USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 313 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+ 141:sc= 0.00586 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -126:sc= -0.0534 (180deg=-1.04) USER MOD Single : A 13 TYR OH : rot 150:sc=-0.000133 USER MOD Single : A 14 LYS NZ :NH3+ -114:sc= -0.226 (180deg=-1.81!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= -0.427 (180deg=-1.01) USER MOD Single : A 22 TYR OH : rot 60:sc= -0.267 USER MOD Single : A 23 ASN : amide:sc= -0.81 X(o=-0.81,f=-0.91) USER MOD Single : A 24 SER OG : rot 56:sc= 1.28 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.0486 (180deg=-0.349) USER MOD Single : A 27 ASN : amide:sc= -0.0692 K(o=-0.069,f=-1.5!) USER MOD Single : A 30 MET CE :methyl -173:sc= -13.2! (180deg=-14.2!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0268 USER MOD Single : A 41 SER OG : rot 42:sc= 0.596 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.215 -10.985 9.617 1.00 0.00 N ATOM 2 CA GLY A 1 7.194 -11.536 8.744 1.00 0.00 C ATOM 3 C GLY A 1 7.354 -13.028 8.534 1.00 0.00 C ATOM 4 O GLY A 1 8.470 -13.524 8.376 1.00 0.00 O ATOM 0 H1 GLY A 1 8.510 -10.053 9.261 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.832 -10.883 10.578 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.036 -11.624 9.638 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.210 -11.336 9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.234 -11.030 7.779 1.00 0.00 H new ATOM 8 N SER A 2 6.236 -13.748 8.534 1.00 0.00 N ATOM 9 CA SER A 2 6.258 -15.194 8.348 1.00 0.00 C ATOM 10 C SER A 2 5.867 -15.564 6.921 1.00 0.00 C ATOM 11 O SER A 2 6.186 -16.651 6.440 1.00 0.00 O ATOM 12 CB SER A 2 5.310 -15.871 9.340 1.00 0.00 C ATOM 13 OG SER A 2 3.964 -15.507 9.090 1.00 0.00 O ATOM 0 H SER A 2 5.304 -13.353 8.661 1.00 0.00 H new ATOM 0 HA SER A 2 7.274 -15.544 8.530 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.416 -16.953 9.268 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.583 -15.591 10.357 1.00 0.00 H new ATOM 0 HG SER A 2 3.379 -15.954 9.736 1.00 0.00 H new ATOM 19 N SER A 3 5.173 -14.650 6.248 1.00 0.00 N ATOM 20 CA SER A 3 4.734 -14.881 4.877 1.00 0.00 C ATOM 21 C SER A 3 3.717 -16.016 4.816 1.00 0.00 C ATOM 22 O SER A 3 3.607 -16.713 3.808 1.00 0.00 O ATOM 23 CB SER A 3 5.933 -15.206 3.983 1.00 0.00 C ATOM 24 OG SER A 3 7.048 -14.394 4.310 1.00 0.00 O ATOM 0 H SER A 3 4.903 -13.744 6.630 1.00 0.00 H new ATOM 0 HA SER A 3 4.257 -13.970 4.516 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.199 -16.257 4.094 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.663 -15.055 2.938 1.00 0.00 H new ATOM 0 HG SER A 3 7.801 -14.622 3.726 1.00 0.00 H new ATOM 30 N GLY A 4 2.973 -16.195 5.903 1.00 0.00 N ATOM 31 CA GLY A 4 1.974 -17.247 5.954 1.00 0.00 C ATOM 32 C GLY A 4 0.567 -16.720 5.752 1.00 0.00 C ATOM 33 O GLY A 4 -0.267 -16.798 6.653 1.00 0.00 O ATOM 0 H GLY A 4 3.044 -15.630 6.749 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.194 -17.990 5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.034 -17.755 6.917 1.00 0.00 H new ATOM 37 N SER A 5 0.304 -16.180 4.566 1.00 0.00 N ATOM 38 CA SER A 5 -1.010 -15.633 4.250 1.00 0.00 C ATOM 39 C SER A 5 -1.950 -16.727 3.754 1.00 0.00 C ATOM 40 O SER A 5 -1.565 -17.570 2.943 1.00 0.00 O ATOM 41 CB SER A 5 -0.888 -14.532 3.195 1.00 0.00 C ATOM 42 OG SER A 5 -0.341 -13.350 3.752 1.00 0.00 O ATOM 0 H SER A 5 0.983 -16.110 3.809 1.00 0.00 H new ATOM 0 HA SER A 5 -1.427 -15.207 5.162 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.257 -14.877 2.376 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.870 -14.318 2.773 1.00 0.00 H new ATOM 0 HG SER A 5 -0.272 -12.662 3.057 1.00 0.00 H new ATOM 48 N SER A 6 -3.184 -16.708 4.246 1.00 0.00 N ATOM 49 CA SER A 6 -4.179 -17.700 3.856 1.00 0.00 C ATOM 50 C SER A 6 -5.559 -17.064 3.725 1.00 0.00 C ATOM 51 O SER A 6 -5.940 -16.211 4.526 1.00 0.00 O ATOM 52 CB SER A 6 -4.224 -18.837 4.879 1.00 0.00 C ATOM 53 OG SER A 6 -2.974 -19.500 4.959 1.00 0.00 O ATOM 0 H SER A 6 -3.519 -16.016 4.916 1.00 0.00 H new ATOM 0 HA SER A 6 -3.891 -18.104 2.885 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.492 -18.439 5.858 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.000 -19.550 4.601 1.00 0.00 H new ATOM 0 HG SER A 6 -3.028 -20.221 5.620 1.00 0.00 H new ATOM 59 N GLY A 7 -6.305 -17.485 2.708 1.00 0.00 N ATOM 60 CA GLY A 7 -7.634 -16.947 2.490 1.00 0.00 C ATOM 61 C GLY A 7 -7.662 -15.895 1.399 1.00 0.00 C ATOM 62 O GLY A 7 -6.715 -15.122 1.246 1.00 0.00 O ATOM 0 H GLY A 7 -6.012 -18.190 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.312 -17.758 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.004 -16.513 3.419 1.00 0.00 H new ATOM 66 N THR A 8 -8.750 -15.864 0.636 1.00 0.00 N ATOM 67 CA THR A 8 -8.896 -14.901 -0.448 1.00 0.00 C ATOM 68 C THR A 8 -8.625 -13.481 0.037 1.00 0.00 C ATOM 69 O THR A 8 -9.382 -12.933 0.837 1.00 0.00 O ATOM 70 CB THR A 8 -10.305 -14.959 -1.066 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.629 -16.308 -1.421 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.394 -14.070 -2.298 1.00 0.00 C ATOM 0 H THR A 8 -9.543 -16.495 0.749 1.00 0.00 H new ATOM 0 HA THR A 8 -8.162 -15.169 -1.208 1.00 0.00 H new ATOM 0 HB THR A 8 -11.017 -14.597 -0.325 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.527 -16.337 -1.812 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.399 -14.128 -2.717 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.176 -13.039 -2.019 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.671 -14.405 -3.042 1.00 0.00 H new ATOM 80 N GLY A 9 -7.539 -12.890 -0.453 1.00 0.00 N ATOM 81 CA GLY A 9 -7.188 -11.538 -0.058 1.00 0.00 C ATOM 82 C GLY A 9 -7.903 -10.488 -0.885 1.00 0.00 C ATOM 83 O GLY A 9 -8.738 -9.746 -0.370 1.00 0.00 O ATOM 0 H GLY A 9 -6.896 -13.323 -1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.432 -11.395 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.111 -11.402 -0.156 1.00 0.00 H new ATOM 87 N GLU A 10 -7.573 -10.425 -2.171 1.00 0.00 N ATOM 88 CA GLU A 10 -8.188 -9.456 -3.070 1.00 0.00 C ATOM 89 C GLU A 10 -8.150 -8.054 -2.468 1.00 0.00 C ATOM 90 O GLU A 10 -9.127 -7.308 -2.539 1.00 0.00 O ATOM 91 CB GLU A 10 -9.634 -9.853 -3.372 1.00 0.00 C ATOM 92 CG GLU A 10 -9.756 -11.014 -4.346 1.00 0.00 C ATOM 93 CD GLU A 10 -8.781 -10.909 -5.502 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.113 -10.233 -6.499 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.686 -11.503 -5.412 1.00 0.00 O ATOM 0 H GLU A 10 -6.884 -11.033 -2.613 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.618 -9.450 -3.999 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.131 -10.119 -2.439 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.161 -8.991 -3.780 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.584 -11.950 -3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.773 -11.051 -4.736 1.00 0.00 H new ATOM 102 N LYS A 11 -7.015 -7.703 -1.873 1.00 0.00 N ATOM 103 CA LYS A 11 -6.846 -6.392 -1.258 1.00 0.00 C ATOM 104 C LYS A 11 -7.119 -5.279 -2.265 1.00 0.00 C ATOM 105 O LYS A 11 -6.520 -5.221 -3.339 1.00 0.00 O ATOM 106 CB LYS A 11 -5.431 -6.248 -0.694 1.00 0.00 C ATOM 107 CG LYS A 11 -4.343 -6.343 -1.750 1.00 0.00 C ATOM 108 CD LYS A 11 -2.963 -6.442 -1.122 1.00 0.00 C ATOM 109 CE LYS A 11 -2.581 -7.887 -0.841 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.351 -8.654 -2.096 1.00 0.00 N ATOM 0 H LYS A 11 -6.198 -8.309 -1.804 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.565 -6.306 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.348 -5.288 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.267 -7.022 0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.521 -7.215 -2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.387 -5.468 -2.398 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.226 -5.993 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.943 -5.872 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.679 -7.912 -0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.371 -8.366 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.943 -9.509 -2.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.600 -8.063 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.349 -8.927 -2.157 1.00 0.00 H new ATOM 124 N PRO A 12 -8.043 -4.374 -1.912 1.00 0.00 N ATOM 125 CA PRO A 12 -8.414 -3.245 -2.771 1.00 0.00 C ATOM 126 C PRO A 12 -7.300 -2.210 -2.881 1.00 0.00 C ATOM 127 O PRO A 12 -7.288 -1.392 -3.802 1.00 0.00 O ATOM 128 CB PRO A 12 -9.632 -2.646 -2.063 1.00 0.00 C ATOM 129 CG PRO A 12 -9.470 -3.037 -0.634 1.00 0.00 C ATOM 130 CD PRO A 12 -8.796 -4.381 -0.647 1.00 0.00 C ATOM 0 HA PRO A 12 -8.611 -3.560 -3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.662 -1.562 -2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.562 -3.036 -2.477 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.870 -2.304 -0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.436 -3.090 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.137 -4.508 0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.521 -5.194 -0.616 1.00 0.00 H new ATOM 138 N TYR A 13 -6.366 -2.250 -1.938 1.00 0.00 N ATOM 139 CA TYR A 13 -5.248 -1.314 -1.929 1.00 0.00 C ATOM 140 C TYR A 13 -3.942 -2.028 -1.592 1.00 0.00 C ATOM 141 O TYR A 13 -3.838 -2.709 -0.572 1.00 0.00 O ATOM 142 CB TYR A 13 -5.504 -0.192 -0.921 1.00 0.00 C ATOM 143 CG TYR A 13 -6.713 0.653 -1.249 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.811 1.318 -2.466 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.758 0.787 -0.344 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.914 2.092 -2.770 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.866 1.558 -0.640 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.939 2.209 -1.854 1.00 0.00 C ATOM 149 OH TYR A 13 -10.040 2.978 -2.153 1.00 0.00 O ATOM 0 H TYR A 13 -6.361 -2.921 -1.170 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.159 -0.884 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.634 -0.628 0.070 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.624 0.450 -0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.011 1.228 -3.186 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.704 0.280 0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.974 2.603 -3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.670 1.650 0.075 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.827 2.613 -1.698 1.00 0.00 H new ATOM 159 N LYS A 14 -2.947 -1.866 -2.458 1.00 0.00 N ATOM 160 CA LYS A 14 -1.646 -2.492 -2.254 1.00 0.00 C ATOM 161 C LYS A 14 -0.540 -1.442 -2.200 1.00 0.00 C ATOM 162 O LYS A 14 -0.382 -0.644 -3.124 1.00 0.00 O ATOM 163 CB LYS A 14 -1.358 -3.493 -3.375 1.00 0.00 C ATOM 164 CG LYS A 14 -0.185 -4.413 -3.082 1.00 0.00 C ATOM 165 CD LYS A 14 0.254 -5.169 -4.325 1.00 0.00 C ATOM 166 CE LYS A 14 -0.687 -6.323 -4.636 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.885 -5.872 -5.397 1.00 0.00 N ATOM 0 H LYS A 14 -3.017 -1.306 -3.308 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.670 -3.020 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.248 -4.097 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.159 -2.946 -4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.650 -3.828 -2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.463 -5.122 -2.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.288 -4.487 -5.174 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.265 -5.551 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.155 -7.080 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.004 -6.794 -3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.735 -5.995 -4.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.779 -4.868 -5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.978 -6.438 -6.265 1.00 0.00 H new ATOM 181 N CYS A 15 0.223 -1.450 -1.112 1.00 0.00 N ATOM 182 CA CYS A 15 1.315 -0.500 -0.937 1.00 0.00 C ATOM 183 C CYS A 15 2.521 -0.896 -1.784 1.00 0.00 C ATOM 184 O CYS A 15 3.254 -1.824 -1.443 1.00 0.00 O ATOM 185 CB CYS A 15 1.718 -0.420 0.537 1.00 0.00 C ATOM 186 SG CYS A 15 2.810 0.983 0.933 1.00 0.00 S ATOM 0 H CYS A 15 0.105 -2.104 -0.338 1.00 0.00 H new ATOM 0 HA CYS A 15 0.968 0.479 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.817 -0.348 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.219 -1.347 0.817 1.00 0.00 H new ATOM 191 N GLU A 16 2.720 -0.185 -2.890 1.00 0.00 N ATOM 192 CA GLU A 16 3.837 -0.463 -3.786 1.00 0.00 C ATOM 193 C GLU A 16 5.170 -0.205 -3.089 1.00 0.00 C ATOM 194 O GLU A 16 6.147 -0.920 -3.309 1.00 0.00 O ATOM 195 CB GLU A 16 3.733 0.396 -5.047 1.00 0.00 C ATOM 196 CG GLU A 16 4.595 -0.102 -6.195 1.00 0.00 C ATOM 197 CD GLU A 16 4.477 -1.599 -6.407 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.345 -2.082 -6.615 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.519 -2.287 -6.364 1.00 0.00 O ATOM 0 H GLU A 16 2.123 0.587 -3.187 1.00 0.00 H new ATOM 0 HA GLU A 16 3.792 -1.515 -4.067 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.693 0.426 -5.371 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.021 1.419 -4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.308 0.415 -7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.637 0.152 -5.999 1.00 0.00 H new ATOM 206 N LYS A 17 5.202 0.823 -2.248 1.00 0.00 N ATOM 207 CA LYS A 17 6.413 1.178 -1.518 1.00 0.00 C ATOM 208 C LYS A 17 7.094 -0.067 -0.958 1.00 0.00 C ATOM 209 O LYS A 17 8.253 -0.345 -1.267 1.00 0.00 O ATOM 210 CB LYS A 17 6.082 2.146 -0.380 1.00 0.00 C ATOM 211 CG LYS A 17 5.800 3.563 -0.850 1.00 0.00 C ATOM 212 CD LYS A 17 7.078 4.287 -1.237 1.00 0.00 C ATOM 213 CE LYS A 17 7.832 4.780 -0.011 1.00 0.00 C ATOM 214 NZ LYS A 17 9.263 5.060 -0.314 1.00 0.00 N ATOM 0 H LYS A 17 4.402 1.426 -2.055 1.00 0.00 H new ATOM 0 HA LYS A 17 7.097 1.665 -2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.214 1.772 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.914 2.164 0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.123 3.536 -1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.293 4.116 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.717 3.618 -1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.838 5.132 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.357 5.685 0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.768 4.032 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.741 5.394 0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.723 4.190 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.325 5.792 -1.050 1.00 0.00 H new ATOM 228 N CYS A 18 6.367 -0.814 -0.133 1.00 0.00 N ATOM 229 CA CYS A 18 6.901 -2.029 0.469 1.00 0.00 C ATOM 230 C CYS A 18 6.202 -3.265 -0.090 1.00 0.00 C ATOM 231 O CYS A 18 6.851 -4.226 -0.502 1.00 0.00 O ATOM 232 CB CYS A 18 6.739 -1.983 1.990 1.00 0.00 C ATOM 233 SG CYS A 18 5.032 -1.679 2.547 1.00 0.00 S ATOM 0 H CYS A 18 5.406 -0.599 0.133 1.00 0.00 H new ATOM 0 HA CYS A 18 7.961 -2.090 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.084 -2.928 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.385 -1.201 2.390 1.00 0.00 H new ATOM 238 N GLY A 19 4.873 -3.233 -0.101 1.00 0.00 N ATOM 239 CA GLY A 19 4.108 -4.355 -0.612 1.00 0.00 C ATOM 240 C GLY A 19 3.157 -4.927 0.421 1.00 0.00 C ATOM 241 O GLY A 19 2.937 -6.138 0.471 1.00 0.00 O ATOM 0 H GLY A 19 4.312 -2.450 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.541 -4.036 -1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.792 -5.136 -0.944 1.00 0.00 H new ATOM 245 N LYS A 20 2.593 -4.056 1.251 1.00 0.00 N ATOM 246 CA LYS A 20 1.661 -4.479 2.289 1.00 0.00 C ATOM 247 C LYS A 20 0.218 -4.255 1.849 1.00 0.00 C ATOM 248 O LYS A 20 -0.084 -3.294 1.143 1.00 0.00 O ATOM 249 CB LYS A 20 1.934 -3.719 3.589 1.00 0.00 C ATOM 250 CG LYS A 20 1.067 -4.171 4.751 1.00 0.00 C ATOM 251 CD LYS A 20 1.723 -5.297 5.531 1.00 0.00 C ATOM 252 CE LYS A 20 2.596 -4.761 6.656 1.00 0.00 C ATOM 253 NZ LYS A 20 3.907 -4.267 6.153 1.00 0.00 N ATOM 0 H LYS A 20 2.766 -3.051 1.225 1.00 0.00 H new ATOM 0 HA LYS A 20 1.808 -5.545 2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.983 -3.843 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.773 -2.655 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.880 -3.328 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.099 -4.503 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.955 -5.950 5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.328 -5.904 4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.074 -3.951 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.762 -5.547 7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.598 -4.262 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.245 -4.892 5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.795 -3.301 5.783 1.00 0.00 H new ATOM 267 N GLY A 21 -0.671 -5.149 2.272 1.00 0.00 N ATOM 268 CA GLY A 21 -2.072 -5.029 1.913 1.00 0.00 C ATOM 269 C GLY A 21 -2.881 -4.304 2.969 1.00 0.00 C ATOM 270 O GLY A 21 -2.511 -4.288 4.143 1.00 0.00 O ATOM 0 H GLY A 21 -0.446 -5.954 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.157 -4.496 0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.491 -6.023 1.758 1.00 0.00 H new ATOM 274 N TYR A 22 -3.989 -3.700 2.552 1.00 0.00 N ATOM 275 CA TYR A 22 -4.851 -2.965 3.471 1.00 0.00 C ATOM 276 C TYR A 22 -6.292 -2.951 2.971 1.00 0.00 C ATOM 277 O TYR A 22 -6.551 -2.688 1.798 1.00 0.00 O ATOM 278 CB TYR A 22 -4.345 -1.532 3.642 1.00 0.00 C ATOM 279 CG TYR A 22 -3.055 -1.435 4.425 1.00 0.00 C ATOM 280 CD1 TYR A 22 -3.062 -1.428 5.815 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.829 -1.349 3.776 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.886 -1.339 6.535 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.649 -1.261 4.488 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.682 -1.256 5.867 1.00 0.00 C ATOM 285 OH TYR A 22 0.492 -1.167 6.579 1.00 0.00 O ATOM 0 H TYR A 22 -4.311 -3.705 1.584 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.825 -3.470 4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.197 -1.088 2.658 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.111 -0.943 4.146 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.003 -1.493 6.341 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.799 -1.351 2.696 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.909 -1.334 7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.295 -1.196 3.968 1.00 0.00 H new ATOM 0 HH TYR A 22 0.590 -1.958 7.149 1.00 0.00 H new ATOM 295 N ASN A 23 -7.227 -3.236 3.872 1.00 0.00 N ATOM 296 CA ASN A 23 -8.643 -3.256 3.525 1.00 0.00 C ATOM 297 C ASN A 23 -9.319 -1.947 3.922 1.00 0.00 C ATOM 298 O ASN A 23 -10.450 -1.944 4.410 1.00 0.00 O ATOM 299 CB ASN A 23 -9.341 -4.432 4.210 1.00 0.00 C ATOM 300 CG ASN A 23 -10.815 -4.511 3.864 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.198 -4.397 2.699 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.651 -4.708 4.877 1.00 0.00 N ATOM 0 H ASN A 23 -7.029 -3.456 4.848 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.725 -3.373 2.444 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.852 -5.361 3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.229 -4.338 5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.655 -4.771 4.705 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.290 -4.797 5.827 1.00 0.00 H new ATOM 309 N SER A 24 -8.619 -0.837 3.710 1.00 0.00 N ATOM 310 CA SER A 24 -9.151 0.478 4.049 1.00 0.00 C ATOM 311 C SER A 24 -8.239 1.583 3.525 1.00 0.00 C ATOM 312 O SER A 24 -7.043 1.609 3.816 1.00 0.00 O ATOM 313 CB SER A 24 -9.313 0.611 5.564 1.00 0.00 C ATOM 314 OG SER A 24 -10.571 0.115 5.988 1.00 0.00 O ATOM 0 H SER A 24 -7.683 -0.822 3.305 1.00 0.00 H new ATOM 0 HA SER A 24 -10.128 0.581 3.576 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.515 0.065 6.067 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.215 1.657 5.853 1.00 0.00 H new ATOM 0 HG SER A 24 -10.676 -0.811 5.686 1.00 0.00 H new ATOM 320 N LYS A 25 -8.813 2.497 2.749 1.00 0.00 N ATOM 321 CA LYS A 25 -8.056 3.607 2.184 1.00 0.00 C ATOM 322 C LYS A 25 -7.495 4.500 3.286 1.00 0.00 C ATOM 323 O LYS A 25 -6.348 4.943 3.216 1.00 0.00 O ATOM 324 CB LYS A 25 -8.941 4.431 1.247 1.00 0.00 C ATOM 325 CG LYS A 25 -10.182 4.993 1.920 1.00 0.00 C ATOM 326 CD LYS A 25 -10.870 6.028 1.045 1.00 0.00 C ATOM 327 CE LYS A 25 -11.758 5.372 -0.001 1.00 0.00 C ATOM 328 NZ LYS A 25 -12.935 4.698 0.614 1.00 0.00 N ATOM 0 H LYS A 25 -9.801 2.490 2.497 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.223 3.193 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.355 5.254 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.245 3.808 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.876 4.182 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.907 5.445 2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.469 6.692 1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.120 6.645 0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.101 6.125 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.176 4.643 -0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.686 4.594 -0.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.655 3.759 0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.287 5.270 1.408 1.00 0.00 H new ATOM 342 N PHE A 26 -8.309 4.759 4.303 1.00 0.00 N ATOM 343 CA PHE A 26 -7.894 5.599 5.421 1.00 0.00 C ATOM 344 C PHE A 26 -6.650 5.029 6.096 1.00 0.00 C ATOM 345 O PHE A 26 -5.699 5.754 6.384 1.00 0.00 O ATOM 346 CB PHE A 26 -9.028 5.727 6.439 1.00 0.00 C ATOM 347 CG PHE A 26 -8.656 6.530 7.653 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.424 7.893 7.553 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.540 5.923 8.893 1.00 0.00 C ATOM 350 CE1 PHE A 26 -8.081 8.634 8.668 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.197 6.660 10.011 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.969 8.017 9.899 1.00 0.00 C ATOM 0 H PHE A 26 -9.261 4.399 4.377 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.653 6.588 5.031 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.888 6.191 5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.338 4.730 6.753 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.512 8.381 6.594 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.720 4.862 8.987 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.901 9.695 8.577 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.107 6.175 10.972 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.704 8.595 10.772 1.00 0.00 H new ATOM 362 N ASN A 27 -6.666 3.724 6.347 1.00 0.00 N ATOM 363 CA ASN A 27 -5.541 3.055 6.990 1.00 0.00 C ATOM 364 C ASN A 27 -4.275 3.191 6.150 1.00 0.00 C ATOM 365 O ASN A 27 -3.270 3.738 6.606 1.00 0.00 O ATOM 366 CB ASN A 27 -5.861 1.576 7.216 1.00 0.00 C ATOM 367 CG ASN A 27 -6.829 1.362 8.363 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.088 2.273 9.150 1.00 0.00 O ATOM 369 ND2 ASN A 27 -7.370 0.153 8.462 1.00 0.00 N ATOM 0 H ASN A 27 -7.446 3.109 6.115 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.369 3.533 7.954 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.284 1.155 6.304 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.937 1.034 7.418 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.029 -0.051 9.213 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.126 -0.572 7.787 1.00 0.00 H new ATOM 376 N LEU A 28 -4.331 2.691 4.921 1.00 0.00 N ATOM 377 CA LEU A 28 -3.190 2.757 4.015 1.00 0.00 C ATOM 378 C LEU A 28 -2.516 4.124 4.086 1.00 0.00 C ATOM 379 O LEU A 28 -1.289 4.223 4.081 1.00 0.00 O ATOM 380 CB LEU A 28 -3.635 2.469 2.580 1.00 0.00 C ATOM 381 CG LEU A 28 -2.517 2.331 1.545 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.790 1.006 1.719 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.077 2.453 0.136 1.00 0.00 C ATOM 0 H LEU A 28 -5.155 2.235 4.529 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.469 2.000 4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.219 1.548 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.302 3.269 2.260 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.801 3.138 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.998 0.925 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.356 0.958 2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.495 0.185 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.268 2.352 -0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.814 1.667 -0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.552 3.427 0.016 1.00 0.00 H new ATOM 395 N ASP A 29 -3.327 5.174 4.154 1.00 0.00 N ATOM 396 CA ASP A 29 -2.809 6.535 4.230 1.00 0.00 C ATOM 397 C ASP A 29 -1.791 6.668 5.358 1.00 0.00 C ATOM 398 O ASP A 29 -0.637 7.025 5.127 1.00 0.00 O ATOM 399 CB ASP A 29 -3.954 7.528 4.440 1.00 0.00 C ATOM 400 CG ASP A 29 -5.040 7.389 3.391 1.00 0.00 C ATOM 401 OD1 ASP A 29 -4.711 7.038 2.239 1.00 0.00 O ATOM 402 OD2 ASP A 29 -6.219 7.631 3.723 1.00 0.00 O ATOM 0 H ASP A 29 -4.345 5.109 4.158 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.310 6.760 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.386 7.376 5.429 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.559 8.544 4.418 1.00 0.00 H new ATOM 407 N MET A 30 -2.228 6.378 6.580 1.00 0.00 N ATOM 408 CA MET A 30 -1.355 6.465 7.744 1.00 0.00 C ATOM 409 C MET A 30 -0.103 5.616 7.549 1.00 0.00 C ATOM 410 O MET A 30 0.963 5.932 8.080 1.00 0.00 O ATOM 411 CB MET A 30 -2.100 6.015 9.002 1.00 0.00 C ATOM 412 CG MET A 30 -2.867 7.134 9.687 1.00 0.00 C ATOM 413 SD MET A 30 -4.149 7.842 8.635 1.00 0.00 S ATOM 414 CE MET A 30 -5.465 6.647 8.854 1.00 0.00 C ATOM 0 H MET A 30 -3.181 6.081 6.789 1.00 0.00 H new ATOM 0 HA MET A 30 -1.052 7.505 7.863 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.795 5.218 8.737 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.384 5.592 9.707 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.322 6.751 10.600 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.171 7.919 9.983 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.283 6.877 8.171 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.087 5.647 8.643 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.827 6.689 9.881 1.00 0.00 H new ATOM 424 N HIS A 31 -0.238 4.537 6.784 1.00 0.00 N ATOM 425 CA HIS A 31 0.883 3.643 6.519 1.00 0.00 C ATOM 426 C HIS A 31 1.810 4.232 5.460 1.00 0.00 C ATOM 427 O HIS A 31 3.022 4.024 5.498 1.00 0.00 O ATOM 428 CB HIS A 31 0.375 2.274 6.064 1.00 0.00 C ATOM 429 CG HIS A 31 1.439 1.409 5.463 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.513 0.928 6.183 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.591 0.937 4.204 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.279 0.199 5.391 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.741 0.189 4.185 1.00 0.00 N ATOM 0 H HIS A 31 -1.112 4.261 6.337 1.00 0.00 H new ATOM 0 HA HIS A 31 1.447 3.524 7.444 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.063 1.756 6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.422 2.416 5.334 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.688 1.107 7.172 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.930 1.116 3.369 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.190 -0.303 5.681 1.00 0.00 H new ATOM 441 N GLN A 32 1.230 4.967 4.517 1.00 0.00 N ATOM 442 CA GLN A 32 2.005 5.585 3.447 1.00 0.00 C ATOM 443 C GLN A 32 3.023 6.571 4.011 1.00 0.00 C ATOM 444 O GLN A 32 4.105 6.750 3.453 1.00 0.00 O ATOM 445 CB GLN A 32 1.076 6.300 2.464 1.00 0.00 C ATOM 446 CG GLN A 32 0.458 5.374 1.428 1.00 0.00 C ATOM 447 CD GLN A 32 -0.694 6.018 0.683 1.00 0.00 C ATOM 448 OE1 GLN A 32 -1.038 7.175 0.929 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.297 5.272 -0.234 1.00 0.00 N ATOM 0 H GLN A 32 0.227 5.149 4.472 1.00 0.00 H new ATOM 0 HA GLN A 32 2.543 4.797 2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.279 6.791 3.022 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.636 7.083 1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.224 5.072 0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.106 4.468 1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.979 4.318 -0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.079 5.653 -0.768 1.00 0.00 H new ATOM 458 N LYS A 33 2.669 7.209 5.122 1.00 0.00 N ATOM 459 CA LYS A 33 3.551 8.176 5.763 1.00 0.00 C ATOM 460 C LYS A 33 4.482 7.488 6.756 1.00 0.00 C ATOM 461 O LYS A 33 4.749 8.012 7.838 1.00 0.00 O ATOM 462 CB LYS A 33 2.729 9.251 6.479 1.00 0.00 C ATOM 463 CG LYS A 33 1.794 8.695 7.540 1.00 0.00 C ATOM 464 CD LYS A 33 1.007 9.801 8.223 1.00 0.00 C ATOM 465 CE LYS A 33 0.361 9.311 9.510 1.00 0.00 C ATOM 466 NZ LYS A 33 1.303 9.373 10.662 1.00 0.00 N ATOM 0 H LYS A 33 1.777 7.073 5.597 1.00 0.00 H new ATOM 0 HA LYS A 33 4.157 8.646 4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.408 9.966 6.943 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.143 9.800 5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.105 7.985 7.083 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.371 8.145 8.283 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.669 10.638 8.443 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.237 10.173 7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.519 9.916 9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.018 8.285 9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.825 9.031 11.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.131 8.776 10.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.611 10.356 10.806 1.00 0.00 H new ATOM 480 N VAL A 34 4.976 6.313 6.381 1.00 0.00 N ATOM 481 CA VAL A 34 5.880 5.555 7.237 1.00 0.00 C ATOM 482 C VAL A 34 7.265 5.441 6.610 1.00 0.00 C ATOM 483 O VAL A 34 8.280 5.634 7.281 1.00 0.00 O ATOM 484 CB VAL A 34 5.337 4.140 7.514 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.369 3.308 8.260 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.034 4.214 8.296 1.00 0.00 C ATOM 0 H VAL A 34 4.765 5.865 5.489 1.00 0.00 H new ATOM 0 HA VAL A 34 5.954 6.099 8.179 1.00 0.00 H new ATOM 0 HB VAL A 34 5.135 3.654 6.560 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.967 2.312 8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.275 3.227 7.659 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.605 3.788 9.210 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.664 3.206 8.483 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.208 4.719 9.246 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.295 4.770 7.720 1.00 0.00 H new ATOM 496 N HIS A 35 7.300 5.127 5.319 1.00 0.00 N ATOM 497 CA HIS A 35 8.562 4.989 4.600 1.00 0.00 C ATOM 498 C HIS A 35 9.229 6.347 4.408 1.00 0.00 C ATOM 499 O HIS A 35 10.363 6.562 4.840 1.00 0.00 O ATOM 500 CB HIS A 35 8.329 4.325 3.242 1.00 0.00 C ATOM 501 CG HIS A 35 7.326 3.214 3.283 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.607 1.965 3.795 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.037 3.170 2.873 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.535 1.200 3.697 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.568 1.907 3.141 1.00 0.00 N ATOM 0 H HIS A 35 6.470 4.963 4.749 1.00 0.00 H new ATOM 0 HA HIS A 35 9.224 4.360 5.195 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.994 5.080 2.530 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.276 3.935 2.870 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.503 1.677 4.188 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.481 3.977 2.420 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.462 0.171 4.017 1.00 0.00 H new ATOM 513 N THR A 36 8.520 7.263 3.756 1.00 0.00 N ATOM 514 CA THR A 36 9.043 8.600 3.504 1.00 0.00 C ATOM 515 C THR A 36 9.742 9.158 4.739 1.00 0.00 C ATOM 516 O THR A 36 10.852 9.681 4.652 1.00 0.00 O ATOM 517 CB THR A 36 7.926 9.571 3.079 1.00 0.00 C ATOM 518 OG1 THR A 36 6.897 9.600 4.074 1.00 0.00 O ATOM 519 CG2 THR A 36 7.332 9.158 1.740 1.00 0.00 C ATOM 0 H THR A 36 7.581 7.103 3.392 1.00 0.00 H new ATOM 0 HA THR A 36 9.763 8.509 2.691 1.00 0.00 H new ATOM 0 HB THR A 36 8.359 10.566 2.976 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.191 10.221 3.797 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.545 9.858 1.460 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.112 9.165 0.978 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.913 8.155 1.822 1.00 0.00 H new ATOM 527 N GLY A 37 9.085 9.041 5.889 1.00 0.00 N ATOM 528 CA GLY A 37 9.660 9.538 7.125 1.00 0.00 C ATOM 529 C GLY A 37 8.924 10.750 7.661 1.00 0.00 C ATOM 530 O GLY A 37 7.701 10.731 7.796 1.00 0.00 O ATOM 0 H GLY A 37 8.165 8.611 5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.643 8.746 7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.706 9.796 6.958 1.00 0.00 H new ATOM 534 N GLU A 38 9.671 11.806 7.967 1.00 0.00 N ATOM 535 CA GLU A 38 9.080 13.032 8.494 1.00 0.00 C ATOM 536 C GLU A 38 8.903 14.069 7.388 1.00 0.00 C ATOM 537 O GLU A 38 9.186 15.251 7.581 1.00 0.00 O ATOM 538 CB GLU A 38 9.954 13.606 9.611 1.00 0.00 C ATOM 539 CG GLU A 38 9.184 14.452 10.611 1.00 0.00 C ATOM 540 CD GLU A 38 9.931 14.635 11.918 1.00 0.00 C ATOM 541 OE1 GLU A 38 10.255 13.616 12.564 1.00 0.00 O ATOM 542 OE2 GLU A 38 10.192 15.797 12.295 1.00 0.00 O ATOM 0 H GLU A 38 10.685 11.838 7.860 1.00 0.00 H new ATOM 0 HA GLU A 38 8.098 12.787 8.900 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.439 12.785 10.139 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.745 14.212 9.168 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.980 15.429 10.174 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.220 13.985 10.810 1.00 0.00 H new ATOM 549 N ARG A 39 8.434 13.616 6.230 1.00 0.00 N ATOM 550 CA ARG A 39 8.221 14.504 5.093 1.00 0.00 C ATOM 551 C ARG A 39 6.806 14.351 4.542 1.00 0.00 C ATOM 552 O ARG A 39 6.569 13.649 3.558 1.00 0.00 O ATOM 553 CB ARG A 39 9.242 14.212 3.993 1.00 0.00 C ATOM 554 CG ARG A 39 10.530 15.007 4.131 1.00 0.00 C ATOM 555 CD ARG A 39 11.227 15.176 2.790 1.00 0.00 C ATOM 556 NE ARG A 39 12.088 14.040 2.474 1.00 0.00 N ATOM 557 CZ ARG A 39 13.043 14.075 1.551 1.00 0.00 C ATOM 558 NH1 ARG A 39 13.258 15.185 0.857 1.00 0.00 N ATOM 559 NH2 ARG A 39 13.785 13.000 1.320 1.00 0.00 N ATOM 0 H ARG A 39 8.194 12.640 6.054 1.00 0.00 H new ATOM 0 HA ARG A 39 8.350 15.531 5.436 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.479 13.148 4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.792 14.430 3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 39 10.310 15.987 4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.198 14.501 4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.480 15.294 2.005 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.822 16.089 2.803 1.00 0.00 H new ATOM 0 HE ARG A 39 11.949 13.171 2.990 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.690 16.014 1.032 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.992 15.210 0.149 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.623 12.145 1.851 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.518 13.029 0.611 1.00 0.00 H new ATOM 573 N PRO A 40 5.842 15.022 5.190 1.00 0.00 N ATOM 574 CA PRO A 40 4.435 14.977 4.782 1.00 0.00 C ATOM 575 C PRO A 40 4.190 15.702 3.463 1.00 0.00 C ATOM 576 O PRO A 40 4.798 16.737 3.191 1.00 0.00 O ATOM 577 CB PRO A 40 3.711 15.690 5.927 1.00 0.00 C ATOM 578 CG PRO A 40 4.738 16.591 6.521 1.00 0.00 C ATOM 579 CD PRO A 40 6.053 15.878 6.369 1.00 0.00 C ATOM 0 HA PRO A 40 4.092 13.956 4.613 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.853 16.254 5.562 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.336 14.978 6.662 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.755 17.554 6.010 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.522 16.791 7.570 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.874 16.578 6.216 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.296 15.290 7.254 1.00 0.00 H new ATOM 587 N SER A 41 3.295 15.152 2.649 1.00 0.00 N ATOM 588 CA SER A 41 2.972 15.745 1.356 1.00 0.00 C ATOM 589 C SER A 41 1.748 16.650 1.465 1.00 0.00 C ATOM 590 O SER A 41 0.612 16.178 1.487 1.00 0.00 O ATOM 591 CB SER A 41 2.720 14.651 0.318 1.00 0.00 C ATOM 592 OG SER A 41 1.710 13.757 0.753 1.00 0.00 O ATOM 0 H SER A 41 2.781 14.297 2.861 1.00 0.00 H new ATOM 0 HA SER A 41 3.822 16.348 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.425 15.104 -0.628 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.643 14.100 0.134 1.00 0.00 H new ATOM 0 HG SER A 41 0.984 14.263 1.174 1.00 0.00 H new ATOM 598 N GLY A 42 1.990 17.956 1.532 1.00 0.00 N ATOM 599 CA GLY A 42 0.899 18.908 1.638 1.00 0.00 C ATOM 600 C GLY A 42 -0.016 18.877 0.430 1.00 0.00 C ATOM 601 O GLY A 42 -0.079 17.890 -0.303 1.00 0.00 O ATOM 0 H GLY A 42 2.921 18.372 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.319 18.693 2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.307 19.912 1.755 1.00 0.00 H new ATOM 605 N PRO A 43 -0.749 19.979 0.210 1.00 0.00 N ATOM 606 CA PRO A 43 -1.680 20.098 -0.916 1.00 0.00 C ATOM 607 C PRO A 43 -0.959 20.191 -2.257 1.00 0.00 C ATOM 608 O PRO A 43 -1.276 19.460 -3.195 1.00 0.00 O ATOM 609 CB PRO A 43 -2.429 21.400 -0.621 1.00 0.00 C ATOM 610 CG PRO A 43 -1.492 22.193 0.223 1.00 0.00 C ATOM 611 CD PRO A 43 -0.725 21.193 1.043 1.00 0.00 C ATOM 0 HA PRO A 43 -2.329 19.227 -1.002 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.679 21.930 -1.540 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.366 21.208 -0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.820 22.789 -0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.036 22.887 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.294 21.528 1.235 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.194 21.024 2.013 1.00 0.00 H new ATOM 619 N SER A 44 0.013 21.094 -2.340 1.00 0.00 N ATOM 620 CA SER A 44 0.777 21.285 -3.567 1.00 0.00 C ATOM 621 C SER A 44 -0.103 21.066 -4.794 1.00 0.00 C ATOM 622 O SER A 44 0.312 20.433 -5.765 1.00 0.00 O ATOM 623 CB SER A 44 1.970 20.327 -3.604 1.00 0.00 C ATOM 624 OG SER A 44 1.547 18.981 -3.479 1.00 0.00 O ATOM 0 H SER A 44 0.290 21.705 -1.572 1.00 0.00 H new ATOM 0 HA SER A 44 1.143 22.312 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.514 20.455 -4.540 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.661 20.571 -2.797 1.00 0.00 H new ATOM 0 HG SER A 44 2.327 18.389 -3.507 1.00 0.00 H new ATOM 630 N SER A 45 -1.321 21.596 -4.743 1.00 0.00 N ATOM 631 CA SER A 45 -2.263 21.456 -5.847 1.00 0.00 C ATOM 632 C SER A 45 -2.252 22.700 -6.731 1.00 0.00 C ATOM 633 O SER A 45 -2.544 23.803 -6.273 1.00 0.00 O ATOM 634 CB SER A 45 -3.675 21.208 -5.314 1.00 0.00 C ATOM 635 OG SER A 45 -4.488 20.584 -6.292 1.00 0.00 O ATOM 0 H SER A 45 -1.679 22.126 -3.949 1.00 0.00 H new ATOM 0 HA SER A 45 -1.955 20.601 -6.448 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.626 20.581 -4.424 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.125 22.154 -5.013 1.00 0.00 H new ATOM 0 HG SER A 45 -5.385 20.435 -5.925 1.00 0.00 H new ATOM 641 N GLY A 46 -1.911 22.512 -8.003 1.00 0.00 N ATOM 642 CA GLY A 46 -1.868 23.626 -8.931 1.00 0.00 C ATOM 643 C GLY A 46 -2.994 24.615 -8.704 1.00 0.00 C ATOM 644 O GLY A 46 -3.205 25.486 -9.546 1.00 0.00 O ATOM 0 H GLY A 46 -1.664 21.608 -8.406 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.912 24.140 -8.832 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.922 23.247 -9.951 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 4.222 0.356 2.705 1.00 0.00 ZN