USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 26 SER OG : rot 180:sc= -0.208 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.1 X(o=-1.3,f=-1.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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= -0.0892 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.966 X(o=-0.97,f=-0.75) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.29) USER MOD Single : A 32 HIS : no HD1:sc= -3.64! C(o=-3.6!,f=-3.8!) USER MOD Single : A 33 SER OG : rot -41:sc= 0.881 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 -5.529 -3.704 -30.185 1.00 0.00 N ATOM 2 CA GLY A 1 -6.084 -3.944 -28.866 1.00 0.00 C ATOM 3 C GLY A 1 -5.134 -4.714 -27.969 1.00 0.00 C ATOM 4 O GLY A 1 -4.918 -5.910 -28.164 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.216 -3.175 -30.760 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.652 -3.151 -30.097 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.321 -4.613 -30.645 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.327 -2.990 -28.398 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.017 -4.499 -28.963 1.00 0.00 H new ATOM 8 N SER A 2 -4.565 -4.027 -26.984 1.00 0.00 N ATOM 9 CA SER A 2 -3.629 -4.652 -26.057 1.00 0.00 C ATOM 10 C SER A 2 -4.363 -5.552 -25.068 1.00 0.00 C ATOM 11 O SER A 2 -4.792 -5.104 -24.004 1.00 0.00 O ATOM 12 CB SER A 2 -2.837 -3.584 -25.301 1.00 0.00 C ATOM 13 OG SER A 2 -1.601 -4.099 -24.836 1.00 0.00 O ATOM 0 H SER A 2 -4.736 -3.037 -26.807 1.00 0.00 H new ATOM 0 HA SER A 2 -2.938 -5.265 -26.636 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.656 -2.730 -25.954 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.424 -3.221 -24.457 1.00 0.00 H new ATOM 0 HG SER A 2 -1.113 -3.396 -24.358 1.00 0.00 H new ATOM 19 N SER A 3 -4.505 -6.824 -25.427 1.00 0.00 N ATOM 20 CA SER A 3 -5.191 -7.787 -24.573 1.00 0.00 C ATOM 21 C SER A 3 -4.216 -8.439 -23.597 1.00 0.00 C ATOM 22 O SER A 3 -3.442 -9.320 -23.970 1.00 0.00 O ATOM 23 CB SER A 3 -5.871 -8.860 -25.425 1.00 0.00 C ATOM 24 OG SER A 3 -6.858 -9.553 -24.679 1.00 0.00 O ATOM 0 H SER A 3 -4.154 -7.212 -26.303 1.00 0.00 H new ATOM 0 HA SER A 3 -5.949 -7.253 -24.000 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.329 -8.398 -26.300 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.125 -9.565 -25.791 1.00 0.00 H new ATOM 0 HG SER A 3 -7.279 -10.232 -25.246 1.00 0.00 H new ATOM 30 N GLY A 4 -4.260 -7.998 -22.343 1.00 0.00 N ATOM 31 CA GLY A 4 -3.376 -8.548 -21.332 1.00 0.00 C ATOM 32 C GLY A 4 -4.101 -8.866 -20.040 1.00 0.00 C ATOM 33 O GLY A 4 -4.452 -7.964 -19.279 1.00 0.00 O ATOM 0 H GLY A 4 -4.892 -7.270 -22.010 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.910 -9.455 -21.716 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.574 -7.838 -21.130 1.00 0.00 H new ATOM 37 N SER A 5 -4.327 -10.152 -19.790 1.00 0.00 N ATOM 38 CA SER A 5 -5.020 -10.586 -18.583 1.00 0.00 C ATOM 39 C SER A 5 -4.383 -9.972 -17.340 1.00 0.00 C ATOM 40 O SER A 5 -5.046 -9.285 -16.564 1.00 0.00 O ATOM 41 CB SER A 5 -5.001 -12.112 -18.480 1.00 0.00 C ATOM 42 OG SER A 5 -6.032 -12.689 -19.261 1.00 0.00 O ATOM 0 H SER A 5 -4.040 -10.911 -20.408 1.00 0.00 H new ATOM 0 HA SER A 5 -6.054 -10.246 -18.645 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.034 -12.490 -18.812 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.119 -12.411 -17.438 1.00 0.00 H new ATOM 0 HG SER A 5 -5.997 -13.665 -19.179 1.00 0.00 H new ATOM 48 N SER A 6 -3.091 -10.227 -17.159 1.00 0.00 N ATOM 49 CA SER A 6 -2.363 -9.703 -16.008 1.00 0.00 C ATOM 50 C SER A 6 -3.250 -9.683 -14.767 1.00 0.00 C ATOM 51 O SER A 6 -3.256 -8.714 -14.010 1.00 0.00 O ATOM 52 CB SER A 6 -1.847 -8.293 -16.303 1.00 0.00 C ATOM 53 OG SER A 6 -2.901 -7.439 -16.712 1.00 0.00 O ATOM 0 H SER A 6 -2.527 -10.792 -17.793 1.00 0.00 H new ATOM 0 HA SER A 6 -1.515 -10.360 -15.816 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.368 -7.884 -15.413 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.087 -8.336 -17.083 1.00 0.00 H new ATOM 0 HG SER A 6 -2.545 -6.544 -16.893 1.00 0.00 H new ATOM 59 N GLY A 7 -4.000 -10.762 -14.566 1.00 0.00 N ATOM 60 CA GLY A 7 -4.882 -10.849 -13.417 1.00 0.00 C ATOM 61 C GLY A 7 -6.215 -11.485 -13.755 1.00 0.00 C ATOM 62 O GLY A 7 -7.265 -10.854 -13.625 1.00 0.00 O ATOM 0 H GLY A 7 -4.013 -11.578 -15.178 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.395 -11.428 -12.633 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.051 -9.849 -13.017 1.00 0.00 H new ATOM 66 N THR A 8 -6.177 -12.740 -14.194 1.00 0.00 N ATOM 67 CA THR A 8 -7.391 -13.461 -14.555 1.00 0.00 C ATOM 68 C THR A 8 -8.362 -13.524 -13.382 1.00 0.00 C ATOM 69 O THR A 8 -9.558 -13.283 -13.540 1.00 0.00 O ATOM 70 CB THR A 8 -7.075 -14.894 -15.024 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.278 -15.551 -15.436 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.410 -15.692 -13.912 1.00 0.00 C ATOM 0 H THR A 8 -5.318 -13.278 -14.308 1.00 0.00 H new ATOM 0 HA THR A 8 -7.853 -12.912 -15.376 1.00 0.00 H new ATOM 0 HB THR A 8 -6.388 -14.834 -15.868 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.068 -16.461 -15.734 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.196 -16.701 -14.266 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.480 -15.205 -13.621 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.077 -15.743 -13.052 1.00 0.00 H new ATOM 80 N GLY A 9 -7.840 -13.850 -12.204 1.00 0.00 N ATOM 81 CA GLY A 9 -8.676 -13.939 -11.021 1.00 0.00 C ATOM 82 C GLY A 9 -8.570 -12.708 -10.142 1.00 0.00 C ATOM 83 O GLY A 9 -7.562 -12.505 -9.467 1.00 0.00 O ATOM 0 H GLY A 9 -6.853 -14.054 -12.047 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.714 -14.078 -11.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.392 -14.819 -10.444 1.00 0.00 H new ATOM 87 N GLU A 10 -9.613 -11.884 -10.153 1.00 0.00 N ATOM 88 CA GLU A 10 -9.631 -10.665 -9.353 1.00 0.00 C ATOM 89 C GLU A 10 -9.092 -10.927 -7.950 1.00 0.00 C ATOM 90 O GLU A 10 -9.570 -11.815 -7.244 1.00 0.00 O ATOM 91 CB GLU A 10 -11.053 -10.105 -9.268 1.00 0.00 C ATOM 92 CG GLU A 10 -11.599 -9.625 -10.603 1.00 0.00 C ATOM 93 CD GLU A 10 -13.105 -9.451 -10.588 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.820 -10.464 -10.738 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.568 -8.303 -10.427 1.00 0.00 O ATOM 0 H GLU A 10 -10.456 -12.038 -10.707 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.988 -9.932 -9.840 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.714 -10.875 -8.870 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.066 -9.276 -8.560 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.130 -8.676 -10.863 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.327 -10.339 -11.380 1.00 0.00 H new ATOM 102 N LYS A 11 -8.091 -10.148 -7.553 1.00 0.00 N ATOM 103 CA LYS A 11 -7.485 -10.294 -6.234 1.00 0.00 C ATOM 104 C LYS A 11 -8.476 -9.922 -5.136 1.00 0.00 C ATOM 105 O LYS A 11 -9.387 -9.119 -5.334 1.00 0.00 O ATOM 106 CB LYS A 11 -6.235 -9.418 -6.126 1.00 0.00 C ATOM 107 CG LYS A 11 -5.334 -9.490 -7.346 1.00 0.00 C ATOM 108 CD LYS A 11 -4.850 -10.908 -7.598 1.00 0.00 C ATOM 109 CE LYS A 11 -4.522 -11.133 -9.067 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.723 -12.372 -9.274 1.00 0.00 N ATOM 0 H LYS A 11 -7.682 -9.409 -8.125 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.202 -11.339 -6.104 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.539 -8.383 -5.970 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.666 -9.719 -5.246 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.875 -9.128 -8.221 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.477 -8.831 -7.206 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.965 -11.105 -6.992 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.616 -11.616 -7.283 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.447 -11.198 -9.640 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.969 -10.276 -9.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.520 -12.489 -10.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.829 -12.300 -8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.261 -13.193 -8.931 1.00 0.00 H new ATOM 124 N PRO A 12 -8.295 -10.519 -3.948 1.00 0.00 N ATOM 125 CA PRO A 12 -9.163 -10.264 -2.794 1.00 0.00 C ATOM 126 C PRO A 12 -8.977 -8.861 -2.228 1.00 0.00 C ATOM 127 O PRO A 12 -9.887 -8.303 -1.613 1.00 0.00 O ATOM 128 CB PRO A 12 -8.716 -11.315 -1.775 1.00 0.00 C ATOM 129 CG PRO A 12 -7.306 -11.625 -2.145 1.00 0.00 C ATOM 130 CD PRO A 12 -7.230 -11.487 -3.640 1.00 0.00 C ATOM 0 HA PRO A 12 -10.219 -10.327 -3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.783 -10.933 -0.756 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.343 -12.205 -1.823 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.614 -10.940 -1.654 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.033 -12.633 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.253 -11.125 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.397 -12.441 -4.141 1.00 0.00 H new ATOM 138 N TYR A 13 -7.794 -8.294 -2.439 1.00 0.00 N ATOM 139 CA TYR A 13 -7.489 -6.956 -1.948 1.00 0.00 C ATOM 140 C TYR A 13 -7.308 -5.979 -3.105 1.00 0.00 C ATOM 141 O TYR A 13 -6.320 -6.041 -3.838 1.00 0.00 O ATOM 142 CB TYR A 13 -6.225 -6.982 -1.086 1.00 0.00 C ATOM 143 CG TYR A 13 -6.013 -8.293 -0.362 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.079 -8.967 0.222 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.748 -8.858 -0.264 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.889 -10.164 0.885 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.549 -10.055 0.396 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.623 -10.704 0.969 1.00 0.00 C ATOM 149 OH TYR A 13 -5.430 -11.897 1.627 1.00 0.00 O ATOM 0 H TYR A 13 -7.031 -8.741 -2.947 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.329 -6.620 -1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.360 -6.782 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.278 -6.176 -0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.072 -8.548 0.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.905 -8.353 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.728 -10.674 1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.559 -10.480 0.463 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.481 -12.139 1.594 1.00 0.00 H new ATOM 159 N LYS A 14 -8.269 -5.075 -3.264 1.00 0.00 N ATOM 160 CA LYS A 14 -8.218 -4.082 -4.330 1.00 0.00 C ATOM 161 C LYS A 14 -8.191 -2.669 -3.756 1.00 0.00 C ATOM 162 O LYS A 14 -8.911 -2.359 -2.807 1.00 0.00 O ATOM 163 CB LYS A 14 -9.421 -4.242 -5.263 1.00 0.00 C ATOM 164 CG LYS A 14 -9.572 -3.107 -6.261 1.00 0.00 C ATOM 165 CD LYS A 14 -11.015 -2.949 -6.711 1.00 0.00 C ATOM 166 CE LYS A 14 -11.100 -2.349 -8.106 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.977 -3.388 -9.166 1.00 0.00 N ATOM 0 H LYS A 14 -9.094 -5.010 -2.667 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.302 -4.242 -4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.326 -5.182 -5.806 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.329 -4.311 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.226 -2.177 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.938 -3.296 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.509 -3.921 -6.701 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.550 -2.312 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.050 -1.826 -8.219 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.311 -1.608 -8.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.040 -2.938 -10.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.060 -3.870 -9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.745 -4.082 -9.063 1.00 0.00 H new ATOM 181 N CYS A 15 -7.356 -1.815 -4.339 1.00 0.00 N ATOM 182 CA CYS A 15 -7.235 -0.434 -3.887 1.00 0.00 C ATOM 183 C CYS A 15 -8.570 0.295 -4.004 1.00 0.00 C ATOM 184 O CYS A 15 -9.566 -0.281 -4.439 1.00 0.00 O ATOM 185 CB CYS A 15 -6.167 0.299 -4.701 1.00 0.00 C ATOM 186 SG CYS A 15 -5.278 1.588 -3.770 1.00 0.00 S ATOM 0 H CYS A 15 -6.753 -2.055 -5.126 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.938 -0.445 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.446 -0.429 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.638 0.754 -5.572 1.00 0.00 H new ATOM 191 N GLN A 16 -8.580 1.565 -3.612 1.00 0.00 N ATOM 192 CA GLN A 16 -9.793 2.373 -3.672 1.00 0.00 C ATOM 193 C GLN A 16 -9.530 3.698 -4.380 1.00 0.00 C ATOM 194 O GLN A 16 -10.424 4.269 -5.004 1.00 0.00 O ATOM 195 CB GLN A 16 -10.329 2.632 -2.263 1.00 0.00 C ATOM 196 CG GLN A 16 -10.460 1.373 -1.422 1.00 0.00 C ATOM 197 CD GLN A 16 -11.370 0.339 -2.055 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.491 0.646 -2.460 1.00 0.00 O ATOM 199 NE2 GLN A 16 -10.890 -0.896 -2.145 1.00 0.00 N ATOM 0 H GLN A 16 -7.763 2.056 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.540 1.820 -4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.666 3.332 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.304 3.113 -2.337 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.472 0.938 -1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.846 1.637 -0.438 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.955 -1.106 -1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.456 -1.634 -2.563 1.00 0.00 H new ATOM 208 N VAL A 17 -8.296 4.182 -4.280 1.00 0.00 N ATOM 209 CA VAL A 17 -7.914 5.439 -4.911 1.00 0.00 C ATOM 210 C VAL A 17 -7.722 5.264 -6.413 1.00 0.00 C ATOM 211 O VAL A 17 -8.155 6.100 -7.208 1.00 0.00 O ATOM 212 CB VAL A 17 -6.617 6.003 -4.301 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.832 6.381 -2.844 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.484 4.997 -4.438 1.00 0.00 C ATOM 0 H VAL A 17 -7.544 3.722 -3.768 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.727 6.143 -4.731 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.341 6.905 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.905 6.777 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.613 7.139 -2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.133 5.498 -2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.575 5.411 -4.002 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.749 4.077 -3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.315 4.781 -5.493 1.00 0.00 H new ATOM 224 N CYS A 18 -7.070 4.172 -6.797 1.00 0.00 N ATOM 225 CA CYS A 18 -6.819 3.885 -8.204 1.00 0.00 C ATOM 226 C CYS A 18 -7.599 2.654 -8.656 1.00 0.00 C ATOM 227 O CYS A 18 -7.973 2.536 -9.822 1.00 0.00 O ATOM 228 CB CYS A 18 -5.323 3.671 -8.444 1.00 0.00 C ATOM 229 SG CYS A 18 -4.645 2.188 -7.633 1.00 0.00 S ATOM 0 H CYS A 18 -6.705 3.470 -6.153 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.155 4.741 -8.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.145 3.599 -9.517 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.780 4.547 -8.089 1.00 0.00 H new ATOM 234 N GLY A 19 -7.841 1.738 -7.723 1.00 0.00 N ATOM 235 CA GLY A 19 -8.575 0.528 -8.043 1.00 0.00 C ATOM 236 C GLY A 19 -7.660 -0.636 -8.369 1.00 0.00 C ATOM 237 O GLY A 19 -8.065 -1.585 -9.041 1.00 0.00 O ATOM 0 H GLY A 19 -7.542 1.813 -6.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.213 0.260 -7.201 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.232 0.719 -8.892 1.00 0.00 H new ATOM 241 N LYS A 20 -6.422 -0.564 -7.892 1.00 0.00 N ATOM 242 CA LYS A 20 -5.446 -1.620 -8.136 1.00 0.00 C ATOM 243 C LYS A 20 -5.845 -2.906 -7.420 1.00 0.00 C ATOM 244 O LYS A 20 -6.836 -2.940 -6.691 1.00 0.00 O ATOM 245 CB LYS A 20 -4.057 -1.175 -7.671 1.00 0.00 C ATOM 246 CG LYS A 20 -3.262 -0.446 -8.741 1.00 0.00 C ATOM 247 CD LYS A 20 -2.574 -1.419 -9.684 1.00 0.00 C ATOM 248 CE LYS A 20 -1.397 -0.768 -10.394 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.842 0.153 -11.476 1.00 0.00 N ATOM 0 H LYS A 20 -6.071 0.214 -7.334 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.419 -1.815 -9.208 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.165 -0.524 -6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.495 -2.050 -7.345 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.927 0.205 -9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.516 0.194 -8.269 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.227 -2.287 -9.123 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.290 -1.781 -10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.797 -0.216 -9.671 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.755 -1.541 -10.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.011 0.576 -11.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.393 -0.379 -12.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.434 0.906 -11.070 1.00 0.00 H new ATOM 263 N ALA A 21 -5.067 -3.962 -7.633 1.00 0.00 N ATOM 264 CA ALA A 21 -5.337 -5.249 -7.005 1.00 0.00 C ATOM 265 C ALA A 21 -4.045 -6.013 -6.738 1.00 0.00 C ATOM 266 O ALA A 21 -3.078 -5.900 -7.492 1.00 0.00 O ATOM 267 CB ALA A 21 -6.271 -6.076 -7.877 1.00 0.00 C ATOM 0 H ALA A 21 -4.244 -3.951 -8.236 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.822 -5.062 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.464 -7.035 -7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.211 -5.542 -8.012 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.807 -6.245 -8.849 1.00 0.00 H new ATOM 273 N PHE A 22 -4.034 -6.790 -5.661 1.00 0.00 N ATOM 274 CA PHE A 22 -2.858 -7.572 -5.294 1.00 0.00 C ATOM 275 C PHE A 22 -3.259 -8.830 -4.530 1.00 0.00 C ATOM 276 O PHE A 22 -3.836 -8.754 -3.445 1.00 0.00 O ATOM 277 CB PHE A 22 -1.904 -6.729 -4.446 1.00 0.00 C ATOM 278 CG PHE A 22 -1.733 -5.325 -4.952 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.779 -4.419 -4.886 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.526 -4.911 -5.492 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.625 -3.127 -5.352 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.366 -3.620 -5.959 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.417 -2.727 -5.888 1.00 0.00 C ATOM 0 H PHE A 22 -4.826 -6.896 -5.026 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.350 -7.871 -6.211 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.275 -6.695 -3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.930 -7.217 -4.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.725 -4.726 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.299 -5.605 -5.549 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.449 -2.431 -5.297 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.580 -3.310 -6.379 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.294 -1.717 -6.251 1.00 0.00 H new ATOM 293 N ARG A 23 -2.948 -9.988 -5.104 1.00 0.00 N ATOM 294 CA ARG A 23 -3.277 -11.263 -4.479 1.00 0.00 C ATOM 295 C ARG A 23 -2.758 -11.316 -3.045 1.00 0.00 C ATOM 296 O ARG A 23 -3.226 -12.113 -2.233 1.00 0.00 O ATOM 297 CB ARG A 23 -2.688 -12.420 -5.289 1.00 0.00 C ATOM 298 CG ARG A 23 -1.401 -12.061 -6.015 1.00 0.00 C ATOM 299 CD ARG A 23 -0.622 -13.304 -6.415 1.00 0.00 C ATOM 300 NE ARG A 23 -0.211 -14.090 -5.255 1.00 0.00 N ATOM 301 CZ ARG A 23 0.419 -15.256 -5.343 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.710 -15.768 -6.531 1.00 0.00 N ATOM 303 NH2 ARG A 23 0.761 -15.912 -4.241 1.00 0.00 N ATOM 0 H ARG A 23 -2.469 -10.069 -6.001 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.363 -11.359 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.497 -13.260 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.426 -12.755 -6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.635 -11.475 -6.904 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.783 -11.434 -5.373 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.236 -13.921 -7.071 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.260 -13.011 -6.985 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.419 -13.723 -4.326 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.450 -15.266 -7.380 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.194 -16.664 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.540 -15.521 -3.325 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.245 -16.807 -4.310 1.00 0.00 H new ATOM 317 N VAL A 24 -1.786 -10.461 -2.742 1.00 0.00 N ATOM 318 CA VAL A 24 -1.203 -10.410 -1.406 1.00 0.00 C ATOM 319 C VAL A 24 -1.493 -9.074 -0.731 1.00 0.00 C ATOM 320 O VAL A 24 -1.789 -8.082 -1.396 1.00 0.00 O ATOM 321 CB VAL A 24 0.321 -10.630 -1.450 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.662 -11.837 -2.310 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.024 -9.383 -1.965 1.00 0.00 C ATOM 0 H VAL A 24 -1.386 -9.795 -3.403 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.662 -11.213 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 24 0.672 -10.825 -0.437 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.743 -11.976 -2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.189 -12.726 -1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.299 -11.675 -3.325 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.100 -9.556 -1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.670 -9.155 -2.970 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.806 -8.544 -1.305 1.00 0.00 H new ATOM 333 N SER A 25 -1.406 -9.057 0.595 1.00 0.00 N ATOM 334 CA SER A 25 -1.662 -7.843 1.362 1.00 0.00 C ATOM 335 C SER A 25 -0.424 -6.953 1.401 1.00 0.00 C ATOM 336 O SER A 25 -0.515 -5.737 1.235 1.00 0.00 O ATOM 337 CB SER A 25 -2.095 -8.196 2.786 1.00 0.00 C ATOM 338 OG SER A 25 -2.262 -7.030 3.573 1.00 0.00 O ATOM 0 H SER A 25 -1.160 -9.870 1.161 1.00 0.00 H new ATOM 0 HA SER A 25 -2.466 -7.295 0.870 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.030 -8.756 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.349 -8.845 3.246 1.00 0.00 H new ATOM 0 HG SER A 25 -2.540 -7.283 4.478 1.00 0.00 H new ATOM 344 N SER A 26 0.733 -7.569 1.622 1.00 0.00 N ATOM 345 CA SER A 26 1.990 -6.833 1.687 1.00 0.00 C ATOM 346 C SER A 26 2.148 -5.919 0.477 1.00 0.00 C ATOM 347 O SER A 26 2.236 -4.698 0.613 1.00 0.00 O ATOM 348 CB SER A 26 3.170 -7.804 1.764 1.00 0.00 C ATOM 349 OG SER A 26 3.298 -8.547 0.565 1.00 0.00 O ATOM 0 H SER A 26 0.826 -8.575 1.759 1.00 0.00 H new ATOM 0 HA SER A 26 1.975 -6.217 2.586 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.089 -7.250 1.952 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.031 -8.484 2.604 1.00 0.00 H new ATOM 0 HG SER A 26 4.060 -9.159 0.639 1.00 0.00 H new ATOM 355 N HIS A 27 2.182 -6.518 -0.709 1.00 0.00 N ATOM 356 CA HIS A 27 2.329 -5.758 -1.946 1.00 0.00 C ATOM 357 C HIS A 27 1.346 -4.591 -1.986 1.00 0.00 C ATOM 358 O HIS A 27 1.747 -3.433 -2.113 1.00 0.00 O ATOM 359 CB HIS A 27 2.109 -6.666 -3.156 1.00 0.00 C ATOM 360 CG HIS A 27 3.228 -7.634 -3.389 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.334 -8.402 -4.530 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.295 -7.956 -2.620 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.416 -9.155 -4.452 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.017 -8.903 -3.303 1.00 0.00 N ATOM 0 H HIS A 27 2.110 -7.527 -0.840 1.00 0.00 H new ATOM 0 HA HIS A 27 3.343 -5.359 -1.980 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.181 -7.222 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.982 -6.048 -4.045 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.534 -7.545 -1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.752 -9.857 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.878 -9.341 -2.976 1.00 0.00 H new ATOM 372 N LEU A 28 0.060 -4.903 -1.878 1.00 0.00 N ATOM 373 CA LEU A 28 -0.980 -3.881 -1.903 1.00 0.00 C ATOM 374 C LEU A 28 -0.632 -2.727 -0.967 1.00 0.00 C ATOM 375 O LEU A 28 -0.861 -1.562 -1.290 1.00 0.00 O ATOM 376 CB LEU A 28 -2.328 -4.486 -1.505 1.00 0.00 C ATOM 377 CG LEU A 28 -3.418 -3.492 -1.103 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.554 -2.397 -2.150 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.745 -4.208 -0.903 1.00 0.00 C ATOM 0 H LEU A 28 -0.288 -5.856 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.049 -3.493 -2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.697 -5.081 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.165 -5.171 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.131 -3.030 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.334 -1.699 -1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.608 -1.865 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.818 -2.842 -3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.509 -3.485 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.038 -4.698 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.640 -4.955 -0.116 1.00 0.00 H new ATOM 391 N VAL A 29 -0.076 -3.060 0.193 1.00 0.00 N ATOM 392 CA VAL A 29 0.308 -2.052 1.174 1.00 0.00 C ATOM 393 C VAL A 29 1.387 -1.129 0.620 1.00 0.00 C ATOM 394 O VAL A 29 1.224 0.091 0.602 1.00 0.00 O ATOM 395 CB VAL A 29 0.820 -2.700 2.474 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.278 -1.635 3.458 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.258 -3.579 3.091 1.00 0.00 C ATOM 0 H VAL A 29 0.119 -4.020 0.477 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.586 -1.469 1.395 1.00 0.00 H new ATOM 0 HB VAL A 29 1.677 -3.329 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.636 -2.112 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.084 -1.051 3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.443 -0.977 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.121 -4.029 4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.135 -2.973 3.319 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.533 -4.365 2.388 1.00 0.00 H new ATOM 407 N GLN A 30 2.489 -1.720 0.169 1.00 0.00 N ATOM 408 CA GLN A 30 3.596 -0.949 -0.385 1.00 0.00 C ATOM 409 C GLN A 30 3.124 -0.073 -1.541 1.00 0.00 C ATOM 410 O GLN A 30 3.750 0.937 -1.864 1.00 0.00 O ATOM 411 CB GLN A 30 4.709 -1.885 -0.860 1.00 0.00 C ATOM 412 CG GLN A 30 5.283 -2.757 0.244 1.00 0.00 C ATOM 413 CD GLN A 30 5.678 -1.960 1.472 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.845 -1.610 1.650 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.705 -1.668 2.327 1.00 0.00 N ATOM 0 H GLN A 30 2.639 -2.729 0.176 1.00 0.00 H new ATOM 0 HA GLN A 30 3.985 -0.302 0.401 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.321 -2.525 -1.652 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.512 -1.290 -1.296 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.548 -3.511 0.526 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.155 -3.289 -0.135 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.752 -1.978 2.140 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.911 -1.133 3.171 1.00 0.00 H new ATOM 424 N HIS A 31 2.016 -0.466 -2.162 1.00 0.00 N ATOM 425 CA HIS A 31 1.460 0.284 -3.282 1.00 0.00 C ATOM 426 C HIS A 31 0.613 1.452 -2.787 1.00 0.00 C ATOM 427 O HIS A 31 0.408 2.432 -3.505 1.00 0.00 O ATOM 428 CB HIS A 31 0.617 -0.633 -4.169 1.00 0.00 C ATOM 429 CG HIS A 31 -0.509 0.072 -4.861 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.349 0.768 -6.040 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.817 0.185 -4.533 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.510 1.280 -6.408 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.418 0.940 -5.511 1.00 0.00 N ATOM 0 H HIS A 31 1.486 -1.300 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 31 2.289 0.682 -3.868 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.262 -1.093 -4.918 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.210 -1.440 -3.560 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.529 0.872 -6.549 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.299 -0.239 -3.664 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.687 1.875 -7.292 1.00 0.00 H new ATOM 441 N HIS A 32 0.122 1.341 -1.557 1.00 0.00 N ATOM 442 CA HIS A 32 -0.703 2.389 -0.966 1.00 0.00 C ATOM 443 C HIS A 32 0.126 3.637 -0.680 1.00 0.00 C ATOM 444 O HIS A 32 -0.396 4.645 -0.204 1.00 0.00 O ATOM 445 CB HIS A 32 -1.354 1.888 0.324 1.00 0.00 C ATOM 446 CG HIS A 32 -2.582 1.062 0.094 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.565 1.410 -0.808 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.982 -0.104 0.653 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.518 0.495 -0.792 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.188 -0.435 0.085 1.00 0.00 N ATOM 0 H HIS A 32 0.281 0.537 -0.950 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.484 2.649 -1.681 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.628 1.297 0.882 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.614 2.744 0.947 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.452 -0.669 1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.415 0.506 -1.394 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.739 -1.265 0.305 1.00 0.00 H new ATOM 458 N SER A 33 1.420 3.562 -0.972 1.00 0.00 N ATOM 459 CA SER A 33 2.323 4.684 -0.742 1.00 0.00 C ATOM 460 C SER A 33 2.826 5.257 -2.064 1.00 0.00 C ATOM 461 O SER A 33 3.703 6.120 -2.086 1.00 0.00 O ATOM 462 CB SER A 33 3.507 4.245 0.121 1.00 0.00 C ATOM 463 OG SER A 33 4.377 5.332 0.384 1.00 0.00 O ATOM 0 H SER A 33 1.867 2.736 -1.369 1.00 0.00 H new ATOM 0 HA SER A 33 1.769 5.462 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.142 3.831 1.061 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.055 3.451 -0.385 1.00 0.00 H new ATOM 0 HG SER A 33 4.477 5.874 -0.426 1.00 0.00 H new ATOM 469 N VAL A 34 2.263 4.769 -3.165 1.00 0.00 N ATOM 470 CA VAL A 34 2.653 5.232 -4.492 1.00 0.00 C ATOM 471 C VAL A 34 1.883 6.489 -4.883 1.00 0.00 C ATOM 472 O VAL A 34 2.404 7.354 -5.588 1.00 0.00 O ATOM 473 CB VAL A 34 2.416 4.145 -5.557 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.983 2.812 -5.095 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.932 4.022 -5.871 1.00 0.00 C ATOM 0 H VAL A 34 1.536 4.054 -3.164 1.00 0.00 H new ATOM 0 HA VAL A 34 3.718 5.461 -4.448 1.00 0.00 H new ATOM 0 HB VAL A 34 2.935 4.436 -6.470 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.806 2.056 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.055 2.912 -4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.495 2.511 -4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.783 3.250 -6.625 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.389 3.754 -4.965 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.560 4.974 -6.248 1.00 0.00 H new ATOM 485 N HIS A 35 0.640 6.583 -4.421 1.00 0.00 N ATOM 486 CA HIS A 35 -0.202 7.735 -4.722 1.00 0.00 C ATOM 487 C HIS A 35 0.217 8.946 -3.893 1.00 0.00 C ATOM 488 O HIS A 35 0.442 10.030 -4.430 1.00 0.00 O ATOM 489 CB HIS A 35 -1.670 7.404 -4.456 1.00 0.00 C ATOM 490 CG HIS A 35 -2.067 6.033 -4.911 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.006 5.630 -6.228 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.530 4.969 -4.214 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.417 4.378 -6.322 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.739 3.953 -5.114 1.00 0.00 N ATOM 0 H HIS A 35 0.194 5.876 -3.837 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.078 7.978 -5.777 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.866 7.494 -3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.297 8.140 -4.959 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.693 6.208 -7.008 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.703 4.927 -3.149 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.479 3.800 -7.232 1.00 0.00 H new ATOM 502 N SER A 36 0.320 8.752 -2.582 1.00 0.00 N ATOM 503 CA SER A 36 0.707 9.829 -1.679 1.00 0.00 C ATOM 504 C SER A 36 2.188 10.161 -1.832 1.00 0.00 C ATOM 505 O SER A 36 3.049 9.297 -1.673 1.00 0.00 O ATOM 506 CB SER A 36 0.408 9.440 -0.230 1.00 0.00 C ATOM 507 OG SER A 36 -0.946 9.700 0.098 1.00 0.00 O ATOM 0 H SER A 36 0.141 7.859 -2.122 1.00 0.00 H new ATOM 0 HA SER A 36 0.125 10.714 -1.938 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.625 8.382 -0.082 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.062 9.996 0.442 1.00 0.00 H new ATOM 0 HG SER A 36 -1.113 9.441 1.028 1.00 0.00 H new ATOM 513 N GLY A 37 2.477 11.421 -2.144 1.00 0.00 N ATOM 514 CA GLY A 37 3.854 11.846 -2.314 1.00 0.00 C ATOM 515 C GLY A 37 3.986 13.351 -2.433 1.00 0.00 C ATOM 516 O GLY A 37 3.748 13.919 -3.498 1.00 0.00 O ATOM 0 H GLY A 37 1.782 12.155 -2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.445 11.498 -1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.268 11.376 -3.206 1.00 0.00 H new ATOM 520 N GLU A 38 4.365 13.999 -1.336 1.00 0.00 N ATOM 521 CA GLU A 38 4.525 15.448 -1.322 1.00 0.00 C ATOM 522 C GLU A 38 3.528 16.115 -2.265 1.00 0.00 C ATOM 523 O GLU A 38 3.893 16.981 -3.060 1.00 0.00 O ATOM 524 CB GLU A 38 5.953 15.830 -1.719 1.00 0.00 C ATOM 525 CG GLU A 38 7.021 15.121 -0.904 1.00 0.00 C ATOM 526 CD GLU A 38 8.426 15.518 -1.313 1.00 0.00 C ATOM 527 OE1 GLU A 38 8.630 16.699 -1.663 1.00 0.00 O ATOM 528 OE2 GLU A 38 9.321 14.648 -1.284 1.00 0.00 O ATOM 0 H GLU A 38 4.567 13.544 -0.446 1.00 0.00 H new ATOM 0 HA GLU A 38 4.331 15.799 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.101 15.601 -2.774 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.077 16.907 -1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.877 15.347 0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.904 14.043 -1.018 1.00 0.00 H new ATOM 535 N ARG A 39 2.267 15.704 -2.170 1.00 0.00 N ATOM 536 CA ARG A 39 1.217 16.260 -3.015 1.00 0.00 C ATOM 537 C ARG A 39 -0.109 16.325 -2.262 1.00 0.00 C ATOM 538 O ARG A 39 -0.379 15.531 -1.361 1.00 0.00 O ATOM 539 CB ARG A 39 1.056 15.419 -4.283 1.00 0.00 C ATOM 540 CG ARG A 39 2.087 15.730 -5.355 1.00 0.00 C ATOM 541 CD ARG A 39 1.893 14.857 -6.585 1.00 0.00 C ATOM 542 NE ARG A 39 0.695 15.227 -7.335 1.00 0.00 N ATOM 543 CZ ARG A 39 0.080 14.412 -8.185 1.00 0.00 C ATOM 544 NH1 ARG A 39 0.546 13.188 -8.391 1.00 0.00 N ATOM 545 NH2 ARG A 39 -1.005 14.821 -8.830 1.00 0.00 N ATOM 0 H ARG A 39 1.948 14.988 -1.517 1.00 0.00 H new ATOM 0 HA ARG A 39 1.506 17.273 -3.294 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.125 14.363 -4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.059 15.581 -4.692 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.014 16.780 -5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.089 15.577 -4.953 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.766 14.942 -7.232 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.822 13.813 -6.281 1.00 0.00 H new ATOM 0 HE ARG A 39 0.310 16.162 -7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.379 12.869 -7.896 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.071 12.565 -9.044 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.367 15.762 -8.673 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.477 14.195 -9.483 1.00 0.00 H new ATOM 559 N PRO A 40 -0.957 17.293 -2.640 1.00 0.00 N ATOM 560 CA PRO A 40 -2.269 17.485 -2.014 1.00 0.00 C ATOM 561 C PRO A 40 -3.243 16.363 -2.355 1.00 0.00 C ATOM 562 O PRO A 40 -3.320 15.921 -3.501 1.00 0.00 O ATOM 563 CB PRO A 40 -2.753 18.811 -2.605 1.00 0.00 C ATOM 564 CG PRO A 40 -2.040 18.928 -3.908 1.00 0.00 C ATOM 565 CD PRO A 40 -0.701 18.274 -3.707 1.00 0.00 C ATOM 0 HA PRO A 40 -2.206 17.485 -0.926 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.834 18.811 -2.744 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.516 19.647 -1.948 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.599 18.436 -4.704 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.925 19.973 -4.197 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.348 17.793 -4.619 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.060 18.998 -3.414 1.00 0.00 H new ATOM 573 N SER A 41 -3.986 15.906 -1.352 1.00 0.00 N ATOM 574 CA SER A 41 -4.954 14.832 -1.545 1.00 0.00 C ATOM 575 C SER A 41 -6.338 15.397 -1.850 1.00 0.00 C ATOM 576 O SER A 41 -6.718 16.449 -1.339 1.00 0.00 O ATOM 577 CB SER A 41 -5.017 13.943 -0.302 1.00 0.00 C ATOM 578 OG SER A 41 -6.037 12.967 -0.423 1.00 0.00 O ATOM 0 H SER A 41 -3.936 16.263 -0.398 1.00 0.00 H new ATOM 0 HA SER A 41 -4.629 14.232 -2.395 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.055 13.452 -0.154 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.200 14.558 0.579 1.00 0.00 H new ATOM 0 HG SER A 41 -6.055 12.411 0.384 1.00 0.00 H new ATOM 584 N GLY A 42 -7.088 14.689 -2.690 1.00 0.00 N ATOM 585 CA GLY A 42 -8.422 15.134 -3.050 1.00 0.00 C ATOM 586 C GLY A 42 -9.496 14.158 -2.614 1.00 0.00 C ATOM 587 O GLY A 42 -10.024 13.385 -3.413 1.00 0.00 O ATOM 0 H GLY A 42 -6.795 13.815 -3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.612 16.106 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.477 15.271 -4.130 1.00 0.00 H new ATOM 591 N PRO A 43 -9.834 14.185 -1.316 1.00 0.00 N ATOM 592 CA PRO A 43 -10.855 13.301 -0.745 1.00 0.00 C ATOM 593 C PRO A 43 -12.260 13.656 -1.220 1.00 0.00 C ATOM 594 O PRO A 43 -12.444 14.585 -2.007 1.00 0.00 O ATOM 595 CB PRO A 43 -10.725 13.535 0.762 1.00 0.00 C ATOM 596 CG PRO A 43 -10.148 14.903 0.884 1.00 0.00 C ATOM 597 CD PRO A 43 -9.247 15.081 -0.306 1.00 0.00 C ATOM 0 HA PRO A 43 -10.708 12.263 -1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.693 13.468 1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.078 12.790 1.224 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.934 15.658 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.591 15.010 1.815 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -9.232 16.116 -0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.218 14.807 -0.075 1.00 0.00 H new ATOM 605 N SER A 44 -13.249 12.911 -0.736 1.00 0.00 N ATOM 606 CA SER A 44 -14.638 13.146 -1.114 1.00 0.00 C ATOM 607 C SER A 44 -15.491 13.450 0.114 1.00 0.00 C ATOM 608 O SER A 44 -15.057 13.252 1.249 1.00 0.00 O ATOM 609 CB SER A 44 -15.201 11.929 -1.852 1.00 0.00 C ATOM 610 OG SER A 44 -14.584 11.771 -3.118 1.00 0.00 O ATOM 0 H SER A 44 -13.114 12.140 -0.082 1.00 0.00 H new ATOM 0 HA SER A 44 -14.667 14.010 -1.778 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.045 11.032 -1.253 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.277 12.043 -1.980 1.00 0.00 H new ATOM 0 HG SER A 44 -14.959 10.986 -3.569 1.00 0.00 H new ATOM 616 N SER A 45 -16.707 13.931 -0.123 1.00 0.00 N ATOM 617 CA SER A 45 -17.621 14.267 0.963 1.00 0.00 C ATOM 618 C SER A 45 -18.926 13.487 0.835 1.00 0.00 C ATOM 619 O SER A 45 -19.428 13.273 -0.267 1.00 0.00 O ATOM 620 CB SER A 45 -17.909 15.769 0.970 1.00 0.00 C ATOM 621 OG SER A 45 -18.724 16.127 2.072 1.00 0.00 O ATOM 0 H SER A 45 -17.082 14.097 -1.057 1.00 0.00 H new ATOM 0 HA SER A 45 -17.145 13.992 1.904 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.971 16.322 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 45 -18.404 16.052 0.041 1.00 0.00 H new ATOM 0 HG SER A 45 -18.892 17.092 2.055 1.00 0.00 H new ATOM 627 N GLY A 46 -19.470 13.065 1.972 1.00 0.00 N ATOM 628 CA GLY A 46 -20.712 12.314 1.967 1.00 0.00 C ATOM 629 C GLY A 46 -21.212 12.010 3.365 1.00 0.00 C ATOM 630 O GLY A 46 -22.268 12.514 3.746 1.00 0.00 O ATOM 0 H GLY A 46 -19.073 13.230 2.897 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -21.472 12.879 1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -20.565 11.379 1.426 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.868 2.457 -5.491 1.00 0.00 ZN