O SER A 3 -1.136 -16.853 2.137 1.00 0.00 O ATOM 23 CB SER A 3 -0.214 -15.562 5.189 1.00 0.00 C ATOM 24 OG SER A 3 0.196 -14.548 4.288 1.00 0.00 O ATOM 0 H SER A 3 0.992 -17.197 3.011 1.00 0.00 H new ATOM 0 HA SER A 3 -0.955 -17.578 5.144 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.109 -15.240 5.721 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.561 -15.722 5.938 1.00 0.00 H new ATOM 0 HG SER A 3 0.368 -13.720 4.784 1.00 0.00 H new ATOM 30 N GLY A 4 -2.662 -16.150 3.634 1.00 0.00 N ATOM 31 CA GLY A 4 -3.661 -15.877 2.617 1.00 0.00 C ATOM 32 C GLY A 4 -5.042 -16.359 3.018 1.00 0.00 C ATOM 33 O GLY A 4 -5.425 -17.488 2.715 1.00 0.00 O ATOM 0 H GLY A 4 -2.958 -15.951 4.590 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.695 -14.805 2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.367 -16.359 1.685 1.00 0.00 H new ATOM 37 N SER A 5 -5.791 -15.500 3.702 1.00 0.00 N ATOM 38 CA SER A 5 -7.135 -15.845 4.150 1.00 0.00 C ATOM 39 C SER A 5 -8.121 -15.809 2.986 1.00 0.00 C ATOM 40 O SER A 5 -7.922 -15.084 2.012 1.00 0.00 O ATOM 41 CB SER A 5 -7.591 -14.886 5.250 1.00 0.00 C ATOM 42 OG SER A 5 -7.623 -13.549 4.780 1.00 0.00 O ATOM 0 H SER A 5 -5.490 -14.560 3.958 1.00 0.00 H new ATOM 0 HA SER A 5 -7.109 -16.858 4.550 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.582 -15.175 5.601 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.916 -14.959 6.103 1.00 0.00 H new ATOM 0 HG SER A 5 -7.919 -12.956 5.501 1.00 0.00 H new ATOM 48 N SER A 6 -9.186 -16.597 3.097 1.00 0.00 N ATOM 49 CA SER A 6 -10.202 -16.659 2.053 1.00 0.00 C ATOM 50 C SER A 6 -11.543 -16.145 2.569 1.00 0.00 C ATOM 51 O SER A 6 -12.592 -16.724 2.289 1.00 0.00 O ATOM 52 CB SER A 6 -10.355 -18.094 1.545 1.00 0.00 C ATOM 53 OG SER A 6 -10.713 -18.972 2.598 1.00 0.00 O ATOM 0 H SER A 6 -9.367 -17.201 3.899 1.00 0.00 H new ATOM 0 HA SER A 6 -9.880 -16.022 1.229 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.115 -18.128 0.765 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.420 -18.425 1.093 1.00 0.00 H new ATOM 0 HG SER A 6 -10.806 -19.882 2.247 1.00 0.00 H new ATOM 59 N GLY A 7 -11.499 -15.052 3.326 1.00 0.00 N ATOM 60 CA GLY A 7 -12.716 -14.478 3.869 1.00 0.00 C ATOM 61 C GLY A 7 -12.477 -13.742 5.173 1.00 0.00 C ATOM 62 O GLY A 7 -11.338 -13.422 5.516 1.00 0.00 O ATOM 0 H GLY A 7 -10.643 -14.555 3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.147 -13.791 3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.447 -15.270 4.031 1.00 0.00 H new ATOM 66 N THR A 8 -13.554 -13.470 5.903 1.00 0.00 N ATOM 67 CA THR A 8 -13.457 -12.765 7.175 1.00 0.00 C ATOM 68 C THR A 8 -12.540 -11.552 7.063 1.00 0.00 C ATOM 69 O THR A 8 -11.759 -11.266 7.969 1.00 0.00 O ATOM 70 CB THR A 8 -12.934 -13.688 8.291 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.678 -14.912 8.303 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.042 -13.011 9.649 1.00 0.00 C ATOM 0 H THR A 8 -14.504 -13.727 5.635 1.00 0.00 H new ATOM 0 HA THR A 8 -14.464 -12.434 7.430 1.00 0.00 H new ATOM 0 HB THR A 8 -11.884 -13.902 8.092 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.338 -15.494 9.014 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.667 -13.682 10.421 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.452 -12.095 9.647 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.085 -12.770 9.854 1.00 0.00 H new ATOM 80 N GLY A 9 -12.640 -10.841 5.944 1.00 0.00 N ATOM 81 CA GLY A 9 -11.814 -9.667 5.734 1.00 0.00 C ATOM 82 C GLY A 9 -11.012 -9.744 4.450 1.00 0.00 C ATOM 83 O GLY A 9 -10.673 -10.833 3.987 1.00 0.00 O ATOM 0 H GLY A 9 -13.279 -11.058 5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.448 -8.780 5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.133 -9.550 6.577 1.00 0.00 H new ATOM 87 N GLU A 10 -10.710 -8.585 3.872 1.00 0.00 N ATOM 88 CA GLU A 10 -9.945 -8.527 2.632 1.00 0.00 C ATOM 89 C GLU A 10 -8.640 -7.763 2.833 1.00 0.00 C ATOM 90 O GLU A 10 -8.642 -6.611 3.267 1.00 0.00 O ATOM 91 CB GLU A 10 -10.772 -7.865 1.528 1.00 0.00 C ATOM 92 CG GLU A 10 -11.114 -6.412 1.812 1.00 0.00 C ATOM 93 CD GLU A 10 -12.120 -5.847 0.829 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.227 -6.415 0.721 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.802 -4.837 0.167 1.00 0.00 O ATOM 0 H GLU A 10 -10.983 -7.675 4.242 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.705 -9.548 2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.222 -7.923 0.589 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.696 -8.427 1.391 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.512 -6.327 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.203 -5.815 1.777 1.00 0.00 H new ATOM 102 N LYS A 11 -7.526 -8.414 2.515 1.00 0.00 N ATOM 103 CA LYS A 11 -6.212 -7.798 2.659 1.00 0.00 C ATOM 104 C LYS A 11 -5.423 -7.889 1.357 1.00 0.00 C ATOM 105 O LYS A 11 -4.255 -8.280 1.337 1.00 0.00 O ATOM 106 CB LYS A 11 -5.431 -8.471 3.790 1.00 0.00 C ATOM 107 CG LYS A 11 -5.387 -9.986 3.680 1.00 0.00 C ATOM 108 CD LYS A 11 -4.693 -10.612 4.878 1.00 0.00 C ATOM 109 CE LYS A 11 -3.197 -10.758 4.641 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.449 -10.935 5.917 1.00 0.00 N ATOM 0 H LYS A 11 -7.507 -9.368 2.156 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.357 -6.745 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.411 -8.086 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.881 -8.197 4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.402 -10.376 3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.865 -10.270 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.864 -9.997 5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.128 -11.591 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.014 -11.613 3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.824 -9.876 4.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.434 -11.031 5.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.603 -10.107 6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.787 -11.791 6.402 1.00 0.00 H new ATOM 124 N PRO A 12 -6.072 -7.519 0.243 1.00 0.00 N ATOM 125 CA PRO A 12 -5.448 -7.548 -1.083 1.00 0.00 C ATOM 126 C PRO A 12 -4.369 -6.482 -1.240 1.00 0.00 C ATOM 127 O PRO A 12 -3.766 -6.348 -2.305 1.00 0.00 O ATOM 128 CB PRO A 12 -6.618 -7.269 -2.031 1.00 0.00 C ATOM 129 CG PRO A 12 -7.600 -6.511 -1.207 1.00 0.00 C ATOM 130 CD PRO A 12 -7.464 -7.042 0.193 1.00 0.00 C ATOM 0 HA PRO A 12 -4.942 -8.494 -1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.297 -6.690 -2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.050 -8.195 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.394 -5.441 -1.240 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.614 -6.652 -1.581 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.650 -6.267 0.937 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.172 -7.847 0.388 1.00 0.00 H new ATOM 138 N TYR A 13 -4.131 -5.727 -0.174 1.00 0.00 N ATOM 139 CA TYR A 13 -3.125 -4.671 -0.195 1.00 0.00 C ATOM 140 C TYR A 13 -1.826 -5.144 0.451 1.00 0.00 C ATOM 141 O TYR A 13 -1.841 -5.793 1.496 1.00 0.00 O ATOM 142 CB TYR A 13 -3.645 -3.428 0.530 1.00 0.00 C ATOM 143 CG TYR A 13 -5.024 -2.998 0.081 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.164 -3.552 0.649 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.185 -2.039 -0.911 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.426 -3.163 0.242 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.443 -1.643 -1.323 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.560 -2.208 -0.744 1.00 0.00 C ATOM 149 OH TYR A 13 -8.814 -1.817 -1.153 1.00 0.00 O ATOM 0 H TYR A 13 -4.620 -5.826 0.715 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.922 -4.418 -1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.666 -3.625 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.947 -2.606 0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.062 -4.299 1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.313 -1.596 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.302 -3.604 0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.551 -0.895 -2.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.732 -1.136 -1.853 1.00 0.00 H new ATOM 159 N GLU A 14 -0.704 -4.812 -0.181 1.00 0.00 N ATOM 160 CA GLU A 14 0.604 -5.202 0.332 1.00 0.00 C ATOM 161 C GLU A 14 1.682 -4.225 -0.129 1.00 0.00 C ATOM 162 O GLU A 14 1.607 -3.672 -1.227 1.00 0.00 O ATOM 163 CB GLU A 14 0.954 -6.619 -0.128 1.00 0.00 C ATOM 164 CG GLU A 14 2.306 -7.103 0.370 1.00 0.00 C ATOM 165 CD GLU A 14 2.648 -8.493 -0.131 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.237 -8.836 -1.259 1.00 0.00 O ATOM 167 OE2 GLU A 14 3.327 -9.238 0.606 1.00 0.00 O ATOM 0 H GLU A 14 -0.675 -4.275 -1.048 1.00 0.00 H new ATOM 0 HA GLU A 14 0.561 -5.181 1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.181 -7.306 0.218 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.944 -6.651 -1.217 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.079 -6.405 0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.309 -7.103 1.460 1.00 0.00 H new ATOM 174 N CYS A 15 2.685 -4.017 0.718 1.00 0.00 N ATOM 175 CA CYS A 15 3.778 -3.107 0.401 1.00 0.00 C ATOM 176 C CYS A 15 4.728 -3.732 -0.617 1.00 0.00 C ATOM 177 O CYS A 15 4.533 -4.869 -1.048 1.00 0.00 O ATOM 178 CB CYS A 15 4.546 -2.737 1.671 1.00 0.00 C ATOM 179 SG CYS A 15 5.315 -1.086 1.621 1.00 0.00 S ATOM 0 H CYS A 15 2.763 -4.467 1.630 1.00 0.00 H new ATOM 0 HA CYS A 15 3.351 -2.203 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.865 -2.783 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.322 -3.483 1.843 1.00 0.00 H new ATOM 184 N ASP A 16 5.756 -2.981 -0.997 1.00 0.00 N ATOM 185 CA ASP A 16 6.737 -3.462 -1.963 1.00 0.00 C ATOM 186 C ASP A 16 8.140 -3.454 -1.363 1.00 0.00 C ATOM 187 O ASP A 16 9.033 -4.158 -1.835 1.00 0.00 O ATOM 188 CB ASP A 16 6.705 -2.600 -3.226 1.00 0.00 C ATOM 189 CG ASP A 16 5.314 -2.497 -3.822 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.772 -3.539 -4.245 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.769 -1.374 -3.865 1.00 0.00 O ATOM 0 H ASP A 16 5.932 -2.038 -0.651 1.00 0.00 H new ATOM 0 HA ASP A 16 6.479 -4.488 -2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.071 -1.601 -2.990 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.384 -3.021 -3.967 1.00 0.00 H new ATOM 196 N VAL A 17 8.327 -2.651 -0.320 1.00 0.00 N ATOM 197 CA VAL A 17 9.620 -2.551 0.346 1.00 0.00 C ATOM 198 C VAL A 17 9.729 -3.553 1.489 1.00 0.00 C ATOM 199 O VAL A 17 10.747 -4.230 1.643 1.00 0.00 O ATOM 200 CB VAL A 17 9.861 -1.133 0.896 1.00 0.00 C ATOM 201 CG1 VAL A 17 11.176 -1.071 1.657 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.840 -0.114 -0.234 1.00 0.00 C ATOM 0 H VAL A 17 7.599 -2.060 0.082 1.00 0.00 H new ATOM 0 HA VAL A 17 10.379 -2.775 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 17 9.057 -0.889 1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.329 -0.061 2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 17 11.147 -1.773 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.996 -1.334 0.989 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.012 0.883 0.172 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.623 -0.353 -0.954 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.870 -0.141 -0.731 1.00 0.00 H new ATOM 212 N CYS A 18 8.673 -3.645 2.291 1.00 0.00 N ATOM 213 CA CYS A 18 8.648 -4.564 3.422 1.00 0.00 C ATOM 214 C CYS A 18 7.579 -5.636 3.229 1.00 0.00 C ATOM 215 O CYS A 18 7.432 -6.537 4.055 1.00 0.00 O ATOM 216 CB CYS A 18 8.390 -3.799 4.722 1.00 0.00 C ATOM 217 SG CYS A 18 6.848 -2.831 4.721 1.00 0.00 S ATOM 0 H CYS A 18 7.823 -3.093 2.178 1.00 0.00 H new ATOM 0 HA CYS A 18 9.620 -5.053 3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.360 -4.509 5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.228 -3.127 4.908 1.00 0.00 H new ATOM 222 N ARG A 19 6.836 -5.531 2.132 1.00 0.00 N ATOM 223 CA ARG A 19 5.780 -6.490 1.830 1.00 0.00 C ATOM 224 C ARG A 19 4.856 -6.676 3.030 1.00 0.00 C ATOM 225 O ARG A 19 4.522 -7.802 3.402 1.00 0.00 O ATOM 226 CB ARG A 19 6.384 -7.835 1.424 1.00 0.00 C ATOM 227 CG ARG A 19 7.395 -7.732 0.293 1.00 0.00 C ATOM 228 CD ARG A 19 6.781 -7.101 -0.946 1.00 0.00 C ATOM 229 NE ARG A 19 7.668 -7.193 -2.103 1.00 0.00 N ATOM 230 CZ ARG A 19 7.765 -8.273 -2.871 1.00 0.00 C ATOM 231 NH1 ARG A 19 7.034 -9.346 -2.606 1.00 0.00 N ATOM 232 NH2 ARG A 19 8.595 -8.280 -3.906 1.00 0.00 N ATOM 0 H ARG A 19 6.946 -4.792 1.438 1.00 0.00 H new ATOM 0 HA ARG A 19 5.194 -6.098 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.867 -8.284 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.581 -8.508 1.122 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.249 -7.139 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.772 -8.725 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.836 -7.594 -1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.554 -6.054 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 19 8.244 -6.384 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.395 -9.344 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.110 -10.174 -3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.159 -7.456 -4.113 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.669 -9.110 -4.495 1.00 0.00 H new ATOM 246 N LYS A 20 4.445 -5.565 3.632 1.00 0.00 N ATOM 247 CA LYS A 20 3.559 -5.605 4.790 1.00 0.00 C ATOM 248 C LYS A 20 2.112 -5.823 4.360 1.00 0.00 C ATOM 249 O LYS A 20 1.794 -5.773 3.172 1.00 0.00 O ATOM 250 CB LYS A 20 3.674 -4.306 5.590 1.00 0.00 C ATOM 251 CG LYS A 20 3.156 -4.420 7.013 1.00 0.00 C ATOM 252 CD LYS A 20 3.811 -3.401 7.930 1.00 0.00 C ATOM 253 CE LYS A 20 3.243 -3.471 9.339 1.00 0.00 C ATOM 254 NZ LYS A 20 1.822 -3.027 9.387 1.00 0.00 N ATOM 0 H LYS A 20 4.711 -4.626 3.337 1.00 0.00 H new ATOM 0 HA LYS A 20 3.862 -6.441 5.420 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.719 -3.997 5.616 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.122 -3.521 5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.076 -4.275 7.020 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.346 -5.425 7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.886 -3.577 7.961 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.663 -2.399 7.527 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.317 -4.493 9.710 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.841 -2.847 10.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.533 -2.894 10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.722 -2.128 8.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.218 -3.748 8.944 1.00 0.00 H new ATOM 268 N ALA A 21 1.240 -6.062 5.333 1.00 0.00 N ATOM 269 CA ALA A 21 -0.174 -6.284 5.055 1.00 0.00 C ATOM 270 C ALA A 21 -1.037 -5.214 5.714 1.00 0.00 C ATOM 271 O ALA A 21 -0.770 -4.793 6.840 1.00 0.00 O ATOM 272 CB ALA A 21 -0.594 -7.668 5.527 1.00 0.00 C ATOM 0 H ALA A 21 1.488 -6.107 6.321 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.321 -6.220 3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.652 -7.820 5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.006 -8.424 5.006 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.425 -7.753 6.600 1.00 0.00 H new ATOM 278 N PHE A 22 -2.073 -4.777 5.006 1.00 0.00 N ATOM 279 CA PHE A 22 -2.975 -3.754 5.521 1.00 0.00 C ATOM 280 C PHE A 22 -4.429 -4.114 5.231 1.00 0.00 C ATOM 281 O PHE A 22 -4.710 -5.016 4.442 1.00 0.00 O ATOM 282 CB PHE A 22 -2.642 -2.393 4.906 1.00 0.00 C ATOM 283 CG PHE A 22 -1.207 -1.987 5.089 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.230 -2.433 4.214 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.836 -1.160 6.137 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.091 -2.062 4.380 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.483 -0.785 6.307 1.00 0.00 C ATOM 288 CZ PHE A 22 1.448 -1.237 5.428 1.00 0.00 C ATOM 0 H PHE A 22 -2.309 -5.116 4.073 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.842 -3.699 6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.871 -2.419 3.841 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.285 -1.635 5.352 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.504 -3.078 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.586 -0.805 6.828 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.843 -2.417 3.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.759 -0.139 7.127 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.480 -0.946 5.560 1.00 0.00 H new ATOM 298 N SER A 23 -5.349 -3.402 5.874 1.00 0.00 N ATOM 299 CA SER A 23 -6.774 -3.649 5.689 1.00 0.00 C ATOM 300 C SER A 23 -7.488 -2.384 5.222 1.00 0.00 C ATOM 301 O SER A 23 -8.633 -2.129 5.597 1.00 0.00 O ATOM 302 CB SER A 23 -7.400 -4.150 6.992 1.00 0.00 C ATOM 303 OG SER A 23 -7.229 -3.207 8.036 1.00 0.00 O ATOM 0 H SER A 23 -5.133 -2.649 6.528 1.00 0.00 H new ATOM 0 HA SER A 23 -6.888 -4.415 4.922 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.463 -4.339 6.839 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.945 -5.099 7.277 1.00 0.00 H new ATOM 0 HG SER A 23 -7.639 -3.550 8.857 1.00 0.00 H new ATOM 309 N HIS A 24 -6.803 -1.594 4.401 1.00 0.00 N ATOM 310 CA HIS A 24 -7.371 -0.355 3.881 1.00 0.00 C ATOM 311 C HIS A 24 -6.455 0.263 2.829 1.00 0.00 C ATOM 312 O HIS A 24 -5.332 0.669 3.131 1.00 0.00 O ATOM 313 CB HIS A 24 -7.605 0.639 5.018 1.00 0.00 C ATOM 314 CG HIS A 24 -8.757 1.565 4.776 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.897 2.307 3.622 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.829 1.866 5.547 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.003 3.026 3.694 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.587 2.776 4.852 1.00 0.00 N ATOM 0 H HIS A 24 -5.854 -1.790 4.082 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.326 -0.590 3.412 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.781 0.087 5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.700 1.229 5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.047 1.465 6.526 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.367 3.703 2.935 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.460 3.192 5.177 1.00 0.00 H new ATOM 326 N HIS A 25 -6.941 0.330 1.594 1.00 0.00 N ATOM 327 CA HIS A 25 -6.165 0.899 0.497 1.00 0.00 C ATOM 328 C HIS A 25 -5.294 2.051 0.988 1.00 0.00 C ATOM 329 O HIS A 25 -4.097 2.099 0.708 1.00 0.00 O ATOM 330 CB HIS A 25 -7.095 1.385 -0.615 1.00 0.00 C ATOM 331 CG HIS A 25 -6.371 1.938 -1.803 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.334 2.805 -1.883 1.00 0.00 N flip ATOM 333 CD2 HIS A 25 -6.694 1.608 -3.102 1.00 0.00 C flip ATOM 334 CE1 HIS A 25 -5.052 2.980 -3.215 1.00 0.00 C flip ATOM 335 NE2 HIS A 25 -5.886 2.247 -3.930 1.00 0.00 N flip ATOM 0 H HIS A 25 -7.868 -0.002 1.327 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.515 0.119 0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.726 0.557 -0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.757 2.152 -0.214 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.484 0.933 -3.397 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.274 3.614 -3.614 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.904 2.185 -4.948 1.00 0.00 H new ATOM 343 N ALA A 26 -5.903 2.976 1.722 1.00 0.00 N ATOM 344 CA ALA A 26 -5.183 4.127 2.252 1.00 0.00 C ATOM 345 C ALA A 26 -4.120 3.694 3.256 1.00 0.00 C ATOM 346 O ALA A 26 -2.976 4.144 3.196 1.00 0.00 O ATOM 347 CB ALA A 26 -6.153 5.106 2.897 1.00 0.00 C ATOM 0 H ALA A 26 -6.894 2.951 1.963 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.681 4.624 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.601 5.961 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.873 5.449 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.681 4.611 3.712 1.00 0.00 H new ATOM 353 N SER A 27 -4.506 2.818 4.179 1.00 0.00 N ATOM 354 CA SER A 27 -3.586 2.328 5.199 1.00 0.00 C ATOM 355 C SER A 27 -2.272 1.872 4.572 1.00 0.00 C ATOM 356 O SER A 27 -1.252 1.759 5.254 1.00 0.00 O ATOM 357 CB SER A 27 -4.222 1.173 5.975 1.00 0.00 C ATOM 358 OG SER A 27 -5.168 1.650 6.916 1.00 0.00 O ATOM 0 H SER A 27 -5.449 2.434 4.241 1.00 0.00 H new ATOM 0 HA SER A 27 -3.375 3.147 5.887 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.709 0.489 5.280 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.446 0.606 6.490 1.00 0.00 H new ATOM 0 HG SER A 27 -5.561 0.892 7.397 1.00 0.00 H new ATOM 364 N LEU A 28 -2.304 1.613 3.270 1.00 0.00 N ATOM 365 CA LEU A 28 -1.116 1.169 2.549 1.00 0.00 C ATOM 366 C LEU A 28 -0.311 2.361 2.040 1.00 0.00 C ATOM 367 O LEU A 28 0.887 2.474 2.302 1.00 0.00 O ATOM 368 CB LEU A 28 -1.512 0.269 1.377 1.00 0.00 C ATOM 369 CG LEU A 28 -0.362 -0.276 0.531 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.458 -1.279 1.327 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.894 -0.913 -0.745 1.00 0.00 C ATOM 0 H LEU A 28 -3.139 1.703 2.692 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.493 0.601 3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.080 -0.575 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.182 0.829 0.725 1.00 0.00 H new ATOM 0 HG LEU A 28 0.287 0.556 0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.272 -1.656 0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.870 -0.792 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.179 -2.109 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.061 -1.296 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.565 -1.733 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.437 -0.167 -1.325 1.00 0.00 H new ATOM 383 N THR A 29 -0.978 3.251 1.312 1.00 0.00 N ATOM 384 CA THR A 29 -0.326 4.436 0.767 1.00 0.00 C ATOM 385 C THR A 29 0.276 5.291 1.876 1.00 0.00 C ATOM 386 O THR A 29 1.394 5.789 1.749 1.00 0.00 O ATOM 387 CB THR A 29 -1.311 5.293 -0.050 1.00 0.00 C ATOM 388 OG1 THR A 29 -0.598 6.065 -1.023 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.104 6.220 0.858 1.00 0.00 C ATOM 0 H THR A 29 -1.970 3.174 1.086 1.00 0.00 H new ATOM 0 HA THR A 29 0.470 4.085 0.110 1.00 0.00 H new ATOM 0 HB THR A 29 -2.007 4.624 -0.556 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.231 6.606 -1.539 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.793 6.815 0.258 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.668 5.628 1.579 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.420 6.882 1.389 1.00 0.00 H new ATOM 397 N GLN A 30 -0.473 5.456 2.962 1.00 0.00 N ATOM 398 CA GLN A 30 -0.011 6.252 4.093 1.00 0.00 C ATOM 399 C GLN A 30 1.325 5.734 4.615 1.00 0.00 C ATOM 400 O GLN A 30 2.215 6.514 4.955 1.00 0.00 O ATOM 401 CB GLN A 30 -1.051 6.234 5.215 1.00 0.00 C ATOM 402 CG GLN A 30 -0.934 5.029 6.134 1.00 0.00 C ATOM 403 CD GLN A 30 -1.805 5.150 7.369 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.942 4.679 7.389 1.00 0.00 O ATOM 405 NE2 GLN A 30 -1.274 5.785 8.408 1.00 0.00 N ATOM 0 H GLN A 30 -1.401 5.050 3.082 1.00 0.00 H new ATOM 0 HA GLN A 30 0.127 7.277 3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.950 7.143 5.807 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.048 6.249 4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.212 4.130 5.585 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.106 4.908 6.438 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.327 6.160 8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.813 5.898 9.267 1.00 0.00 H new ATOM 414 N HIS A 31 1.459 4.412 4.675 1.00 0.00 N ATOM 415 CA HIS A 31 2.687 3.790 5.155 1.00 0.00 C ATOM 416 C HIS A 31 3.800 3.912 4.118 1.00 0.00 C ATOM 417 O HIS A 31 4.919 4.310 4.440 1.00 0.00 O ATOM 418 CB HIS A 31 2.442 2.317 5.485 1.00 0.00 C ATOM 419 CG HIS A 31 3.667 1.464 5.362 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.631 1.385 6.344 1.00 0.00 N ATOM 421 CD2 HIS A 31 4.080 0.647 4.364 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.586 0.559 5.956 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.275 0.097 4.758 1.00 0.00 N ATOM 0 H HIS A 31 0.732 3.752 4.397 1.00 0.00 H new ATOM 0 HA HIS A 31 2.999 4.311 6.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.056 2.240 6.502 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.670 1.928 4.821 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.610 1.886 7.232 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.566 0.463 3.432 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.470 0.305 6.522 1.00 0.00 H new ATOM 431 N GLN A 32 3.483 3.568 2.874 1.00 0.00 N ATOM 432 CA GLN A 32 4.457 3.638 1.791 1.00 0.00 C ATOM 433 C GLN A 32 5.342 4.872 1.934 1.00 0.00 C ATOM 434 O GLN A 32 6.513 4.855 1.555 1.00 0.00 O ATOM 435 CB GLN A 32 3.745 3.661 0.437 1.00 0.00 C ATOM 436 CG GLN A 32 3.370 2.280 -0.076 1.00 0.00 C ATOM 437 CD GLN A 32 2.931 2.297 -1.527 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.617 3.351 -2.081 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.906 1.125 -2.152 1.00 0.00 N ATOM 0 H GLN A 32 2.560 3.238 2.591 1.00 0.00 H new ATOM 0 HA GLN A 32 5.089 2.751 1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.842 4.266 0.521 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.389 4.149 -0.295 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.224 1.611 0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.566 1.874 0.538 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.174 0.276 -1.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.618 1.074 -3.129 1.00 0.00 H new ATOM 448 N ARG A 33 4.775 5.940 2.484 1.00 0.00 N ATOM 449 CA ARG A 33 5.512 7.183 2.676 1.00 0.00 C ATOM 450 C ARG A 33 6.867 6.917 3.326 1.00 0.00 C ATOM 451 O ARG A 33 7.892 7.436 2.884 1.00 0.00 O ATOM 452 CB ARG A 33 4.703 8.154 3.538 1.00 0.00 C ATOM 453 CG ARG A 33 3.645 8.921 2.762 1.00 0.00 C ATOM 454 CD ARG A 33 2.840 9.835 3.672 1.00 0.00 C ATOM 455 NE ARG A 33 3.573 11.051 4.014 1.00 0.00 N ATOM 456 CZ ARG A 33 3.040 12.067 4.685 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.777 12.013 5.083 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.772 13.140 4.958 1.00 0.00 N ATOM 0 H ARG A 33 3.807 5.970 2.805 1.00 0.00 H new ATOM 0 HA ARG A 33 5.679 7.631 1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.220 7.598 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.384 8.864 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.123 9.512 1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.976 8.218 2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.904 10.102 3.181 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.580 9.300 4.585 1.00 0.00 H new ATOM 0 HE ARG A 33 4.547 11.125 3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.211 11.190 4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.371 12.794 5.598 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.744 13.185 4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.362 13.919 5.473 1.00 0.00 H new ATOM 472 N VAL A 34 6.863 6.105 4.378 1.00 0.00 N ATOM 473 CA VAL A 34 8.091 5.769 5.089 1.00 0.00 C ATOM 474 C VAL A 34 9.221 5.453 4.115 1.00 0.00 C ATOM 475 O VAL A 34 10.370 5.834 4.336 1.00 0.00 O ATOM 476 CB VAL A 34 7.885 4.565 6.027 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.801 4.866 7.051 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.543 3.318 5.226 1.00 0.00 C ATOM 0 H VAL A 34 6.023 5.668 4.757 1.00 0.00 H new ATOM 0 HA VAL A 34 8.361 6.641 5.684 1.00 0.00 H new ATOM 0 HB VAL A 34 8.816 4.380 6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.669 4.004 7.705 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.093 5.732 7.646 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.864 5.078 6.537 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.401 2.477 5.905 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.626 3.488 4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.357 3.094 4.536 1.00 0.00 H new ATOM 488 N HIS A 35 8.886 4.753 3.036 1.00 0.00 N ATOM 489 CA HIS A 35 9.872 4.385 2.026 1.00 0.00 C ATOM 490 C HIS A 35 10.011 5.484 0.977 1.00 0.00 C ATOM 491 O HIS A 35 10.192 5.205 -0.208 1.00 0.00 O ATOM 492 CB HIS A 35 9.480 3.069 1.354 1.00 0.00 C ATOM 493 CG HIS A 35 9.040 2.012 2.320 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.822 1.579 3.370 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.890 1.301 2.390 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.173 0.646 4.044 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.998 0.459 3.470 1.00 0.00 N ATOM 0 H HIS A 35 7.939 4.429 2.838 1.00 0.00 H new ATOM 0 HA HIS A 35 10.834 4.257 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.675 3.259 0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.329 2.696 0.781 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.756 1.925 3.592 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.045 1.381 1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.541 0.125 4.916 1.00 0.00 H new ATOM 505 N SER A 36 9.923 6.734 1.421 1.00 0.00 N ATOM 506 CA SER A 36 10.034 7.875 0.519 1.00 0.00 C ATOM 507 C SER A 36 11.479 8.357 0.428 1.00 0.00 C ATOM 508 O SER A 36 11.969 8.681 -0.652 1.00 0.00 O ATOM 509 CB SER A 36 9.133 9.016 0.994 1.00 0.00 C ATOM 510 OG SER A 36 9.540 9.493 2.265 1.00 0.00 O ATOM 0 H SER A 36 9.775 6.982 2.399 1.00 0.00 H new ATOM 0 HA SER A 36 9.713 7.556 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.161 9.831 0.270 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.100 8.671 1.045 1.00 0.00 H new ATOM 0 HG SER A 36 9.130 8.946 2.967 1.00 0.00 H new ATOM 516 N GLY A 37 12.155 8.400 1.572 1.00 0.00 N ATOM 517 CA GLY A 37 13.537 8.843 1.600 1.00 0.00 C ATOM 518 C GLY A 37 13.680 10.261 2.115 1.00 0.00 C ATOM 519 O GLY A 37 13.279 11.214 1.446 1.00 0.00 O ATOM 0 H GLY A 37 11.771 8.136 2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.118 8.170 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.956 8.780 0.596 1.00 0.00 H new ATOM 523 N GLU A 38 14.252 10.402 3.307 1.00 0.00 N ATOM 524 CA GLU A 38 14.444 11.716 3.910 1.00 0.00 C ATOM 525 C GLU A 38 15.812 12.286 3.547 1.00 0.00 C ATOM 526 O GLU A 38 16.491 12.883 4.384 1.00 0.00 O ATOM 527 CB GLU A 38 14.303 11.628 5.431 1.00 0.00 C ATOM 528 CG GLU A 38 13.793 12.908 6.070 1.00 0.00 C ATOM 529 CD GLU A 38 14.873 13.964 6.204 1.00 0.00 C ATOM 530 OE1 GLU A 38 15.892 13.690 6.872 1.00 0.00 O ATOM 531 OE2 GLU A 38 14.699 15.065 5.640 1.00 0.00 O ATOM 0 H GLU A 38 14.590 9.624 3.873 1.00 0.00 H new ATOM 0 HA GLU A 38 13.676 12.384 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.623 10.813 5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.272 11.377 5.863 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.973 13.306 5.472 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.388 12.681 7.056 1.00 0.00 H new ATOM 538 N LYS A 39 16.211 12.098 2.294 1.00 0.00 N ATOM 539 CA LYS A 39 17.497 12.594 1.818 1.00 0.00 C ATOM 540 C LYS A 39 17.506 12.710 0.297 1.00 0.00 C ATOM 541 O LYS A 39 16.796 11.993 -0.408 1.00 0.00 O ATOM 542 CB LYS A 39 18.626 11.667 2.276 1.00 0.00 C ATOM 543 CG LYS A 39 18.536 10.267 1.696 1.00 0.00 C ATOM 544 CD LYS A 39 19.727 9.416 2.105 1.00 0.00 C ATOM 545 CE LYS A 39 19.638 8.015 1.519 1.00 0.00 C ATOM 546 NZ LYS A 39 20.963 7.335 1.506 1.00 0.00 N ATOM 0 H LYS A 39 15.662 11.606 1.589 1.00 0.00 H new ATOM 0 HA LYS A 39 17.655 13.586 2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.583 12.107 1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.613 11.602 3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.615 9.791 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.486 10.325 0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.648 9.893 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.775 9.354 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.931 7.422 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.248 8.070 0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.861 6.383 1.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.631 7.887 0.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.324 7.259 2.478 1.00 0.00 H new ATOM 560 N PRO A 40 18.330 13.633 -0.222 1.00 0.00 N ATOM 561 CA PRO A 40 18.452 13.862 -1.665 1.00 0.00 C ATOM 562 C PRO A 40 19.140 12.704 -2.380 1.00 0.00 C ATOM 563 O PRO A 40 19.273 12.708 -3.603 1.00 0.00 O ATOM 564 CB PRO A 40 19.308 15.128 -1.751 1.00 0.00 C ATOM 565 CG PRO A 40 20.093 15.142 -0.485 1.00 0.00 C ATOM 566 CD PRO A 40 19.205 14.522 0.559 1.00 0.00 C ATOM 0 HA PRO A 40 17.479 13.955 -2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.963 15.105 -2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.688 16.020 -1.842 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.020 14.578 -0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.369 16.159 -0.208 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.782 13.969 1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.633 15.276 1.099 1.00 0.00 H new ATOM 574 N SER A 41 19.576 11.713 -1.608 1.00 0.00 N ATOM 575 CA SER A 41 20.253 10.550 -2.168 1.00 0.00 C ATOM 576 C SER A 41 19.324 9.340 -2.193 1.00 0.00 C ATOM 577 O SER A 41 18.287 9.326 -1.531 1.00 0.00 O ATOM 578 CB SER A 41 21.510 10.225 -1.357 1.00 0.00 C ATOM 579 OG SER A 41 22.467 11.265 -1.461 1.00 0.00 O ATOM 0 H SER A 41 19.472 11.693 -0.593 1.00 0.00 H new ATOM 0 HA SER A 41 20.541 10.787 -3.192 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.243 10.075 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.944 9.290 -1.712 1.00 0.00 H new ATOM 0 HG SER A 41 23.260 11.034 -0.933 1.00 0.00 H new ATOM 585 N GLY A 42 19.705 8.325 -2.963 1.00 0.00 N ATOM 586 CA GLY A 42 18.896 7.124 -3.062 1.00 0.00 C ATOM 587 C GLY A 42 18.432 6.852 -4.479 1.00 0.00 C ATOM 588 O GLY A 42 18.281 7.765 -5.292 1.00 0.00 O ATOM 0 H GLY A 42 20.559 8.313 -3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.472 6.271 -2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.027 7.220 -2.411 1.00 0.00 H new ATOM 592 N PRO A 43 18.199 5.569 -4.794 1.00 0.00 N ATOM 593 CA PRO A 43 17.748 5.150 -6.124 1.00 0.00 C ATOM 594 C PRO A 43 16.315 5.583 -6.413 1.00 0.00 C ATOM 595 O PRO A 43 15.702 6.301 -5.624 1.00 0.00 O ATOM 596 CB PRO A 43 17.844 3.623 -6.066 1.00 0.00 C ATOM 597 CG PRO A 43 17.718 3.291 -4.619 1.00 0.00 C ATOM 598 CD PRO A 43 18.358 4.430 -3.875 1.00 0.00 C ATOM 0 HA PRO A 43 18.346 5.599 -6.917 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.052 3.154 -6.650 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.792 3.270 -6.472 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.672 3.178 -4.334 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.214 2.348 -4.390 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.866 4.613 -2.920 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.408 4.230 -3.660 1.00 0.00 H new ATOM 606 N SER A 44 15.786 5.140 -7.549 1.00 0.00 N ATOM 607 CA SER A 44 14.425 5.485 -7.944 1.00 0.00 C ATOM 608 C SER A 44 13.613 4.230 -8.248 1.00 0.00 C ATOM 609 O SER A 44 14.159 3.130 -8.338 1.00 0.00 O ATOM 610 CB SER A 44 14.444 6.403 -9.168 1.00 0.00 C ATOM 611 OG SER A 44 13.155 6.931 -9.429 1.00 0.00 O ATOM 0 H SER A 44 16.279 4.542 -8.212 1.00 0.00 H new ATOM 0 HA SER A 44 13.953 6.009 -7.113 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.148 7.219 -9.004 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.796 5.848 -10.037 1.00 0.00 H new ATOM 0 HG SER A 44 13.194 7.516 -10.215 1.00 0.00 H new ATOM 617 N SER A 45 12.304 4.403 -8.405 1.00 0.00 N ATOM 618 CA SER A 45 11.415 3.284 -8.695 1.00 0.00 C ATOM 619 C SER A 45 10.302 3.708 -9.649 1.00 0.00 C ATOM 620 O SER A 45 10.002 4.894 -9.783 1.00 0.00 O ATOM 621 CB SER A 45 10.812 2.736 -7.401 1.00 0.00 C ATOM 622 OG SER A 45 11.739 1.913 -6.714 1.00 0.00 O ATOM 0 H SER A 45 11.836 5.307 -8.336 1.00 0.00 H new ATOM 0 HA SER A 45 12.002 2.500 -9.174 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.509 3.563 -6.759 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.913 2.164 -7.629 1.00 0.00 H new ATOM 0 HG SER A 45 12.623 1.998 -7.129 1.00 0.00 H new ATOM 628 N GLY A 46 9.692 2.729 -10.309 1.00 0.00 N ATOM 629 CA GLY A 46 8.619 3.019 -11.242 1.00 0.00 C ATOM 630 C GLY A 46 8.651 2.119 -12.461 1.00 0.00 C ATOM 631 O GLY A 46 9.644 2.129 -13.188 1.00 0.00 O ATOM 0 H GLY A 46 9.922 1.740 -10.214 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.661 2.905 -10.735 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.690 4.059 -11.560 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.662 -0.962 3.590 1.00 0.00 ZN