USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 295 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+ -144:sc= 0.0122 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -58:sc= 0.422 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 22:sc= 0.14 USER MOD Single : A 8 THR OG1 : rot 43:sc= 0.511 USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 0.0295 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= -0.223 (180deg=-1.59!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 141:sc= -0.0211 (180deg=-0.772) USER MOD Single : A 25 ASN : amide:sc= -1.15 K(o=-1.2,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -59:sc= 0.811 USER MOD Single : A 30 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.025) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.41) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.401 -31.688 -7.219 1.00 0.00 N ATOM 2 CA GLY A 1 -3.441 -31.384 -8.638 1.00 0.00 C ATOM 3 C GLY A 1 -3.897 -29.965 -8.914 1.00 0.00 C ATOM 4 O GLY A 1 -3.576 -29.045 -8.162 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.595 -32.315 -7.021 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.295 -30.806 -6.678 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.284 -32.161 -6.940 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.450 -31.534 -9.067 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.113 -32.082 -9.137 1.00 0.00 H new ATOM 8 N SER A 2 -4.646 -29.786 -9.997 1.00 0.00 N ATOM 9 CA SER A 2 -5.142 -28.468 -10.374 1.00 0.00 C ATOM 10 C SER A 2 -4.022 -27.433 -10.331 1.00 0.00 C ATOM 11 O SER A 2 -4.167 -26.370 -9.728 1.00 0.00 O ATOM 12 CB SER A 2 -6.281 -28.043 -9.444 1.00 0.00 C ATOM 13 OG SER A 2 -7.085 -27.043 -10.046 1.00 0.00 O ATOM 0 H SER A 2 -4.923 -30.537 -10.629 1.00 0.00 H new ATOM 0 HA SER A 2 -5.519 -28.527 -11.395 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.896 -28.909 -9.198 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.869 -27.668 -8.507 1.00 0.00 H new ATOM 0 HG SER A 2 -7.806 -26.790 -9.433 1.00 0.00 H new ATOM 19 N SER A 3 -2.905 -27.752 -10.976 1.00 0.00 N ATOM 20 CA SER A 3 -1.757 -26.853 -11.009 1.00 0.00 C ATOM 21 C SER A 3 -1.229 -26.595 -9.601 1.00 0.00 C ATOM 22 O SER A 3 -0.925 -25.459 -9.239 1.00 0.00 O ATOM 23 CB SER A 3 -2.139 -25.529 -11.674 1.00 0.00 C ATOM 24 OG SER A 3 -1.001 -24.707 -11.863 1.00 0.00 O ATOM 0 H SER A 3 -2.770 -28.627 -11.483 1.00 0.00 H new ATOM 0 HA SER A 3 -0.969 -27.330 -11.592 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.614 -25.725 -12.635 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.871 -25.007 -11.058 1.00 0.00 H new ATOM 0 HG SER A 3 -0.570 -24.541 -10.999 1.00 0.00 H new ATOM 30 N GLY A 4 -1.123 -27.659 -8.811 1.00 0.00 N ATOM 31 CA GLY A 4 -0.632 -27.527 -7.452 1.00 0.00 C ATOM 32 C GLY A 4 -1.615 -26.811 -6.547 1.00 0.00 C ATOM 33 O GLY A 4 -2.528 -26.136 -7.022 1.00 0.00 O ATOM 0 H GLY A 4 -1.368 -28.610 -9.088 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.424 -28.517 -7.046 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.312 -26.982 -7.461 1.00 0.00 H new ATOM 37 N SER A 5 -1.429 -26.960 -5.239 1.00 0.00 N ATOM 38 CA SER A 5 -2.310 -26.326 -4.265 1.00 0.00 C ATOM 39 C SER A 5 -1.528 -25.380 -3.359 1.00 0.00 C ATOM 40 O SER A 5 -1.046 -25.777 -2.298 1.00 0.00 O ATOM 41 CB SER A 5 -3.021 -27.387 -3.422 1.00 0.00 C ATOM 42 OG SER A 5 -3.974 -26.796 -2.556 1.00 0.00 O ATOM 0 H SER A 5 -0.677 -27.514 -4.830 1.00 0.00 H new ATOM 0 HA SER A 5 -3.055 -25.746 -4.810 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.516 -28.105 -4.077 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.288 -27.942 -2.837 1.00 0.00 H new ATOM 0 HG SER A 5 -4.415 -27.495 -2.030 1.00 0.00 H new ATOM 48 N SER A 6 -1.406 -24.127 -3.786 1.00 0.00 N ATOM 49 CA SER A 6 -0.679 -23.125 -3.016 1.00 0.00 C ATOM 50 C SER A 6 -1.298 -21.743 -3.201 1.00 0.00 C ATOM 51 O SER A 6 -2.209 -21.562 -4.009 1.00 0.00 O ATOM 52 CB SER A 6 0.792 -23.097 -3.435 1.00 0.00 C ATOM 53 OG SER A 6 1.531 -24.108 -2.771 1.00 0.00 O ATOM 0 H SER A 6 -1.801 -23.782 -4.661 1.00 0.00 H new ATOM 0 HA SER A 6 -0.744 -23.395 -1.962 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.869 -23.235 -4.513 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.220 -22.121 -3.207 1.00 0.00 H new ATOM 0 HG SER A 6 0.922 -24.815 -2.471 1.00 0.00 H new ATOM 59 N GLY A 7 -0.797 -20.770 -2.446 1.00 0.00 N ATOM 60 CA GLY A 7 -1.312 -19.417 -2.541 1.00 0.00 C ATOM 61 C GLY A 7 -1.722 -18.857 -1.194 1.00 0.00 C ATOM 62 O GLY A 7 -2.556 -19.438 -0.498 1.00 0.00 O ATOM 0 H GLY A 7 -0.043 -20.895 -1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.552 -18.773 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.170 -19.405 -3.213 1.00 0.00 H new ATOM 66 N THR A 8 -1.134 -17.724 -0.822 1.00 0.00 N ATOM 67 CA THR A 8 -1.441 -17.086 0.453 1.00 0.00 C ATOM 68 C THR A 8 -1.777 -15.612 0.263 1.00 0.00 C ATOM 69 O THR A 8 -0.900 -14.796 -0.016 1.00 0.00 O ATOM 70 CB THR A 8 -0.265 -17.210 1.439 1.00 0.00 C ATOM 71 OG1 THR A 8 0.937 -16.722 0.833 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.070 -18.655 1.871 1.00 0.00 C ATOM 0 H THR A 8 -0.443 -17.229 -1.385 1.00 0.00 H new ATOM 0 HA THR A 8 -2.308 -17.603 0.865 1.00 0.00 H new ATOM 0 HB THR A 8 -0.496 -16.612 2.321 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.745 -15.894 0.346 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.766 -18.717 2.567 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.976 -19.014 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.140 -19.271 0.997 1.00 0.00 H new ATOM 80 N GLY A 9 -3.055 -15.276 0.416 1.00 0.00 N ATOM 81 CA GLY A 9 -3.485 -13.899 0.258 1.00 0.00 C ATOM 82 C GLY A 9 -2.816 -13.215 -0.917 1.00 0.00 C ATOM 83 O GLY A 9 -1.818 -12.515 -0.750 1.00 0.00 O ATOM 0 H GLY A 9 -3.800 -15.933 0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.566 -13.872 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.264 -13.345 1.171 1.00 0.00 H new ATOM 87 N GLU A 10 -3.368 -13.417 -2.110 1.00 0.00 N ATOM 88 CA GLU A 10 -2.816 -12.816 -3.318 1.00 0.00 C ATOM 89 C GLU A 10 -3.761 -11.757 -3.879 1.00 0.00 C ATOM 90 O GLU A 10 -4.882 -12.062 -4.288 1.00 0.00 O ATOM 91 CB GLU A 10 -2.551 -13.890 -4.375 1.00 0.00 C ATOM 92 CG GLU A 10 -1.813 -13.372 -5.598 1.00 0.00 C ATOM 93 CD GLU A 10 -2.701 -12.549 -6.510 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.697 -13.101 -7.024 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.402 -11.354 -6.710 1.00 0.00 O ATOM 0 H GLU A 10 -4.196 -13.992 -2.265 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.873 -12.336 -3.055 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.970 -14.695 -3.925 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.502 -14.320 -4.690 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.967 -12.765 -5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.407 -14.215 -6.157 1.00 0.00 H new ATOM 102 N LYS A 11 -3.301 -10.511 -3.895 1.00 0.00 N ATOM 103 CA LYS A 11 -4.103 -9.405 -4.406 1.00 0.00 C ATOM 104 C LYS A 11 -3.224 -8.206 -4.746 1.00 0.00 C ATOM 105 O LYS A 11 -2.236 -7.919 -4.069 1.00 0.00 O ATOM 106 CB LYS A 11 -5.163 -9.000 -3.380 1.00 0.00 C ATOM 107 CG LYS A 11 -4.593 -8.694 -2.005 1.00 0.00 C ATOM 108 CD LYS A 11 -5.651 -8.122 -1.077 1.00 0.00 C ATOM 109 CE LYS A 11 -5.074 -7.794 0.291 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.784 -6.654 0.934 1.00 0.00 N ATOM 0 H LYS A 11 -2.376 -10.241 -3.560 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.598 -9.739 -5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.695 -8.122 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.895 -9.802 -3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.181 -9.605 -1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.770 -7.985 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.076 -7.221 -1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.466 -8.838 -0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.141 -8.672 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.016 -7.552 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.799 -6.791 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.290 -5.767 0.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.760 -6.607 0.577 1.00 0.00 H new ATOM 124 N PRO A 12 -3.589 -7.488 -5.818 1.00 0.00 N ATOM 125 CA PRO A 12 -2.847 -6.307 -6.269 1.00 0.00 C ATOM 126 C PRO A 12 -2.990 -5.130 -5.310 1.00 0.00 C ATOM 127 O PRO A 12 -2.324 -4.106 -5.464 1.00 0.00 O ATOM 128 CB PRO A 12 -3.491 -5.978 -7.618 1.00 0.00 C ATOM 129 CG PRO A 12 -4.867 -6.542 -7.529 1.00 0.00 C ATOM 130 CD PRO A 12 -4.755 -7.772 -6.671 1.00 0.00 C ATOM 0 HA PRO A 12 -1.775 -6.497 -6.327 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.515 -4.902 -7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.933 -6.423 -8.442 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.557 -5.821 -7.090 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.252 -6.790 -8.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.656 -7.933 -6.079 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.604 -8.669 -7.272 1.00 0.00 H new ATOM 138 N TYR A 13 -3.862 -5.283 -4.319 1.00 0.00 N ATOM 139 CA TYR A 13 -4.094 -4.232 -3.336 1.00 0.00 C ATOM 140 C TYR A 13 -3.134 -4.368 -2.157 1.00 0.00 C ATOM 141 O TYR A 13 -3.552 -4.383 -0.999 1.00 0.00 O ATOM 142 CB TYR A 13 -5.540 -4.280 -2.838 1.00 0.00 C ATOM 143 CG TYR A 13 -6.517 -4.802 -3.867 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.517 -4.312 -5.167 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.441 -5.787 -3.539 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.408 -4.785 -6.109 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.335 -6.268 -4.476 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.315 -5.763 -5.759 1.00 0.00 C ATOM 149 OH TYR A 13 -9.204 -6.239 -6.696 1.00 0.00 O ATOM 0 H TYR A 13 -4.420 -6.125 -4.176 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.915 -3.272 -3.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.589 -4.910 -1.950 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.845 -3.278 -2.535 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.807 -3.547 -5.445 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.460 -6.183 -2.534 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.395 -4.391 -7.115 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.045 -7.035 -4.205 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.773 -6.925 -6.288 1.00 0.00 H new ATOM 159 N LYS A 14 -1.844 -4.465 -2.462 1.00 0.00 N ATOM 160 CA LYS A 14 -0.822 -4.597 -1.431 1.00 0.00 C ATOM 161 C LYS A 14 0.311 -3.601 -1.657 1.00 0.00 C ATOM 162 O LYS A 14 0.736 -3.376 -2.791 1.00 0.00 O ATOM 163 CB LYS A 14 -0.267 -6.023 -1.414 1.00 0.00 C ATOM 164 CG LYS A 14 -1.024 -6.959 -0.488 1.00 0.00 C ATOM 165 CD LYS A 14 -0.330 -8.306 -0.368 1.00 0.00 C ATOM 166 CE LYS A 14 0.770 -8.274 0.682 1.00 0.00 C ATOM 167 NZ LYS A 14 2.075 -7.847 0.105 1.00 0.00 N ATOM 0 H LYS A 14 -1.482 -4.455 -3.415 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.284 -4.382 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.294 -6.427 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.779 -5.993 -1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.111 -6.504 0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.037 -7.103 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.061 -9.071 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.094 -8.585 -1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.487 -7.592 1.484 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.876 -9.263 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.845 -8.382 0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.078 -8.029 -0.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.214 -6.831 0.276 1.00 0.00 H new ATOM 181 N CYS A 15 0.798 -3.009 -0.572 1.00 0.00 N ATOM 182 CA CYS A 15 1.882 -2.038 -0.651 1.00 0.00 C ATOM 183 C CYS A 15 3.066 -2.608 -1.428 1.00 0.00 C ATOM 184 O CYS A 15 3.434 -3.769 -1.255 1.00 0.00 O ATOM 185 CB CYS A 15 2.330 -1.626 0.753 1.00 0.00 C ATOM 186 SG CYS A 15 3.860 -0.638 0.785 1.00 0.00 S ATOM 0 H CYS A 15 0.458 -3.185 0.374 1.00 0.00 H new ATOM 0 HA CYS A 15 1.512 -1.159 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.531 -1.054 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.477 -2.523 1.354 1.00 0.00 H new ATOM 191 N MET A 16 3.658 -1.781 -2.283 1.00 0.00 N ATOM 192 CA MET A 16 4.801 -2.201 -3.086 1.00 0.00 C ATOM 193 C MET A 16 6.111 -1.770 -2.434 1.00 0.00 C ATOM 194 O MET A 16 7.135 -2.435 -2.580 1.00 0.00 O ATOM 195 CB MET A 16 4.703 -1.618 -4.497 1.00 0.00 C ATOM 196 CG MET A 16 5.612 -2.306 -5.503 1.00 0.00 C ATOM 197 SD MET A 16 5.234 -4.058 -5.695 1.00 0.00 S ATOM 198 CE MET A 16 6.775 -4.798 -5.161 1.00 0.00 C ATOM 0 H MET A 16 3.365 -0.816 -2.438 1.00 0.00 H new ATOM 0 HA MET A 16 4.788 -3.289 -3.150 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.671 -1.692 -4.841 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.951 -0.557 -4.461 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.519 -1.810 -6.469 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.649 -2.195 -5.186 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.698 -5.884 -5.223 1.00 0.00 H new ATOM 0 HE2 MET A 16 7.586 -4.454 -5.804 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.981 -4.507 -4.131 1.00 0.00 H new ATOM 208 N GLU A 17 6.069 -0.652 -1.715 1.00 0.00 N ATOM 209 CA GLU A 17 7.254 -0.132 -1.043 1.00 0.00 C ATOM 210 C GLU A 17 7.920 -1.215 -0.199 1.00 0.00 C ATOM 211 O GLU A 17 9.077 -1.571 -0.425 1.00 0.00 O ATOM 212 CB GLU A 17 6.885 1.062 -0.161 1.00 0.00 C ATOM 213 CG GLU A 17 6.659 2.347 -0.939 1.00 0.00 C ATOM 214 CD GLU A 17 5.773 2.146 -2.153 1.00 0.00 C ATOM 215 OE1 GLU A 17 6.209 1.456 -3.098 1.00 0.00 O ATOM 216 OE2 GLU A 17 4.644 2.679 -2.158 1.00 0.00 O ATOM 0 H GLU A 17 5.228 -0.090 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 17 7.959 0.194 -1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.981 0.823 0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.679 1.224 0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.206 3.090 -0.282 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.621 2.748 -1.258 1.00 0.00 H new ATOM 223 N CYS A 18 7.181 -1.736 0.775 1.00 0.00 N ATOM 224 CA CYS A 18 7.698 -2.778 1.654 1.00 0.00 C ATOM 225 C CYS A 18 6.911 -4.074 1.483 1.00 0.00 C ATOM 226 O CYS A 18 7.490 -5.154 1.373 1.00 0.00 O ATOM 227 CB CYS A 18 7.637 -2.320 3.113 1.00 0.00 C ATOM 228 SG CYS A 18 5.946 -2.176 3.777 1.00 0.00 S ATOM 0 H CYS A 18 6.222 -1.453 0.975 1.00 0.00 H new ATOM 0 HA CYS A 18 8.737 -2.966 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.198 -3.024 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.134 -1.354 3.200 1.00 0.00 H new ATOM 233 N GLY A 19 5.587 -3.957 1.461 1.00 0.00 N ATOM 234 CA GLY A 19 4.742 -5.126 1.303 1.00 0.00 C ATOM 235 C GLY A 19 4.037 -5.511 2.589 1.00 0.00 C ATOM 236 O GLY A 19 4.645 -6.090 3.489 1.00 0.00 O ATOM 0 H GLY A 19 5.085 -3.074 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.999 -4.931 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.348 -5.964 0.959 1.00 0.00 H new ATOM 240 N LYS A 20 2.752 -5.186 2.677 1.00 0.00 N ATOM 241 CA LYS A 20 1.963 -5.501 3.862 1.00 0.00 C ATOM 242 C LYS A 20 0.481 -5.612 3.516 1.00 0.00 C ATOM 243 O LYS A 20 -0.046 -4.814 2.741 1.00 0.00 O ATOM 244 CB LYS A 20 2.167 -4.429 4.935 1.00 0.00 C ATOM 245 CG LYS A 20 1.446 -4.727 6.238 1.00 0.00 C ATOM 246 CD LYS A 20 1.856 -3.761 7.337 1.00 0.00 C ATOM 247 CE LYS A 20 3.053 -4.281 8.119 1.00 0.00 C ATOM 248 NZ LYS A 20 4.342 -3.830 7.525 1.00 0.00 N ATOM 0 H LYS A 20 2.235 -4.704 1.942 1.00 0.00 H new ATOM 0 HA LYS A 20 2.301 -6.463 4.248 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.233 -4.326 5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.821 -3.470 4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.369 -4.665 6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.664 -5.748 6.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.099 -2.793 6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.018 -3.603 8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.989 -3.938 9.152 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.026 -5.370 8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.011 -3.594 8.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.739 -4.592 6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.177 -2.989 6.935 1.00 0.00 H new ATOM 262 N ALA A 21 -0.185 -6.605 4.096 1.00 0.00 N ATOM 263 CA ALA A 21 -1.606 -6.817 3.851 1.00 0.00 C ATOM 264 C ALA A 21 -2.457 -5.933 4.756 1.00 0.00 C ATOM 265 O ALA A 21 -2.012 -5.508 5.822 1.00 0.00 O ATOM 266 CB ALA A 21 -1.963 -8.282 4.055 1.00 0.00 C ATOM 0 H ALA A 21 0.237 -7.275 4.739 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.816 -6.543 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.027 -8.426 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.387 -8.897 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.731 -8.574 5.079 1.00 0.00 H new ATOM 272 N PHE A 22 -3.683 -5.658 4.323 1.00 0.00 N ATOM 273 CA PHE A 22 -4.596 -4.822 5.093 1.00 0.00 C ATOM 274 C PHE A 22 -6.038 -5.296 4.928 1.00 0.00 C ATOM 275 O PHE A 22 -6.322 -6.185 4.127 1.00 0.00 O ATOM 276 CB PHE A 22 -4.475 -3.361 4.657 1.00 0.00 C ATOM 277 CG PHE A 22 -3.231 -2.686 5.162 1.00 0.00 C ATOM 278 CD1 PHE A 22 -3.154 -2.235 6.469 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.139 -2.504 4.329 1.00 0.00 C ATOM 280 CE1 PHE A 22 -2.012 -1.613 6.936 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.993 -1.884 4.790 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.929 -1.438 6.096 1.00 0.00 C ATOM 0 H PHE A 22 -4.067 -6.002 3.443 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.323 -4.903 6.145 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.489 -3.313 3.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.347 -2.811 5.011 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.996 -2.371 7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.184 -2.851 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.966 -1.264 7.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.149 -1.748 4.130 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.035 -0.954 6.459 1.00 0.00 H new ATOM 292 N GLY A 23 -6.943 -4.694 5.693 1.00 0.00 N ATOM 293 CA GLY A 23 -8.344 -5.068 5.618 1.00 0.00 C ATOM 294 C GLY A 23 -9.118 -4.216 4.632 1.00 0.00 C ATOM 295 O GLY A 23 -9.697 -4.732 3.676 1.00 0.00 O ATOM 0 H GLY A 23 -6.732 -3.954 6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.422 -6.116 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.795 -4.976 6.606 1.00 0.00 H new ATOM 299 N ASP A 24 -9.131 -2.908 4.865 1.00 0.00 N ATOM 300 CA ASP A 24 -9.842 -1.983 3.990 1.00 0.00 C ATOM 301 C ASP A 24 -8.862 -1.095 3.227 1.00 0.00 C ATOM 302 O ASP A 24 -7.964 -0.496 3.817 1.00 0.00 O ATOM 303 CB ASP A 24 -10.806 -1.117 4.802 1.00 0.00 C ATOM 304 CG ASP A 24 -11.967 -1.915 5.363 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.732 -2.494 4.562 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.111 -1.961 6.602 1.00 0.00 O ATOM 0 H ASP A 24 -8.657 -2.465 5.652 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.412 -2.569 3.269 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.264 -0.645 5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.191 -0.316 4.171 1.00 0.00 H new ATOM 311 N ASN A 25 -9.042 -1.018 1.913 1.00 0.00 N ATOM 312 CA ASN A 25 -8.173 -0.206 1.069 1.00 0.00 C ATOM 313 C ASN A 25 -7.985 1.187 1.663 1.00 0.00 C ATOM 314 O ASN A 25 -6.867 1.698 1.732 1.00 0.00 O ATOM 315 CB ASN A 25 -8.754 -0.096 -0.342 1.00 0.00 C ATOM 316 CG ASN A 25 -7.825 0.631 -1.295 1.00 0.00 C ATOM 317 OD1 ASN A 25 -7.098 1.541 -0.897 1.00 0.00 O ATOM 318 ND2 ASN A 25 -7.846 0.232 -2.561 1.00 0.00 N ATOM 0 H ASN A 25 -9.782 -1.508 1.409 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.200 -0.695 1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.956 -1.095 -0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.709 0.428 -0.299 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.243 0.684 -3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.465 -0.527 -2.846 1.00 0.00 H new ATOM 325 N SER A 26 -9.086 1.795 2.092 1.00 0.00 N ATOM 326 CA SER A 26 -9.044 3.130 2.678 1.00 0.00 C ATOM 327 C SER A 26 -7.761 3.331 3.478 1.00 0.00 C ATOM 328 O SER A 26 -6.994 4.260 3.220 1.00 0.00 O ATOM 329 CB SER A 26 -10.260 3.353 3.578 1.00 0.00 C ATOM 330 OG SER A 26 -11.360 3.849 2.835 1.00 0.00 O ATOM 0 H SER A 26 -10.019 1.384 2.045 1.00 0.00 H new ATOM 0 HA SER A 26 -9.064 3.857 1.867 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.536 2.415 4.060 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.006 4.057 4.371 1.00 0.00 H new ATOM 0 HG SER A 26 -12.125 3.982 3.433 1.00 0.00 H new ATOM 336 N SER A 27 -7.533 2.454 4.451 1.00 0.00 N ATOM 337 CA SER A 27 -6.346 2.537 5.292 1.00 0.00 C ATOM 338 C SER A 27 -5.094 2.167 4.503 1.00 0.00 C ATOM 339 O SER A 27 -4.051 2.808 4.635 1.00 0.00 O ATOM 340 CB SER A 27 -6.489 1.615 6.505 1.00 0.00 C ATOM 341 OG SER A 27 -7.669 1.908 7.232 1.00 0.00 O ATOM 0 H SER A 27 -8.155 1.678 4.676 1.00 0.00 H new ATOM 0 HA SER A 27 -6.246 3.566 5.636 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.510 0.576 6.176 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.621 1.726 7.155 1.00 0.00 H new ATOM 0 HG SER A 27 -7.738 1.304 8.001 1.00 0.00 H new ATOM 347 N CYS A 28 -5.205 1.129 3.682 1.00 0.00 N ATOM 348 CA CYS A 28 -4.082 0.671 2.870 1.00 0.00 C ATOM 349 C CYS A 28 -3.264 1.853 2.359 1.00 0.00 C ATOM 350 O CYS A 28 -2.046 1.901 2.535 1.00 0.00 O ATOM 351 CB CYS A 28 -4.585 -0.165 1.692 1.00 0.00 C ATOM 352 SG CYS A 28 -3.272 -0.973 0.748 1.00 0.00 S ATOM 0 H CYS A 28 -6.061 0.588 3.560 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.440 0.052 3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.270 -0.926 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.157 0.477 1.022 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.796 -1.658 -0.225 1.00 0.00 H new ATOM 358 N THR A 29 -3.941 2.804 1.724 1.00 0.00 N ATOM 359 CA THR A 29 -3.278 3.984 1.184 1.00 0.00 C ATOM 360 C THR A 29 -2.472 4.703 2.261 1.00 0.00 C ATOM 361 O THR A 29 -1.313 5.056 2.049 1.00 0.00 O ATOM 362 CB THR A 29 -4.292 4.970 0.574 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.269 5.337 1.555 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.985 4.356 -0.633 1.00 0.00 C ATOM 0 H THR A 29 -4.949 2.780 1.571 1.00 0.00 H new ATOM 0 HA THR A 29 -2.605 3.637 0.400 1.00 0.00 H new ATOM 0 HB THR A 29 -3.751 5.859 0.250 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.735 4.534 1.869 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.696 5.071 -1.047 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.242 4.104 -1.390 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.514 3.453 -0.329 1.00 0.00 H new ATOM 372 N GLN A 30 -3.095 4.915 3.416 1.00 0.00 N ATOM 373 CA GLN A 30 -2.434 5.592 4.526 1.00 0.00 C ATOM 374 C GLN A 30 -1.051 5.001 4.778 1.00 0.00 C ATOM 375 O GLN A 30 -0.056 5.724 4.830 1.00 0.00 O ATOM 376 CB GLN A 30 -3.285 5.488 5.793 1.00 0.00 C ATOM 377 CG GLN A 30 -3.116 6.668 6.737 1.00 0.00 C ATOM 378 CD GLN A 30 -1.979 6.470 7.720 1.00 0.00 C ATOM 379 OE1 GLN A 30 -2.193 6.057 8.860 1.00 0.00 O ATOM 380 NE2 GLN A 30 -0.760 6.765 7.282 1.00 0.00 N ATOM 0 H GLN A 30 -4.055 4.628 3.607 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.317 6.643 4.260 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.335 5.407 5.510 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.025 4.571 6.321 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.935 7.571 6.155 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.044 6.824 7.287 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.629 7.104 6.329 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.045 6.652 7.899 1.00 0.00 H new ATOM 389 N HIS A 31 -0.996 3.682 4.936 1.00 0.00 N ATOM 390 CA HIS A 31 0.266 2.994 5.183 1.00 0.00 C ATOM 391 C HIS A 31 1.363 3.525 4.266 1.00 0.00 C ATOM 392 O HIS A 31 2.484 3.778 4.707 1.00 0.00 O ATOM 393 CB HIS A 31 0.099 1.488 4.977 1.00 0.00 C ATOM 394 CG HIS A 31 1.397 0.756 4.829 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.152 0.338 5.905 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.072 0.365 3.723 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.236 -0.276 5.467 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.212 -0.273 4.146 1.00 0.00 N ATOM 0 H HIS A 31 -1.810 3.069 4.897 1.00 0.00 H new ATOM 0 HA HIS A 31 0.557 3.182 6.216 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.449 1.072 5.823 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.509 1.316 4.089 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.911 0.481 6.886 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.770 0.525 2.698 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.011 -0.707 6.084 1.00 0.00 H new ATOM 406 N GLN A 32 1.033 3.692 2.989 1.00 0.00 N ATOM 407 CA GLN A 32 1.991 4.192 2.011 1.00 0.00 C ATOM 408 C GLN A 32 2.649 5.477 2.502 1.00 0.00 C ATOM 409 O GLN A 32 3.837 5.706 2.270 1.00 0.00 O ATOM 410 CB GLN A 32 1.300 4.439 0.669 1.00 0.00 C ATOM 411 CG GLN A 32 2.265 4.758 -0.462 1.00 0.00 C ATOM 412 CD GLN A 32 1.624 5.581 -1.561 1.00 0.00 C ATOM 413 OE1 GLN A 32 1.175 5.044 -2.575 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.576 6.894 -1.367 1.00 0.00 N ATOM 0 H GLN A 32 0.109 3.488 2.608 1.00 0.00 H new ATOM 0 HA GLN A 32 2.765 3.436 1.879 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.718 3.557 0.401 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.596 5.264 0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.122 5.299 -0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.644 3.827 -0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.960 7.298 -0.512 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.155 7.499 -2.073 1.00 0.00 H new ATOM 423 N ARG A 33 1.871 6.313 3.181 1.00 0.00 N ATOM 424 CA ARG A 33 2.378 7.576 3.703 1.00 0.00 C ATOM 425 C ARG A 33 3.732 7.381 4.380 1.00 0.00 C ATOM 426 O ARG A 33 4.640 8.198 4.224 1.00 0.00 O ATOM 427 CB ARG A 33 1.382 8.179 4.696 1.00 0.00 C ATOM 428 CG ARG A 33 0.070 8.606 4.059 1.00 0.00 C ATOM 429 CD ARG A 33 -0.563 9.766 4.811 1.00 0.00 C ATOM 430 NE ARG A 33 -1.952 9.983 4.415 1.00 0.00 N ATOM 431 CZ ARG A 33 -2.688 11.002 4.844 1.00 0.00 C ATOM 432 NH1 ARG A 33 -2.170 11.894 5.676 1.00 0.00 N ATOM 433 NH2 ARG A 33 -3.945 11.131 4.438 1.00 0.00 N ATOM 0 H ARG A 33 0.887 6.138 3.383 1.00 0.00 H new ATOM 0 HA ARG A 33 2.505 8.261 2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.175 7.449 5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.840 9.043 5.178 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.245 8.895 3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.620 7.762 4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.518 9.571 5.882 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.012 10.674 4.628 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.380 9.315 3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.204 11.799 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.738 12.676 6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.346 10.447 3.796 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.510 11.914 4.768 1.00 0.00 H new ATOM 447 N LEU A 34 3.860 6.293 5.131 1.00 0.00 N ATOM 448 CA LEU A 34 5.102 5.989 5.832 1.00 0.00 C ATOM 449 C LEU A 34 6.307 6.191 4.918 1.00 0.00 C ATOM 450 O LEU A 34 7.183 7.010 5.200 1.00 0.00 O ATOM 451 CB LEU A 34 5.079 4.551 6.353 1.00 0.00 C ATOM 452 CG LEU A 34 4.297 4.318 7.646 1.00 0.00 C ATOM 453 CD1 LEU A 34 5.089 4.814 8.846 1.00 0.00 C ATOM 454 CD2 LEU A 34 2.940 5.004 7.580 1.00 0.00 C ATOM 0 H LEU A 34 3.119 5.606 5.270 1.00 0.00 H new ATOM 0 HA LEU A 34 5.190 6.673 6.676 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.658 3.911 5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.108 4.226 6.511 1.00 0.00 H new ATOM 0 HG LEU A 34 4.135 3.246 7.761 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.516 4.640 9.757 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.036 4.277 8.904 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.283 5.881 8.738 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.397 4.827 8.509 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.081 6.076 7.440 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.369 4.601 6.744 1.00 0.00 H new ATOM 466 N HIS A 35 6.343 5.442 3.821 1.00 0.00 N ATOM 467 CA HIS A 35 7.439 5.541 2.864 1.00 0.00 C ATOM 468 C HIS A 35 7.354 6.844 2.074 1.00 0.00 C ATOM 469 O HIS A 35 8.364 7.510 1.843 1.00 0.00 O ATOM 470 CB HIS A 35 7.418 4.349 1.907 1.00 0.00 C ATOM 471 CG HIS A 35 6.857 3.101 2.517 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.634 2.168 3.170 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.587 2.636 2.572 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.867 1.182 3.600 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.620 1.442 3.250 1.00 0.00 N ATOM 0 H HIS A 35 5.626 4.760 3.573 1.00 0.00 H new ATOM 0 HA HIS A 35 8.376 5.534 3.420 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.829 4.610 1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.433 4.151 1.564 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.644 2.229 3.301 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.711 3.115 2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.202 0.312 4.145 1.00 0.00 H new ATOM 483 N THR A 36 6.142 7.201 1.660 1.00 0.00 N ATOM 484 CA THR A 36 5.925 8.422 0.894 1.00 0.00 C ATOM 485 C THR A 36 4.908 9.328 1.579 1.00 0.00 C ATOM 486 O THR A 36 3.743 9.378 1.186 1.00 0.00 O ATOM 487 CB THR A 36 5.439 8.111 -0.534 1.00 0.00 C ATOM 488 OG1 THR A 36 6.296 7.138 -1.142 1.00 0.00 O ATOM 489 CG2 THR A 36 5.413 9.373 -1.383 1.00 0.00 C ATOM 0 H THR A 36 5.296 6.662 1.842 1.00 0.00 H new ATOM 0 HA THR A 36 6.885 8.935 0.839 1.00 0.00 H new ATOM 0 HB THR A 36 4.426 7.713 -0.471 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.979 6.944 -2.049 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.067 9.129 -2.387 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.737 10.100 -0.933 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.416 9.795 -1.438 1.00 0.00 H new ATOM 497 N GLY A 37 5.356 10.043 2.607 1.00 0.00 N ATOM 498 CA GLY A 37 4.471 10.937 3.330 1.00 0.00 C ATOM 499 C GLY A 37 5.145 11.577 4.527 1.00 0.00 C ATOM 500 O GLY A 37 6.369 11.707 4.562 1.00 0.00 O ATOM 0 H GLY A 37 6.316 10.019 2.952 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.118 11.717 2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.594 10.383 3.664 1.00 0.00 H new ATOM 504 N GLN A 38 4.346 11.979 5.510 1.00 0.00 N ATOM 505 CA GLN A 38 4.874 12.611 6.713 1.00 0.00 C ATOM 506 C GLN A 38 5.463 13.981 6.395 1.00 0.00 C ATOM 507 O GLN A 38 6.620 14.259 6.712 1.00 0.00 O ATOM 508 CB GLN A 38 5.939 11.721 7.357 1.00 0.00 C ATOM 509 CG GLN A 38 6.360 12.182 8.743 1.00 0.00 C ATOM 510 CD GLN A 38 5.178 12.545 9.621 1.00 0.00 C ATOM 511 OE1 GLN A 38 4.212 11.789 9.726 1.00 0.00 O ATOM 512 NE2 GLN A 38 5.250 13.708 10.259 1.00 0.00 N ATOM 0 H GLN A 38 3.331 11.878 5.497 1.00 0.00 H new ATOM 0 HA GLN A 38 4.050 12.744 7.414 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.558 10.702 7.422 1.00 0.00 H new ATOM 0 HB3 GLN A 38 6.816 11.693 6.711 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.937 11.393 9.225 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.018 13.046 8.650 1.00 0.00 H new ATOM 0 HE21 GLN A 38 6.070 14.303 10.143 1.00 0.00 H new ATOM 0 HE22 GLN A 38 4.485 14.005 10.865 1.00 0.00 H new ATOM 521 N ARG A 39 4.661 14.833 5.765 1.00 0.00 N ATOM 522 CA ARG A 39 5.104 16.174 5.402 1.00 0.00 C ATOM 523 C ARG A 39 6.316 16.114 4.477 1.00 0.00 C ATOM 524 O ARG A 39 7.356 16.720 4.736 1.00 0.00 O ATOM 525 CB ARG A 39 5.447 16.978 6.658 1.00 0.00 C ATOM 526 CG ARG A 39 4.268 17.751 7.226 1.00 0.00 C ATOM 527 CD ARG A 39 4.532 18.196 8.656 1.00 0.00 C ATOM 528 NE ARG A 39 5.290 19.443 8.710 1.00 0.00 N ATOM 529 CZ ARG A 39 6.615 19.501 8.641 1.00 0.00 C ATOM 530 NH1 ARG A 39 7.325 18.388 8.516 1.00 0.00 N ATOM 531 NH2 ARG A 39 7.233 20.674 8.697 1.00 0.00 N ATOM 0 H ARG A 39 3.701 14.619 5.495 1.00 0.00 H new ATOM 0 HA ARG A 39 4.289 16.668 4.873 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.827 16.299 7.421 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.250 17.677 6.424 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.069 18.623 6.603 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.374 17.128 7.197 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.583 18.326 9.176 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.080 17.415 9.183 1.00 0.00 H new ATOM 0 HE ARG A 39 4.774 20.317 8.806 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.854 17.485 8.473 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.343 18.435 8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.690 21.532 8.793 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.251 20.717 8.644 1.00 0.00 H new ATOM 545 N PRO A 40 6.181 15.365 3.373 1.00 0.00 N ATOM 546 CA PRO A 40 7.255 15.207 2.387 1.00 0.00 C ATOM 547 C PRO A 40 7.516 16.490 1.604 1.00 0.00 C ATOM 548 O PRO A 40 6.977 16.684 0.514 1.00 0.00 O ATOM 549 CB PRO A 40 6.726 14.112 1.458 1.00 0.00 C ATOM 550 CG PRO A 40 5.243 14.193 1.583 1.00 0.00 C ATOM 551 CD PRO A 40 4.970 14.614 3.001 1.00 0.00 C ATOM 0 HA PRO A 40 8.207 14.962 2.857 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.046 14.277 0.429 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.095 13.130 1.753 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.830 14.913 0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.780 13.231 1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.076 15.233 3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.814 13.754 3.653 1.00 0.00 H new ATOM 559 N SER A 41 8.345 17.363 2.167 1.00 0.00 N ATOM 560 CA SER A 41 8.675 18.629 1.523 1.00 0.00 C ATOM 561 C SER A 41 10.176 18.737 1.274 1.00 0.00 C ATOM 562 O SER A 41 10.611 19.172 0.208 1.00 0.00 O ATOM 563 CB SER A 41 8.203 19.802 2.384 1.00 0.00 C ATOM 564 OG SER A 41 6.792 19.803 2.515 1.00 0.00 O ATOM 0 H SER A 41 8.801 17.217 3.068 1.00 0.00 H new ATOM 0 HA SER A 41 8.162 18.664 0.562 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.663 19.741 3.370 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.531 20.740 1.937 1.00 0.00 H new ATOM 0 HG SER A 41 6.516 20.561 3.071 1.00 0.00 H new ATOM 570 N GLY A 42 10.965 18.338 2.268 1.00 0.00 N ATOM 571 CA GLY A 42 12.409 18.398 2.139 1.00 0.00 C ATOM 572 C GLY A 42 13.122 17.683 3.269 1.00 0.00 C ATOM 573 O GLY A 42 12.660 17.666 4.410 1.00 0.00 O ATOM 0 H GLY A 42 10.629 17.974 3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.705 17.954 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.726 19.441 2.116 1.00 0.00 H new ATOM 577 N PRO A 43 14.276 17.075 2.955 1.00 0.00 N ATOM 578 CA PRO A 43 15.078 16.343 3.940 1.00 0.00 C ATOM 579 C PRO A 43 15.731 17.269 4.960 1.00 0.00 C ATOM 580 O PRO A 43 16.297 16.814 5.953 1.00 0.00 O ATOM 581 CB PRO A 43 16.144 15.652 3.085 1.00 0.00 C ATOM 582 CG PRO A 43 16.260 16.500 1.866 1.00 0.00 C ATOM 583 CD PRO A 43 14.886 17.055 1.615 1.00 0.00 C ATOM 0 HA PRO A 43 14.472 15.655 4.529 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.095 15.587 3.614 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.850 14.633 2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.983 17.302 2.016 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.606 15.914 1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.929 18.053 1.178 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.320 16.429 0.925 1.00 0.00 H new ATOM 591 N SER A 44 15.648 18.572 4.708 1.00 0.00 N ATOM 592 CA SER A 44 16.234 19.562 5.603 1.00 0.00 C ATOM 593 C SER A 44 15.307 19.846 6.781 1.00 0.00 C ATOM 594 O SER A 44 14.180 19.354 6.830 1.00 0.00 O ATOM 595 CB SER A 44 16.524 20.859 4.844 1.00 0.00 C ATOM 596 OG SER A 44 17.596 20.688 3.933 1.00 0.00 O ATOM 0 H SER A 44 15.181 18.966 3.891 1.00 0.00 H new ATOM 0 HA SER A 44 17.170 19.158 5.989 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.631 21.176 4.305 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.767 21.652 5.552 1.00 0.00 H new ATOM 0 HG SER A 44 17.760 21.530 3.459 1.00 0.00 H new ATOM 602 N SER A 45 15.791 20.643 7.728 1.00 0.00 N ATOM 603 CA SER A 45 15.008 20.989 8.909 1.00 0.00 C ATOM 604 C SER A 45 15.208 22.455 9.281 1.00 0.00 C ATOM 605 O SER A 45 16.258 23.038 9.015 1.00 0.00 O ATOM 606 CB SER A 45 15.399 20.094 10.087 1.00 0.00 C ATOM 607 OG SER A 45 14.658 20.427 11.248 1.00 0.00 O ATOM 0 H SER A 45 16.721 21.061 7.701 1.00 0.00 H new ATOM 0 HA SER A 45 13.955 20.831 8.676 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.225 19.050 9.828 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.465 20.199 10.289 1.00 0.00 H new ATOM 0 HG SER A 45 14.925 19.840 11.986 1.00 0.00 H new ATOM 613 N GLY A 46 14.190 23.046 9.900 1.00 0.00 N ATOM 614 CA GLY A 46 14.272 24.439 10.300 1.00 0.00 C ATOM 615 C GLY A 46 12.914 25.030 10.623 1.00 0.00 C ATOM 616 O GLY A 46 12.024 24.985 9.776 1.00 0.00 O ATOM 0 H GLY A 46 13.310 22.585 10.132 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.919 24.526 11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.735 25.017 9.500 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.800 -0.399 2.798 1.00 0.00 ZN