USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= 0 X(o=-0.28,f=-0.19) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.0096) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -51:sc= 0.555 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 -56:sc= 0.205 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.404 (180deg=-0.788) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.0075) USER MOD Single : A 32 GLN : amide:sc= -0.0679 K(o=-0.068,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -110:sc= 1 (180deg=-0.746) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 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 42:sc= 0.112 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.317 -33.077 -3.115 1.00 0.00 N ATOM 2 CA GLY A 1 -4.505 -31.959 -4.022 1.00 0.00 C ATOM 3 C GLY A 1 -5.833 -31.260 -3.814 1.00 0.00 C ATOM 4 O GLY A 1 -5.979 -30.452 -2.897 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.394 -33.521 -3.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.349 -32.736 -2.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.073 -33.776 -3.264 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.695 -31.243 -3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.443 -32.315 -5.050 1.00 0.00 H new ATOM 8 N SER A 2 -6.804 -31.569 -4.667 1.00 0.00 N ATOM 9 CA SER A 2 -8.125 -30.960 -4.576 1.00 0.00 C ATOM 10 C SER A 2 -8.019 -29.486 -4.196 1.00 0.00 C ATOM 11 O SER A 2 -8.789 -28.989 -3.374 1.00 0.00 O ATOM 12 CB SER A 2 -8.982 -31.703 -3.548 1.00 0.00 C ATOM 13 OG SER A 2 -10.314 -31.218 -3.549 1.00 0.00 O ATOM 0 H SER A 2 -6.700 -32.238 -5.430 1.00 0.00 H new ATOM 0 HA SER A 2 -8.599 -31.032 -5.555 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.980 -32.770 -3.771 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.549 -31.584 -2.555 1.00 0.00 H new ATOM 0 HG SER A 2 -10.307 -30.241 -3.470 1.00 0.00 H new ATOM 19 N SER A 3 -7.059 -28.794 -4.801 1.00 0.00 N ATOM 20 CA SER A 3 -6.848 -27.377 -4.524 1.00 0.00 C ATOM 21 C SER A 3 -7.729 -26.512 -5.420 1.00 0.00 C ATOM 22 O SER A 3 -7.765 -26.694 -6.637 1.00 0.00 O ATOM 23 CB SER A 3 -5.377 -27.010 -4.728 1.00 0.00 C ATOM 24 OG SER A 3 -4.539 -27.769 -3.874 1.00 0.00 O ATOM 0 H SER A 3 -6.415 -29.191 -5.486 1.00 0.00 H new ATOM 0 HA SER A 3 -7.121 -27.190 -3.486 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.096 -27.184 -5.767 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.234 -25.947 -4.533 1.00 0.00 H new ATOM 0 HG SER A 3 -3.604 -27.517 -4.025 1.00 0.00 H new ATOM 30 N GLY A 4 -8.439 -25.569 -4.809 1.00 0.00 N ATOM 31 CA GLY A 4 -9.311 -24.689 -5.565 1.00 0.00 C ATOM 32 C GLY A 4 -9.274 -23.261 -5.059 1.00 0.00 C ATOM 33 O GLY A 4 -8.591 -22.960 -4.080 1.00 0.00 O ATOM 0 H GLY A 4 -8.426 -25.399 -3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.018 -24.707 -6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.333 -25.063 -5.513 1.00 0.00 H new ATOM 37 N SER A 5 -10.008 -22.378 -5.728 1.00 0.00 N ATOM 38 CA SER A 5 -10.052 -20.972 -5.343 1.00 0.00 C ATOM 39 C SER A 5 -11.354 -20.648 -4.617 1.00 0.00 C ATOM 40 O SER A 5 -12.258 -20.034 -5.184 1.00 0.00 O ATOM 41 CB SER A 5 -9.907 -20.079 -6.577 1.00 0.00 C ATOM 42 OG SER A 5 -8.556 -20.008 -7.000 1.00 0.00 O ATOM 0 H SER A 5 -10.580 -22.611 -6.539 1.00 0.00 H new ATOM 0 HA SER A 5 -9.221 -20.780 -4.665 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.525 -20.469 -7.386 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.273 -19.078 -6.350 1.00 0.00 H new ATOM 0 HG SER A 5 -8.491 -19.433 -7.791 1.00 0.00 H new ATOM 48 N SER A 6 -11.441 -21.064 -3.358 1.00 0.00 N ATOM 49 CA SER A 6 -12.634 -20.823 -2.554 1.00 0.00 C ATOM 50 C SER A 6 -12.263 -20.226 -1.199 1.00 0.00 C ATOM 51 O SER A 6 -12.819 -20.604 -0.169 1.00 0.00 O ATOM 52 CB SER A 6 -13.413 -22.124 -2.354 1.00 0.00 C ATOM 53 OG SER A 6 -14.713 -21.868 -1.851 1.00 0.00 O ATOM 0 H SER A 6 -10.700 -21.569 -2.872 1.00 0.00 H new ATOM 0 HA SER A 6 -13.263 -20.110 -3.087 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.485 -22.658 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.874 -22.772 -1.663 1.00 0.00 H new ATOM 0 HG SER A 6 -14.646 -21.358 -1.017 1.00 0.00 H new ATOM 59 N GLY A 7 -11.319 -19.290 -1.210 1.00 0.00 N ATOM 60 CA GLY A 7 -10.890 -18.655 0.022 1.00 0.00 C ATOM 61 C GLY A 7 -11.719 -17.434 0.365 1.00 0.00 C ATOM 62 O GLY A 7 -12.181 -16.717 -0.523 1.00 0.00 O ATOM 0 H GLY A 7 -10.844 -18.960 -2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.953 -19.374 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.843 -18.366 -0.068 1.00 0.00 H new ATOM 66 N THR A 8 -11.912 -17.195 1.659 1.00 0.00 N ATOM 67 CA THR A 8 -12.694 -16.054 2.118 1.00 0.00 C ATOM 68 C THR A 8 -11.850 -14.785 2.146 1.00 0.00 C ATOM 69 O THR A 8 -10.674 -14.818 2.506 1.00 0.00 O ATOM 70 CB THR A 8 -13.278 -16.301 3.522 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.057 -17.502 3.524 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.142 -15.129 3.962 1.00 0.00 C ATOM 0 H THR A 8 -11.537 -17.777 2.408 1.00 0.00 H new ATOM 0 HA THR A 8 -13.513 -15.927 1.410 1.00 0.00 H new ATOM 0 HB THR A 8 -12.450 -16.405 4.223 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.423 -17.653 4.420 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.543 -15.326 4.956 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.539 -14.222 3.988 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.964 -14.998 3.258 1.00 0.00 H new ATOM 80 N GLY A 9 -12.459 -13.666 1.766 1.00 0.00 N ATOM 81 CA GLY A 9 -11.748 -12.401 1.756 1.00 0.00 C ATOM 82 C GLY A 9 -11.752 -11.744 0.390 1.00 0.00 C ATOM 83 O GLY A 9 -10.699 -11.382 -0.134 1.00 0.00 O ATOM 0 H GLY A 9 -13.432 -13.613 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.203 -11.726 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.718 -12.564 2.074 1.00 0.00 H new ATOM 87 N GLU A 10 -12.939 -11.591 -0.188 1.00 0.00 N ATOM 88 CA GLU A 10 -13.074 -10.976 -1.503 1.00 0.00 C ATOM 89 C GLU A 10 -13.810 -9.643 -1.407 1.00 0.00 C ATOM 90 O GLU A 10 -15.009 -9.561 -1.675 1.00 0.00 O ATOM 91 CB GLU A 10 -13.818 -11.914 -2.456 1.00 0.00 C ATOM 92 CG GLU A 10 -12.939 -13.005 -3.046 1.00 0.00 C ATOM 93 CD GLU A 10 -13.712 -14.271 -3.358 1.00 0.00 C ATOM 94 OE1 GLU A 10 -14.842 -14.165 -3.878 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.186 -15.370 -3.081 1.00 0.00 O ATOM 0 H GLU A 10 -13.820 -11.884 0.233 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.073 -10.792 -1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.648 -12.377 -1.922 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.248 -11.327 -3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.471 -12.635 -3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.136 -13.237 -2.347 1.00 0.00 H new ATOM 102 N LYS A 11 -13.083 -8.599 -1.022 1.00 0.00 N ATOM 103 CA LYS A 11 -13.664 -7.268 -0.890 1.00 0.00 C ATOM 104 C LYS A 11 -13.396 -6.431 -2.137 1.00 0.00 C ATOM 105 O LYS A 11 -12.420 -6.642 -2.857 1.00 0.00 O ATOM 106 CB LYS A 11 -13.098 -6.562 0.343 1.00 0.00 C ATOM 107 CG LYS A 11 -13.468 -7.235 1.654 1.00 0.00 C ATOM 108 CD LYS A 11 -12.524 -6.832 2.774 1.00 0.00 C ATOM 109 CE LYS A 11 -13.150 -7.061 4.141 1.00 0.00 C ATOM 110 NZ LYS A 11 -14.324 -6.173 4.369 1.00 0.00 N ATOM 0 H LYS A 11 -12.090 -8.649 -0.796 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.742 -7.379 -0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.012 -6.519 0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.457 -5.533 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.490 -6.969 1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.443 -8.317 1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.600 -7.404 2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.258 -5.780 2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.460 -8.102 4.229 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.405 -6.884 4.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.461 -6.034 5.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.157 -5.253 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.175 -6.611 3.962 1.00 0.00 H new ATOM 124 N PRO A 12 -14.280 -5.457 -2.399 1.00 0.00 N ATOM 125 CA PRO A 12 -14.157 -4.568 -3.557 1.00 0.00 C ATOM 126 C PRO A 12 -12.984 -3.602 -3.426 1.00 0.00 C ATOM 127 O PRO A 12 -12.745 -2.777 -4.308 1.00 0.00 O ATOM 128 CB PRO A 12 -15.483 -3.802 -3.558 1.00 0.00 C ATOM 129 CG PRO A 12 -15.940 -3.835 -2.140 1.00 0.00 C ATOM 130 CD PRO A 12 -15.466 -5.149 -1.583 1.00 0.00 C ATOM 0 HA PRO A 12 -13.967 -5.121 -4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.349 -2.778 -3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.211 -4.271 -4.220 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.525 -3.000 -1.576 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.025 -3.753 -2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.216 -5.070 -0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.228 -5.923 -1.674 1.00 0.00 H new ATOM 138 N TYR A 13 -12.256 -3.711 -2.320 1.00 0.00 N ATOM 139 CA TYR A 13 -11.109 -2.846 -2.073 1.00 0.00 C ATOM 140 C TYR A 13 -9.871 -3.668 -1.725 1.00 0.00 C ATOM 141 O TYR A 13 -9.862 -4.410 -0.744 1.00 0.00 O ATOM 142 CB TYR A 13 -11.418 -1.865 -0.940 1.00 0.00 C ATOM 143 CG TYR A 13 -12.768 -1.197 -1.069 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.962 -0.145 -1.955 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.849 -1.618 -0.304 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.194 0.469 -2.076 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.084 -1.011 -0.419 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.252 0.032 -1.306 1.00 0.00 C ATOM 149 OH TYR A 13 -16.481 0.641 -1.423 1.00 0.00 O ATOM 0 H TYR A 13 -12.440 -4.389 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.906 -2.285 -2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.374 -2.396 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.644 -1.098 -0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.136 0.199 -2.560 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.721 -2.434 0.392 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.328 1.286 -2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.914 -1.351 0.182 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.117 0.214 -0.812 1.00 0.00 H new ATOM 159 N GLU A 14 -8.829 -3.528 -2.538 1.00 0.00 N ATOM 160 CA GLU A 14 -7.586 -4.258 -2.318 1.00 0.00 C ATOM 161 C GLU A 14 -6.378 -3.389 -2.656 1.00 0.00 C ATOM 162 O GLU A 14 -6.245 -2.901 -3.778 1.00 0.00 O ATOM 163 CB GLU A 14 -7.562 -5.535 -3.160 1.00 0.00 C ATOM 164 CG GLU A 14 -6.452 -6.498 -2.774 1.00 0.00 C ATOM 165 CD GLU A 14 -5.965 -7.328 -3.946 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.693 -6.742 -5.015 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.857 -8.563 -3.795 1.00 0.00 O ATOM 0 H GLU A 14 -8.821 -2.916 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.534 -4.527 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.522 -6.042 -3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.449 -5.266 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.615 -5.935 -2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.810 -7.162 -1.987 1.00 0.00 H new ATOM 174 N CYS A 15 -5.499 -3.201 -1.677 1.00 0.00 N ATOM 175 CA CYS A 15 -4.302 -2.391 -1.868 1.00 0.00 C ATOM 176 C CYS A 15 -3.345 -3.059 -2.851 1.00 0.00 C ATOM 177 O CYS A 15 -3.480 -4.243 -3.159 1.00 0.00 O ATOM 178 CB CYS A 15 -3.597 -2.161 -0.530 1.00 0.00 C ATOM 179 SG CYS A 15 -2.595 -0.641 -0.469 1.00 0.00 S ATOM 0 H CYS A 15 -5.594 -3.599 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.607 -1.429 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.346 -2.122 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.954 -3.016 -0.318 1.00 0.00 H new ATOM 184 N LYS A 16 -2.378 -2.290 -3.341 1.00 0.00 N ATOM 185 CA LYS A 16 -1.397 -2.806 -4.288 1.00 0.00 C ATOM 186 C LYS A 16 -0.042 -3.004 -3.615 1.00 0.00 C ATOM 187 O LYS A 16 0.723 -3.894 -3.987 1.00 0.00 O ATOM 188 CB LYS A 16 -1.253 -1.851 -5.475 1.00 0.00 C ATOM 189 CG LYS A 16 -2.483 -1.796 -6.365 1.00 0.00 C ATOM 190 CD LYS A 16 -3.494 -0.783 -5.855 1.00 0.00 C ATOM 191 CE LYS A 16 -4.857 -0.982 -6.501 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.802 0.115 -6.153 1.00 0.00 N ATOM 0 H LYS A 16 -2.253 -1.307 -3.098 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.750 -3.773 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.041 -0.849 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.395 -2.156 -6.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.187 -1.536 -7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.945 -2.782 -6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.587 -0.873 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.136 0.226 -6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.742 -1.032 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.275 -1.936 -6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.719 -0.058 -6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.932 0.147 -5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.416 1.023 -6.481 1.00 0.00 H new ATOM 206 N VAL A 17 0.247 -2.171 -2.621 1.00 0.00 N ATOM 207 CA VAL A 17 1.508 -2.256 -1.893 1.00 0.00 C ATOM 208 C VAL A 17 1.478 -3.390 -0.874 1.00 0.00 C ATOM 209 O VAL A 17 2.170 -4.396 -1.028 1.00 0.00 O ATOM 210 CB VAL A 17 1.828 -0.936 -1.167 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.103 -1.072 -0.350 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.943 0.206 -2.166 1.00 0.00 C ATOM 0 H VAL A 17 -0.375 -1.429 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 17 2.286 -2.454 -2.630 1.00 0.00 H new ATOM 0 HB VAL A 17 1.010 -0.709 -0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.313 -0.130 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.978 -1.862 0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.933 -1.322 -1.010 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.169 1.131 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.741 -0.010 -2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.001 0.316 -2.703 1.00 0.00 H new ATOM 222 N CYS A 18 0.671 -3.220 0.168 1.00 0.00 N ATOM 223 CA CYS A 18 0.550 -4.228 1.214 1.00 0.00 C ATOM 224 C CYS A 18 -0.447 -5.311 0.813 1.00 0.00 C ATOM 225 O CYS A 18 -0.459 -6.402 1.384 1.00 0.00 O ATOM 226 CB CYS A 18 0.113 -3.579 2.529 1.00 0.00 C ATOM 227 SG CYS A 18 -1.606 -2.974 2.524 1.00 0.00 S ATOM 0 H CYS A 18 0.091 -2.393 0.310 1.00 0.00 H new ATOM 0 HA CYS A 18 1.527 -4.691 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.230 -4.303 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.780 -2.745 2.750 1.00 0.00 H new ATOM 232 N SER A 19 -1.283 -5.003 -0.174 1.00 0.00 N ATOM 233 CA SER A 19 -2.286 -5.948 -0.650 1.00 0.00 C ATOM 234 C SER A 19 -3.280 -6.288 0.456 1.00 0.00 C ATOM 235 O SER A 19 -3.577 -7.457 0.703 1.00 0.00 O ATOM 236 CB SER A 19 -1.614 -7.225 -1.158 1.00 0.00 C ATOM 237 OG SER A 19 -0.908 -6.986 -2.363 1.00 0.00 O ATOM 0 H SER A 19 -1.285 -4.106 -0.659 1.00 0.00 H new ATOM 0 HA SER A 19 -2.829 -5.481 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.928 -7.605 -0.401 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.367 -7.996 -1.321 1.00 0.00 H new ATOM 0 HG SER A 19 -0.486 -7.817 -2.666 1.00 0.00 H new ATOM 243 N LYS A 20 -3.792 -5.257 1.119 1.00 0.00 N ATOM 244 CA LYS A 20 -4.754 -5.443 2.199 1.00 0.00 C ATOM 245 C LYS A 20 -6.164 -5.083 1.740 1.00 0.00 C ATOM 246 O LYS A 20 -6.354 -4.152 0.958 1.00 0.00 O ATOM 247 CB LYS A 20 -4.367 -4.588 3.408 1.00 0.00 C ATOM 248 CG LYS A 20 -5.055 -5.008 4.695 1.00 0.00 C ATOM 249 CD LYS A 20 -4.418 -4.350 5.908 1.00 0.00 C ATOM 250 CE LYS A 20 -5.079 -3.018 6.231 1.00 0.00 C ATOM 251 NZ LYS A 20 -6.250 -3.185 7.136 1.00 0.00 N ATOM 0 H LYS A 20 -3.557 -4.283 0.927 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.741 -6.495 2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.287 -4.641 3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.611 -3.546 3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.111 -4.742 4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.004 -6.092 4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.498 -5.015 6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.355 -4.195 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.351 -2.355 6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.400 -2.538 5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.673 -2.255 7.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.956 -3.797 6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.940 -3.619 8.029 1.00 0.00 H new ATOM 265 N ALA A 21 -7.149 -5.828 2.231 1.00 0.00 N ATOM 266 CA ALA A 21 -8.541 -5.585 1.873 1.00 0.00 C ATOM 267 C ALA A 21 -9.244 -4.748 2.937 1.00 0.00 C ATOM 268 O ALA A 21 -8.936 -4.850 4.125 1.00 0.00 O ATOM 269 CB ALA A 21 -9.272 -6.904 1.669 1.00 0.00 C ATOM 0 H ALA A 21 -7.009 -6.604 2.877 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.557 -5.025 0.938 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.310 -6.707 1.402 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.792 -7.466 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.238 -7.485 2.591 1.00 0.00 H new ATOM 275 N PHE A 22 -10.188 -3.920 2.504 1.00 0.00 N ATOM 276 CA PHE A 22 -10.933 -3.064 3.419 1.00 0.00 C ATOM 277 C PHE A 22 -12.434 -3.173 3.167 1.00 0.00 C ATOM 278 O PHE A 22 -12.867 -3.706 2.144 1.00 0.00 O ATOM 279 CB PHE A 22 -10.484 -1.609 3.270 1.00 0.00 C ATOM 280 CG PHE A 22 -8.997 -1.426 3.376 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.171 -1.726 2.305 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.426 -0.955 4.547 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.802 -1.559 2.399 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.058 -0.786 4.647 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.245 -1.089 3.572 1.00 0.00 C ATOM 0 H PHE A 22 -10.455 -3.824 1.524 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.728 -3.398 4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.821 -1.230 2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.972 -1.006 4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.602 -2.095 1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.057 -0.717 5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.169 -1.796 1.556 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.625 -0.417 5.565 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.176 -0.959 3.649 1.00 0.00 H new ATOM 295 N THR A 23 -13.225 -2.666 4.107 1.00 0.00 N ATOM 296 CA THR A 23 -14.677 -2.707 3.989 1.00 0.00 C ATOM 297 C THR A 23 -15.223 -1.389 3.452 1.00 0.00 C ATOM 298 O THR A 23 -16.308 -1.347 2.873 1.00 0.00 O ATOM 299 CB THR A 23 -15.343 -3.012 5.344 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.765 -3.067 5.190 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.979 -1.955 6.375 1.00 0.00 C ATOM 0 H THR A 23 -12.884 -2.222 4.959 1.00 0.00 H new ATOM 0 HA THR A 23 -14.914 -3.507 3.288 1.00 0.00 H new ATOM 0 HB THR A 23 -14.979 -3.978 5.694 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.180 -3.263 6.056 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.461 -2.191 7.324 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.898 -1.937 6.511 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.317 -0.978 6.030 1.00 0.00 H new ATOM 309 N GLN A 24 -14.464 -0.316 3.649 1.00 0.00 N ATOM 310 CA GLN A 24 -14.873 1.004 3.184 1.00 0.00 C ATOM 311 C GLN A 24 -13.755 1.674 2.392 1.00 0.00 C ATOM 312 O GLN A 24 -12.616 1.206 2.390 1.00 0.00 O ATOM 313 CB GLN A 24 -15.273 1.884 4.370 1.00 0.00 C ATOM 314 CG GLN A 24 -16.491 1.374 5.123 1.00 0.00 C ATOM 315 CD GLN A 24 -17.070 2.411 6.065 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.375 2.932 6.938 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.351 2.717 5.893 1.00 0.00 N ATOM 0 H GLN A 24 -13.563 -0.335 4.127 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.733 0.879 2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.432 1.953 5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.474 2.893 4.011 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.256 1.071 4.407 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.216 0.485 5.691 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.890 2.261 5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.796 3.408 6.497 1.00 0.00 H new ATOM 326 N LYS A 25 -14.087 2.771 1.721 1.00 0.00 N ATOM 327 CA LYS A 25 -13.111 3.507 0.926 1.00 0.00 C ATOM 328 C LYS A 25 -12.201 4.344 1.819 1.00 0.00 C ATOM 329 O LYS A 25 -10.978 4.222 1.763 1.00 0.00 O ATOM 330 CB LYS A 25 -13.823 4.410 -0.085 1.00 0.00 C ATOM 331 CG LYS A 25 -14.782 3.664 -0.996 1.00 0.00 C ATOM 332 CD LYS A 25 -15.550 4.618 -1.896 1.00 0.00 C ATOM 333 CE LYS A 25 -16.063 3.915 -3.144 1.00 0.00 C ATOM 334 NZ LYS A 25 -17.281 4.575 -3.691 1.00 0.00 N ATOM 0 H LYS A 25 -15.025 3.171 1.712 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.497 2.784 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.373 5.182 0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.076 4.918 -0.695 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.226 2.953 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.483 3.086 -0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.389 5.043 -1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.904 5.448 -2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.282 3.908 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.288 2.875 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.600 4.067 -4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.035 4.560 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.060 5.560 -3.940 1.00 0.00 H new ATOM 348 N ALA A 26 -12.807 5.193 2.643 1.00 0.00 N ATOM 349 CA ALA A 26 -12.051 6.047 3.550 1.00 0.00 C ATOM 350 C ALA A 26 -10.892 5.285 4.184 1.00 0.00 C ATOM 351 O ALA A 26 -9.782 5.806 4.300 1.00 0.00 O ATOM 352 CB ALA A 26 -12.965 6.613 4.627 1.00 0.00 C ATOM 0 H ALA A 26 -13.819 5.307 2.701 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.636 6.872 2.971 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.387 7.249 5.297 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.756 7.201 4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.408 5.795 5.195 1.00 0.00 H new ATOM 358 N HIS A 27 -11.156 4.048 4.593 1.00 0.00 N ATOM 359 CA HIS A 27 -10.134 3.214 5.216 1.00 0.00 C ATOM 360 C HIS A 27 -8.962 2.990 4.265 1.00 0.00 C ATOM 361 O HIS A 27 -7.813 3.276 4.601 1.00 0.00 O ATOM 362 CB HIS A 27 -10.729 1.870 5.637 1.00 0.00 C ATOM 363 CG HIS A 27 -11.715 1.977 6.760 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.873 0.998 7.718 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.595 2.956 7.075 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.809 1.370 8.573 1.00 0.00 C ATOM 367 NE2 HIS A 27 -13.263 2.554 8.206 1.00 0.00 N ATOM 0 H HIS A 27 -12.069 3.601 4.504 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.767 3.733 6.101 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.219 1.413 4.777 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.921 1.202 5.936 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.744 3.881 6.537 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.146 0.802 9.427 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.991 3.084 8.684 1.00 0.00 H new ATOM 375 N LEU A 28 -9.261 2.475 3.077 1.00 0.00 N ATOM 376 CA LEU A 28 -8.233 2.211 2.077 1.00 0.00 C ATOM 377 C LEU A 28 -7.556 3.505 1.637 1.00 0.00 C ATOM 378 O LEU A 28 -6.339 3.650 1.751 1.00 0.00 O ATOM 379 CB LEU A 28 -8.842 1.503 0.865 1.00 0.00 C ATOM 380 CG LEU A 28 -8.010 1.532 -0.417 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.851 0.551 -0.325 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.881 1.219 -1.625 1.00 0.00 C ATOM 0 H LEU A 28 -10.207 2.232 2.783 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.480 1.564 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.026 0.462 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.812 1.954 0.655 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.601 2.535 -0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.271 0.586 -1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.212 0.820 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.238 -0.457 -0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.272 1.244 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.320 0.228 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.676 1.961 -1.702 1.00 0.00 H new ATOM 394 N ALA A 29 -8.353 4.443 1.137 1.00 0.00 N ATOM 395 CA ALA A 29 -7.831 5.727 0.685 1.00 0.00 C ATOM 396 C ALA A 29 -6.947 6.366 1.750 1.00 0.00 C ATOM 397 O ALA A 29 -5.803 6.733 1.481 1.00 0.00 O ATOM 398 CB ALA A 29 -8.974 6.661 0.316 1.00 0.00 C ATOM 0 H ALA A 29 -9.362 4.338 1.035 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.219 5.551 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.570 7.616 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.564 6.215 -0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.608 6.822 1.188 1.00 0.00 H new ATOM 404 N GLN A 30 -7.484 6.496 2.959 1.00 0.00 N ATOM 405 CA GLN A 30 -6.742 7.093 4.064 1.00 0.00 C ATOM 406 C GLN A 30 -5.483 6.289 4.371 1.00 0.00 C ATOM 407 O GLN A 30 -4.511 6.820 4.908 1.00 0.00 O ATOM 408 CB GLN A 30 -7.624 7.179 5.310 1.00 0.00 C ATOM 409 CG GLN A 30 -7.085 8.122 6.374 1.00 0.00 C ATOM 410 CD GLN A 30 -7.300 9.581 6.023 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.398 10.115 6.185 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.250 10.235 5.540 1.00 0.00 N ATOM 0 H GLN A 30 -8.429 6.196 3.198 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.445 8.099 3.768 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.621 7.507 5.017 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.730 6.183 5.739 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.571 7.906 7.326 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.019 7.938 6.511 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.359 9.753 5.422 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.335 11.219 5.287 1.00 0.00 H new ATOM 421 N HIS A 31 -5.508 5.005 4.028 1.00 0.00 N ATOM 422 CA HIS A 31 -4.368 4.127 4.268 1.00 0.00 C ATOM 423 C HIS A 31 -3.273 4.364 3.232 1.00 0.00 C ATOM 424 O HIS A 31 -2.095 4.462 3.573 1.00 0.00 O ATOM 425 CB HIS A 31 -4.809 2.663 4.236 1.00 0.00 C ATOM 426 CG HIS A 31 -3.706 1.713 3.886 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.647 1.446 4.729 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.501 0.963 2.778 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.838 0.575 4.154 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.334 0.265 2.969 1.00 0.00 N ATOM 0 H HIS A 31 -6.305 4.549 3.583 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.966 4.355 5.255 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.214 2.393 5.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.617 2.551 3.513 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.510 1.857 5.652 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.137 0.921 1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.926 0.183 4.580 1.00 0.00 H new ATOM 438 N GLN A 32 -3.671 4.453 1.967 1.00 0.00 N ATOM 439 CA GLN A 32 -2.723 4.676 0.882 1.00 0.00 C ATOM 440 C GLN A 32 -1.652 5.682 1.294 1.00 0.00 C ATOM 441 O GLN A 32 -0.485 5.548 0.924 1.00 0.00 O ATOM 442 CB GLN A 32 -3.452 5.173 -0.367 1.00 0.00 C ATOM 443 CG GLN A 32 -4.433 4.163 -0.941 1.00 0.00 C ATOM 444 CD GLN A 32 -5.019 4.607 -2.267 1.00 0.00 C ATOM 445 OE1 GLN A 32 -4.529 5.549 -2.891 1.00 0.00 O ATOM 446 NE2 GLN A 32 -6.073 3.930 -2.705 1.00 0.00 N ATOM 0 H GLN A 32 -4.643 4.374 1.668 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.237 3.727 0.657 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.988 6.090 -0.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.716 5.427 -1.130 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.928 3.206 -1.074 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.241 4.001 -0.227 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.446 3.156 -2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.510 4.184 -3.591 1.00 0.00 H new ATOM 455 N LYS A 33 -2.056 6.688 2.061 1.00 0.00 N ATOM 456 CA LYS A 33 -1.132 7.717 2.525 1.00 0.00 C ATOM 457 C LYS A 33 0.130 7.091 3.109 1.00 0.00 C ATOM 458 O LYS A 33 1.246 7.479 2.764 1.00 0.00 O ATOM 459 CB LYS A 33 -1.808 8.603 3.573 1.00 0.00 C ATOM 460 CG LYS A 33 -2.759 9.629 2.982 1.00 0.00 C ATOM 461 CD LYS A 33 -4.088 9.000 2.598 1.00 0.00 C ATOM 462 CE LYS A 33 -5.096 10.052 2.161 1.00 0.00 C ATOM 463 NZ LYS A 33 -6.057 9.516 1.158 1.00 0.00 N ATOM 0 H LYS A 33 -3.018 6.813 2.375 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.849 8.330 1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.357 7.971 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.040 9.121 4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.928 10.428 3.704 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.304 10.085 2.103 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.933 8.285 1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.486 8.442 3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.643 10.414 3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.568 10.907 1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.869 9.948 0.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.946 8.484 1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.029 9.741 1.454 1.00 0.00 H new ATOM 477 N THR A 34 -0.054 6.117 3.996 1.00 0.00 N ATOM 478 CA THR A 34 1.070 5.437 4.628 1.00 0.00 C ATOM 479 C THR A 34 2.023 4.864 3.586 1.00 0.00 C ATOM 480 O THR A 34 3.196 4.620 3.870 1.00 0.00 O ATOM 481 CB THR A 34 0.591 4.300 5.550 1.00 0.00 C ATOM 482 OG1 THR A 34 1.669 3.858 6.383 1.00 0.00 O ATOM 483 CG2 THR A 34 0.061 3.130 4.735 1.00 0.00 C ATOM 0 H THR A 34 -0.971 5.782 4.293 1.00 0.00 H new ATOM 0 HA THR A 34 1.596 6.182 5.225 1.00 0.00 H new ATOM 0 HB THR A 34 -0.216 4.683 6.174 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.356 3.136 6.967 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.271 2.339 5.407 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.778 3.463 4.123 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.852 2.748 4.089 1.00 0.00 H new ATOM 491 N HIS A 35 1.512 4.652 2.377 1.00 0.00 N ATOM 492 CA HIS A 35 2.319 4.109 1.290 1.00 0.00 C ATOM 493 C HIS A 35 2.944 5.229 0.465 1.00 0.00 C ATOM 494 O HIS A 35 2.259 6.163 0.046 1.00 0.00 O ATOM 495 CB HIS A 35 1.467 3.212 0.392 1.00 0.00 C ATOM 496 CG HIS A 35 1.202 1.858 0.976 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.182 1.087 1.562 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.058 1.140 1.061 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.653 -0.049 1.983 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.365 -0.041 1.691 1.00 0.00 N ATOM 0 H HIS A 35 0.543 4.848 2.126 1.00 0.00 H new ATOM 0 HA HIS A 35 3.120 3.514 1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.516 3.707 0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.968 3.093 -0.569 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.163 1.351 1.656 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.915 1.440 0.701 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.183 -0.847 2.481 1.00 0.00 H new ATOM 508 N THR A 36 4.250 5.131 0.235 1.00 0.00 N ATOM 509 CA THR A 36 4.967 6.136 -0.539 1.00 0.00 C ATOM 510 C THR A 36 4.253 6.432 -1.853 1.00 0.00 C ATOM 511 O THR A 36 3.891 5.519 -2.593 1.00 0.00 O ATOM 512 CB THR A 36 6.410 5.689 -0.841 1.00 0.00 C ATOM 513 OG1 THR A 36 7.099 5.400 0.381 1.00 0.00 O ATOM 514 CG2 THR A 36 7.161 6.766 -1.610 1.00 0.00 C ATOM 0 H THR A 36 4.832 4.365 0.574 1.00 0.00 H new ATOM 0 HA THR A 36 4.994 7.041 0.068 1.00 0.00 H new ATOM 0 HB THR A 36 6.367 4.790 -1.455 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.015 5.115 0.181 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.177 6.427 -1.812 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.650 6.963 -2.553 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.194 7.680 -1.017 1.00 0.00 H new ATOM 522 N GLY A 37 4.054 7.716 -2.137 1.00 0.00 N ATOM 523 CA GLY A 37 3.385 8.109 -3.363 1.00 0.00 C ATOM 524 C GLY A 37 2.786 9.499 -3.277 1.00 0.00 C ATOM 525 O GLY A 37 1.601 9.689 -3.549 1.00 0.00 O ATOM 0 H GLY A 37 4.344 8.490 -1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.096 8.074 -4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.597 7.391 -3.590 1.00 0.00 H new ATOM 529 N GLU A 38 3.607 10.472 -2.896 1.00 0.00 N ATOM 530 CA GLU A 38 3.150 11.852 -2.773 1.00 0.00 C ATOM 531 C GLU A 38 4.328 12.821 -2.817 1.00 0.00 C ATOM 532 O GLU A 38 5.379 12.567 -2.228 1.00 0.00 O ATOM 533 CB GLU A 38 2.370 12.039 -1.470 1.00 0.00 C ATOM 534 CG GLU A 38 3.241 11.996 -0.227 1.00 0.00 C ATOM 535 CD GLU A 38 4.064 13.258 -0.047 1.00 0.00 C ATOM 536 OE1 GLU A 38 3.622 14.325 -0.521 1.00 0.00 O ATOM 537 OE2 GLU A 38 5.148 13.177 0.566 1.00 0.00 O ATOM 0 H GLU A 38 4.591 10.331 -2.667 1.00 0.00 H new ATOM 0 HA GLU A 38 2.493 12.067 -3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.847 12.995 -1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.609 11.262 -1.397 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.610 11.850 0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.909 11.136 -0.285 1.00 0.00 H new ATOM 544 N LYS A 39 4.144 13.934 -3.519 1.00 0.00 N ATOM 545 CA LYS A 39 5.190 14.944 -3.641 1.00 0.00 C ATOM 546 C LYS A 39 4.587 16.327 -3.861 1.00 0.00 C ATOM 547 O LYS A 39 3.788 16.545 -4.772 1.00 0.00 O ATOM 548 CB LYS A 39 6.131 14.596 -4.796 1.00 0.00 C ATOM 549 CG LYS A 39 7.406 15.422 -4.812 1.00 0.00 C ATOM 550 CD LYS A 39 8.559 14.654 -5.435 1.00 0.00 C ATOM 551 CE LYS A 39 8.589 14.823 -6.946 1.00 0.00 C ATOM 552 NZ LYS A 39 9.862 14.323 -7.535 1.00 0.00 N ATOM 0 H LYS A 39 3.280 14.160 -4.012 1.00 0.00 H new ATOM 0 HA LYS A 39 5.757 14.958 -2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.393 13.540 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.604 14.739 -5.739 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.237 16.343 -5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.667 15.710 -3.794 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.501 15.001 -5.010 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.469 13.596 -5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.749 14.287 -7.388 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.462 15.876 -7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.843 14.456 -8.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.662 14.852 -7.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.971 13.312 -7.318 1.00 0.00 H new ATOM 566 N PRO A 40 4.977 17.286 -3.008 1.00 0.00 N ATOM 567 CA PRO A 40 4.488 18.666 -3.091 1.00 0.00 C ATOM 568 C PRO A 40 5.026 19.399 -4.315 1.00 0.00 C ATOM 569 O PRO A 40 5.973 18.944 -4.956 1.00 0.00 O ATOM 570 CB PRO A 40 5.019 19.308 -1.807 1.00 0.00 C ATOM 571 CG PRO A 40 6.220 18.502 -1.449 1.00 0.00 C ATOM 572 CD PRO A 40 5.925 17.098 -1.898 1.00 0.00 C ATOM 0 HA PRO A 40 3.403 18.709 -3.188 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.278 20.355 -1.966 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.273 19.281 -1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.111 18.890 -1.942 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.408 18.537 -0.376 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.828 16.582 -2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.490 16.502 -1.095 1.00 0.00 H new ATOM 580 N SER A 41 4.416 20.536 -4.633 1.00 0.00 N ATOM 581 CA SER A 41 4.832 21.330 -5.783 1.00 0.00 C ATOM 582 C SER A 41 5.642 22.545 -5.340 1.00 0.00 C ATOM 583 O SER A 41 5.274 23.239 -4.393 1.00 0.00 O ATOM 584 CB SER A 41 3.610 21.783 -6.586 1.00 0.00 C ATOM 585 OG SER A 41 2.797 22.661 -5.825 1.00 0.00 O ATOM 0 H SER A 41 3.632 20.928 -4.111 1.00 0.00 H new ATOM 0 HA SER A 41 5.463 20.705 -6.416 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.935 22.283 -7.499 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.027 20.913 -6.889 1.00 0.00 H new ATOM 0 HG SER A 41 2.024 22.938 -6.360 1.00 0.00 H new ATOM 591 N GLY A 42 6.749 22.795 -6.032 1.00 0.00 N ATOM 592 CA GLY A 42 7.595 23.925 -5.696 1.00 0.00 C ATOM 593 C GLY A 42 6.818 25.223 -5.601 1.00 0.00 C ATOM 594 O GLY A 42 6.240 25.551 -4.564 1.00 0.00 O ATOM 0 H GLY A 42 7.075 22.235 -6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.092 23.733 -4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.376 24.027 -6.450 1.00 0.00 H new ATOM 598 N PRO A 43 6.798 25.988 -6.702 1.00 0.00 N ATOM 599 CA PRO A 43 6.090 27.270 -6.763 1.00 0.00 C ATOM 600 C PRO A 43 4.575 27.098 -6.736 1.00 0.00 C ATOM 601 O PRO A 43 4.054 26.048 -7.113 1.00 0.00 O ATOM 602 CB PRO A 43 6.538 27.859 -8.103 1.00 0.00 C ATOM 603 CG PRO A 43 6.910 26.678 -8.931 1.00 0.00 C ATOM 604 CD PRO A 43 7.464 25.660 -7.974 1.00 0.00 C ATOM 0 HA PRO A 43 6.319 27.903 -5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.738 28.434 -8.570 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.383 28.535 -7.975 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.043 26.284 -9.461 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.649 26.947 -9.685 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.239 24.643 -8.295 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.548 25.735 -7.891 1.00 0.00 H new ATOM 612 N SER A 44 3.874 28.135 -6.290 1.00 0.00 N ATOM 613 CA SER A 44 2.419 28.097 -6.211 1.00 0.00 C ATOM 614 C SER A 44 1.801 28.010 -7.604 1.00 0.00 C ATOM 615 O SER A 44 2.037 28.868 -8.454 1.00 0.00 O ATOM 616 CB SER A 44 1.893 29.337 -5.485 1.00 0.00 C ATOM 617 OG SER A 44 2.390 30.524 -6.078 1.00 0.00 O ATOM 0 H SER A 44 4.290 29.012 -5.978 1.00 0.00 H new ATOM 0 HA SER A 44 2.134 27.207 -5.649 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.803 29.343 -5.511 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.187 29.300 -4.436 1.00 0.00 H new ATOM 0 HG SER A 44 2.361 30.439 -7.054 1.00 0.00 H new ATOM 623 N SER A 45 1.011 26.965 -7.829 1.00 0.00 N ATOM 624 CA SER A 45 0.362 26.762 -9.120 1.00 0.00 C ATOM 625 C SER A 45 -1.153 26.891 -8.992 1.00 0.00 C ATOM 626 O SER A 45 -1.694 26.924 -7.888 1.00 0.00 O ATOM 627 CB SER A 45 0.723 25.387 -9.685 1.00 0.00 C ATOM 628 OG SER A 45 0.431 25.313 -11.069 1.00 0.00 O ATOM 0 H SER A 45 0.805 26.246 -7.135 1.00 0.00 H new ATOM 0 HA SER A 45 0.718 27.532 -9.804 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.783 25.190 -9.522 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.170 24.614 -9.151 1.00 0.00 H new ATOM 0 HG SER A 45 0.672 24.425 -11.407 1.00 0.00 H new ATOM 634 N GLY A 46 -1.833 26.963 -10.133 1.00 0.00 N ATOM 635 CA GLY A 46 -3.279 27.087 -10.128 1.00 0.00 C ATOM 636 C GLY A 46 -3.936 26.168 -9.118 1.00 0.00 C ATOM 637 O GLY A 46 -4.954 25.556 -9.439 1.00 0.00 O ATOM 0 H GLY A 46 -1.408 26.938 -11.060 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.551 28.119 -9.907 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.663 26.862 -11.123 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.521 -0.907 1.644 1.00 0.00 ZN