USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 53:sc= 0.328 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= -0.317 (180deg=-0.358) USER MOD Single : A 16 ASN : amide:sc= -0.0616 K(o=-0.062,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0137 (180deg=-0.176) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.15) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.668 X(o=-0.67,f=-0.66) USER MOD Single : A 36 THR OG1 : rot 20:sc= 0.0359 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.359 -25.278 0.865 1.00 0.00 N ATOM 2 CA GLY A 1 10.557 -25.106 -0.332 1.00 0.00 C ATOM 3 C GLY A 1 9.106 -24.798 -0.019 1.00 0.00 C ATOM 4 O GLY A 1 8.305 -25.706 0.198 1.00 0.00 O ATOM 0 H1 GLY A 1 12.342 -25.487 0.597 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.332 -24.405 1.430 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.979 -26.066 1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.975 -24.298 -0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.611 -26.012 -0.935 1.00 0.00 H new ATOM 8 N SER A 2 8.768 -23.513 0.007 1.00 0.00 N ATOM 9 CA SER A 2 7.405 -23.087 0.302 1.00 0.00 C ATOM 10 C SER A 2 6.631 -22.813 -0.984 1.00 0.00 C ATOM 11 O SER A 2 6.528 -21.670 -1.429 1.00 0.00 O ATOM 12 CB SER A 2 7.419 -21.833 1.179 1.00 0.00 C ATOM 13 OG SER A 2 8.234 -20.822 0.611 1.00 0.00 O ATOM 0 H SER A 2 9.419 -22.749 -0.173 1.00 0.00 H new ATOM 0 HA SER A 2 6.907 -23.893 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.402 -21.459 1.301 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.787 -22.085 2.174 1.00 0.00 H new ATOM 0 HG SER A 2 7.956 -20.660 -0.315 1.00 0.00 H new ATOM 19 N SER A 3 6.089 -23.872 -1.577 1.00 0.00 N ATOM 20 CA SER A 3 5.327 -23.748 -2.814 1.00 0.00 C ATOM 21 C SER A 3 3.830 -23.685 -2.527 1.00 0.00 C ATOM 22 O SER A 3 3.377 -24.067 -1.449 1.00 0.00 O ATOM 23 CB SER A 3 5.630 -24.925 -3.744 1.00 0.00 C ATOM 24 OG SER A 3 5.325 -26.160 -3.120 1.00 0.00 O ATOM 0 H SER A 3 6.163 -24.825 -1.221 1.00 0.00 H new ATOM 0 HA SER A 3 5.624 -22.821 -3.303 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.051 -24.825 -4.662 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.682 -24.907 -4.027 1.00 0.00 H new ATOM 0 HG SER A 3 5.526 -26.896 -3.735 1.00 0.00 H new ATOM 30 N GLY A 4 3.067 -23.198 -3.501 1.00 0.00 N ATOM 31 CA GLY A 4 1.629 -23.093 -3.334 1.00 0.00 C ATOM 32 C GLY A 4 0.979 -22.257 -4.418 1.00 0.00 C ATOM 33 O GLY A 4 1.590 -21.327 -4.945 1.00 0.00 O ATOM 0 H GLY A 4 3.419 -22.875 -4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.192 -24.092 -3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.410 -22.654 -2.361 1.00 0.00 H new ATOM 37 N SER A 5 -0.263 -22.589 -4.755 1.00 0.00 N ATOM 38 CA SER A 5 -0.995 -21.865 -5.788 1.00 0.00 C ATOM 39 C SER A 5 -1.611 -20.588 -5.224 1.00 0.00 C ATOM 40 O SER A 5 -1.413 -19.500 -5.763 1.00 0.00 O ATOM 41 CB SER A 5 -2.088 -22.753 -6.385 1.00 0.00 C ATOM 42 OG SER A 5 -1.532 -23.764 -7.208 1.00 0.00 O ATOM 0 H SER A 5 -0.784 -23.355 -4.328 1.00 0.00 H new ATOM 0 HA SER A 5 -0.291 -21.591 -6.574 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.667 -23.211 -5.583 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.778 -22.143 -6.969 1.00 0.00 H new ATOM 0 HG SER A 5 -2.251 -24.319 -7.576 1.00 0.00 H new ATOM 48 N SER A 6 -2.360 -20.732 -4.135 1.00 0.00 N ATOM 49 CA SER A 6 -3.010 -19.591 -3.499 1.00 0.00 C ATOM 50 C SER A 6 -3.051 -19.765 -1.984 1.00 0.00 C ATOM 51 O SER A 6 -3.121 -20.885 -1.478 1.00 0.00 O ATOM 52 CB SER A 6 -4.429 -19.418 -4.043 1.00 0.00 C ATOM 53 OG SER A 6 -5.175 -20.616 -3.913 1.00 0.00 O ATOM 0 H SER A 6 -2.532 -21.626 -3.675 1.00 0.00 H new ATOM 0 HA SER A 6 -2.429 -18.698 -3.729 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.932 -18.613 -3.507 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.386 -19.124 -5.092 1.00 0.00 H new ATOM 0 HG SER A 6 -6.079 -20.479 -4.266 1.00 0.00 H new ATOM 59 N GLY A 7 -3.007 -18.648 -1.265 1.00 0.00 N ATOM 60 CA GLY A 7 -3.040 -18.697 0.185 1.00 0.00 C ATOM 61 C GLY A 7 -4.435 -18.486 0.741 1.00 0.00 C ATOM 62 O GLY A 7 -5.359 -19.236 0.423 1.00 0.00 O ATOM 0 H GLY A 7 -2.949 -17.710 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.660 -19.662 0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.373 -17.934 0.586 1.00 0.00 H new ATOM 66 N THR A 8 -4.589 -17.464 1.576 1.00 0.00 N ATOM 67 CA THR A 8 -5.880 -17.158 2.180 1.00 0.00 C ATOM 68 C THR A 8 -6.590 -16.041 1.423 1.00 0.00 C ATOM 69 O THR A 8 -7.686 -16.232 0.899 1.00 0.00 O ATOM 70 CB THR A 8 -5.726 -16.746 3.656 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.020 -17.762 4.377 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.086 -16.513 4.297 1.00 0.00 C ATOM 0 H THR A 8 -3.835 -16.834 1.850 1.00 0.00 H new ATOM 0 HA THR A 8 -6.478 -18.067 2.125 1.00 0.00 H new ATOM 0 HB THR A 8 -5.160 -15.815 3.694 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.925 -17.492 5.314 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.952 -16.223 5.339 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.608 -15.719 3.764 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.673 -17.430 4.248 1.00 0.00 H new ATOM 80 N GLY A 9 -5.956 -14.873 1.370 1.00 0.00 N ATOM 81 CA GLY A 9 -6.543 -13.742 0.675 1.00 0.00 C ATOM 82 C GLY A 9 -6.152 -12.415 1.293 1.00 0.00 C ATOM 83 O GLY A 9 -6.167 -12.264 2.514 1.00 0.00 O ATOM 0 H GLY A 9 -5.047 -14.690 1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.230 -13.759 -0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.629 -13.838 0.684 1.00 0.00 H new ATOM 87 N GLU A 10 -5.799 -11.451 0.449 1.00 0.00 N ATOM 88 CA GLU A 10 -5.400 -10.130 0.921 1.00 0.00 C ATOM 89 C GLU A 10 -6.384 -9.064 0.451 1.00 0.00 C ATOM 90 O GLU A 10 -7.179 -9.294 -0.460 1.00 0.00 O ATOM 91 CB GLU A 10 -3.991 -9.793 0.429 1.00 0.00 C ATOM 92 CG GLU A 10 -2.894 -10.554 1.154 1.00 0.00 C ATOM 93 CD GLU A 10 -3.112 -12.054 1.131 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.093 -12.639 0.027 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.301 -12.644 2.215 1.00 0.00 O ATOM 0 H GLU A 10 -5.781 -11.560 -0.565 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.402 -10.145 2.011 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.927 -10.008 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.820 -8.723 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.933 -10.323 0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.843 -10.214 2.188 1.00 0.00 H new ATOM 102 N LYS A 11 -6.325 -7.894 1.079 1.00 0.00 N ATOM 103 CA LYS A 11 -7.210 -6.790 0.727 1.00 0.00 C ATOM 104 C LYS A 11 -6.853 -6.224 -0.644 1.00 0.00 C ATOM 105 O LYS A 11 -5.738 -6.388 -1.139 1.00 0.00 O ATOM 106 CB LYS A 11 -7.128 -5.686 1.783 1.00 0.00 C ATOM 107 CG LYS A 11 -8.129 -5.851 2.914 1.00 0.00 C ATOM 108 CD LYS A 11 -7.631 -6.833 3.961 1.00 0.00 C ATOM 109 CE LYS A 11 -8.049 -8.258 3.633 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.137 -9.106 4.854 1.00 0.00 N ATOM 0 H LYS A 11 -5.673 -7.686 1.835 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.230 -7.172 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.121 -5.668 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.292 -4.722 1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.315 -4.884 3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.080 -6.199 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.544 -6.777 4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.023 -6.554 4.939 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.015 -8.246 3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.332 -8.696 2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.425 -10.069 4.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.209 -9.139 5.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.839 -8.703 5.507 1.00 0.00 H new ATOM 124 N PRO A 12 -7.820 -5.539 -1.272 1.00 0.00 N ATOM 125 CA PRO A 12 -7.630 -4.932 -2.593 1.00 0.00 C ATOM 126 C PRO A 12 -6.678 -3.742 -2.553 1.00 0.00 C ATOM 127 O PRO A 12 -6.390 -3.131 -3.582 1.00 0.00 O ATOM 128 CB PRO A 12 -9.040 -4.477 -2.980 1.00 0.00 C ATOM 129 CG PRO A 12 -9.743 -4.278 -1.682 1.00 0.00 C ATOM 130 CD PRO A 12 -9.173 -5.303 -0.741 1.00 0.00 C ATOM 0 HA PRO A 12 -7.183 -5.629 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.013 -3.555 -3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.543 -5.225 -3.592 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.584 -3.269 -1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.819 -4.409 -1.797 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.144 -4.935 0.284 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.767 -6.217 -0.734 1.00 0.00 H new ATOM 138 N TYR A 13 -6.192 -3.419 -1.360 1.00 0.00 N ATOM 139 CA TYR A 13 -5.273 -2.300 -1.186 1.00 0.00 C ATOM 140 C TYR A 13 -3.938 -2.775 -0.620 1.00 0.00 C ATOM 141 O TYR A 13 -3.838 -3.124 0.556 1.00 0.00 O ATOM 142 CB TYR A 13 -5.887 -1.248 -0.261 1.00 0.00 C ATOM 143 CG TYR A 13 -7.255 -0.777 -0.703 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.406 -1.432 -0.283 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.395 0.323 -1.539 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.657 -1.006 -0.684 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.643 0.757 -1.945 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.770 0.089 -1.515 1.00 0.00 C ATOM 149 OH TYR A 13 -11.015 0.518 -1.916 1.00 0.00 O ATOM 0 H TYR A 13 -6.419 -3.916 -0.499 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.094 -1.854 -2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.962 -1.660 0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.217 -0.390 -0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.321 -2.289 0.368 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.514 0.848 -1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.542 -1.527 -0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.735 1.614 -2.595 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.920 1.301 -2.498 1.00 0.00 H new ATOM 159 N LYS A 14 -2.914 -2.783 -1.467 1.00 0.00 N ATOM 160 CA LYS A 14 -1.583 -3.212 -1.053 1.00 0.00 C ATOM 161 C LYS A 14 -0.515 -2.263 -1.587 1.00 0.00 C ATOM 162 O LYS A 14 -0.350 -2.116 -2.799 1.00 0.00 O ATOM 163 CB LYS A 14 -1.308 -4.635 -1.545 1.00 0.00 C ATOM 164 CG LYS A 14 0.167 -5.000 -1.555 1.00 0.00 C ATOM 165 CD LYS A 14 0.369 -6.505 -1.480 1.00 0.00 C ATOM 166 CE LYS A 14 1.788 -6.856 -1.061 1.00 0.00 C ATOM 167 NZ LYS A 14 2.786 -6.455 -2.091 1.00 0.00 N ATOM 0 H LYS A 14 -2.980 -2.497 -2.444 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.546 -3.197 0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.844 -5.340 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.708 -4.746 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.632 -4.614 -2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.667 -4.522 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.338 -6.933 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.154 -6.951 -2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.021 -6.362 -0.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.860 -7.929 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.746 -6.586 -1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.664 -7.043 -2.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.645 -5.455 -2.340 1.00 0.00 H new ATOM 181 N CYS A 15 0.208 -1.621 -0.676 1.00 0.00 N ATOM 182 CA CYS A 15 1.261 -0.687 -1.054 1.00 0.00 C ATOM 183 C CYS A 15 2.223 -1.326 -2.052 1.00 0.00 C ATOM 184 O CYS A 15 2.670 -2.456 -1.862 1.00 0.00 O ATOM 185 CB CYS A 15 2.029 -0.222 0.185 1.00 0.00 C ATOM 186 SG CYS A 15 3.307 1.030 -0.159 1.00 0.00 S ATOM 0 H CYS A 15 0.084 -1.731 0.330 1.00 0.00 H new ATOM 0 HA CYS A 15 0.793 0.176 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.321 0.186 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.499 -1.087 0.654 1.00 0.00 H new ATOM 191 N ASN A 16 2.537 -0.593 -3.116 1.00 0.00 N ATOM 192 CA ASN A 16 3.445 -1.088 -4.144 1.00 0.00 C ATOM 193 C ASN A 16 4.861 -0.567 -3.915 1.00 0.00 C ATOM 194 O ASN A 16 5.673 -0.524 -4.838 1.00 0.00 O ATOM 195 CB ASN A 16 2.954 -0.670 -5.531 1.00 0.00 C ATOM 196 CG ASN A 16 1.809 -1.534 -6.023 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.723 -2.717 -5.693 1.00 0.00 O ATOM 198 ND2 ASN A 16 0.923 -0.946 -6.817 1.00 0.00 N ATOM 0 H ASN A 16 2.176 0.345 -3.288 1.00 0.00 H new ATOM 0 HA ASN A 16 3.463 -2.176 -4.085 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.633 0.371 -5.501 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.781 -0.729 -6.239 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.131 -1.477 -7.180 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.034 0.037 -7.065 1.00 0.00 H new ATOM 205 N GLU A 17 5.148 -0.172 -2.679 1.00 0.00 N ATOM 206 CA GLU A 17 6.466 0.347 -2.330 1.00 0.00 C ATOM 207 C GLU A 17 7.146 -0.548 -1.297 1.00 0.00 C ATOM 208 O GLU A 17 8.344 -0.820 -1.388 1.00 0.00 O ATOM 209 CB GLU A 17 6.350 1.773 -1.788 1.00 0.00 C ATOM 210 CG GLU A 17 5.825 2.770 -2.807 1.00 0.00 C ATOM 211 CD GLU A 17 6.929 3.386 -3.643 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.546 2.654 -4.444 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.176 4.602 -3.496 1.00 0.00 O ATOM 0 H GLU A 17 4.487 -0.201 -1.903 1.00 0.00 H new ATOM 0 HA GLU A 17 7.075 0.358 -3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.690 1.771 -0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.330 2.102 -1.442 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.112 2.271 -3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.282 3.561 -2.289 1.00 0.00 H new ATOM 220 N CYS A 18 6.374 -1.002 -0.316 1.00 0.00 N ATOM 221 CA CYS A 18 6.900 -1.864 0.735 1.00 0.00 C ATOM 222 C CYS A 18 6.234 -3.237 0.696 1.00 0.00 C ATOM 223 O CYS A 18 6.872 -4.255 0.961 1.00 0.00 O ATOM 224 CB CYS A 18 6.687 -1.221 2.107 1.00 0.00 C ATOM 225 SG CYS A 18 4.953 -0.794 2.466 1.00 0.00 S ATOM 0 H CYS A 18 5.381 -0.787 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 18 7.969 -1.992 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.049 -1.903 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.293 -0.318 2.171 1.00 0.00 H new ATOM 230 N GLY A 19 4.947 -3.255 0.363 1.00 0.00 N ATOM 231 CA GLY A 19 4.216 -4.507 0.296 1.00 0.00 C ATOM 232 C GLY A 19 3.234 -4.668 1.439 1.00 0.00 C ATOM 233 O GLY A 19 2.911 -5.787 1.838 1.00 0.00 O ATOM 0 H GLY A 19 4.398 -2.425 0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.678 -4.560 -0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.922 -5.337 0.308 1.00 0.00 H new ATOM 237 N LYS A 20 2.759 -3.547 1.970 1.00 0.00 N ATOM 238 CA LYS A 20 1.808 -3.566 3.076 1.00 0.00 C ATOM 239 C LYS A 20 0.389 -3.800 2.569 1.00 0.00 C ATOM 240 O LYS A 20 0.170 -3.995 1.373 1.00 0.00 O ATOM 241 CB LYS A 20 1.873 -2.251 3.855 1.00 0.00 C ATOM 242 CG LYS A 20 2.868 -2.271 5.002 1.00 0.00 C ATOM 243 CD LYS A 20 3.015 -0.899 5.637 1.00 0.00 C ATOM 244 CE LYS A 20 4.054 -0.907 6.748 1.00 0.00 C ATOM 245 NZ LYS A 20 3.686 -1.845 7.844 1.00 0.00 N ATOM 0 H LYS A 20 3.017 -2.613 1.652 1.00 0.00 H new ATOM 0 HA LYS A 20 2.078 -4.387 3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.138 -1.446 3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.883 -2.022 4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.542 -2.988 5.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.838 -2.610 4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.301 -0.173 4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.054 -0.578 6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.023 -1.191 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.161 0.100 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.312 -1.688 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.699 -1.678 8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.789 -2.825 7.512 1.00 0.00 H new ATOM 259 N VAL A 21 -0.574 -3.777 3.485 1.00 0.00 N ATOM 260 CA VAL A 21 -1.973 -3.984 3.130 1.00 0.00 C ATOM 261 C VAL A 21 -2.894 -3.156 4.019 1.00 0.00 C ATOM 262 O VAL A 21 -2.650 -3.009 5.217 1.00 0.00 O ATOM 263 CB VAL A 21 -2.367 -5.469 3.243 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.843 -5.655 2.925 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.504 -6.320 2.325 1.00 0.00 C ATOM 0 H VAL A 21 -0.411 -3.617 4.479 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.088 -3.663 2.095 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.197 -5.795 4.269 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.103 -6.710 3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.442 -5.076 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.042 -5.313 1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.796 -7.366 2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.640 -5.995 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.456 -6.210 2.605 1.00 0.00 H new ATOM 275 N PHE A 22 -3.953 -2.616 3.425 1.00 0.00 N ATOM 276 CA PHE A 22 -4.911 -1.802 4.163 1.00 0.00 C ATOM 277 C PHE A 22 -6.340 -2.118 3.731 1.00 0.00 C ATOM 278 O PHE A 22 -6.573 -2.612 2.627 1.00 0.00 O ATOM 279 CB PHE A 22 -4.620 -0.315 3.949 1.00 0.00 C ATOM 280 CG PHE A 22 -3.156 0.021 3.991 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.346 -0.216 2.892 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.591 0.574 5.129 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.999 0.092 2.928 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.244 0.884 5.170 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.448 0.643 4.068 1.00 0.00 C ATOM 0 H PHE A 22 -4.169 -2.728 2.434 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.809 -2.037 5.222 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.028 -0.008 2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.139 0.263 4.714 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.772 -0.646 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.210 0.765 5.994 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.378 -0.098 2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.815 1.314 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.604 0.885 4.098 1.00 0.00 H new ATOM 295 N THR A 23 -7.295 -1.832 4.611 1.00 0.00 N ATOM 296 CA THR A 23 -8.701 -2.087 4.323 1.00 0.00 C ATOM 297 C THR A 23 -9.328 -0.921 3.568 1.00 0.00 C ATOM 298 O THR A 23 -10.213 -1.114 2.735 1.00 0.00 O ATOM 299 CB THR A 23 -9.502 -2.337 5.615 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.973 -3.473 6.307 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.973 -2.567 5.303 1.00 0.00 C ATOM 0 H THR A 23 -7.120 -1.424 5.529 1.00 0.00 H new ATOM 0 HA THR A 23 -8.739 -2.981 3.701 1.00 0.00 H new ATOM 0 HB THR A 23 -9.414 -1.454 6.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.486 -3.624 7.128 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.519 -2.741 6.230 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.380 -1.689 4.802 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.076 -3.436 4.653 1.00 0.00 H new ATOM 309 N GLN A 24 -8.863 0.289 3.864 1.00 0.00 N ATOM 310 CA GLN A 24 -9.379 1.486 3.211 1.00 0.00 C ATOM 311 C GLN A 24 -8.303 2.147 2.356 1.00 0.00 C ATOM 312 O GLN A 24 -7.110 1.965 2.592 1.00 0.00 O ATOM 313 CB GLN A 24 -9.899 2.477 4.254 1.00 0.00 C ATOM 314 CG GLN A 24 -10.836 3.528 3.681 1.00 0.00 C ATOM 315 CD GLN A 24 -12.133 2.935 3.168 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.889 2.321 3.921 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.399 3.116 1.880 1.00 0.00 N ATOM 0 H GLN A 24 -8.130 0.466 4.551 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.202 1.189 2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.420 1.927 5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.051 2.976 4.724 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.058 4.269 4.449 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.334 4.053 2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.744 3.631 1.292 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.258 2.740 1.479 1.00 0.00 H new ATOM 326 N ASN A 25 -8.734 2.915 1.360 1.00 0.00 N ATOM 327 CA ASN A 25 -7.808 3.602 0.468 1.00 0.00 C ATOM 328 C ASN A 25 -7.031 4.681 1.217 1.00 0.00 C ATOM 329 O ASN A 25 -5.806 4.754 1.126 1.00 0.00 O ATOM 330 CB ASN A 25 -8.565 4.226 -0.706 1.00 0.00 C ATOM 331 CG ASN A 25 -7.666 5.067 -1.592 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.828 6.284 -1.682 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.712 4.420 -2.251 1.00 0.00 N ATOM 0 H ASN A 25 -9.719 3.077 1.151 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.099 2.867 0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.021 3.436 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.376 4.846 -0.324 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.076 4.933 -2.862 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.615 3.410 -2.146 1.00 0.00 H new ATOM 340 N SER A 26 -7.753 5.515 1.959 1.00 0.00 N ATOM 341 CA SER A 26 -7.132 6.592 2.722 1.00 0.00 C ATOM 342 C SER A 26 -5.922 6.080 3.497 1.00 0.00 C ATOM 343 O SER A 26 -4.846 6.679 3.457 1.00 0.00 O ATOM 344 CB SER A 26 -8.146 7.211 3.686 1.00 0.00 C ATOM 345 OG SER A 26 -9.186 7.866 2.981 1.00 0.00 O ATOM 0 H SER A 26 -8.768 5.466 2.048 1.00 0.00 H new ATOM 0 HA SER A 26 -6.795 7.355 2.021 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.568 6.434 4.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.643 7.922 4.341 1.00 0.00 H new ATOM 0 HG SER A 26 -9.822 8.252 3.619 1.00 0.00 H new ATOM 351 N HIS A 27 -6.106 4.970 4.204 1.00 0.00 N ATOM 352 CA HIS A 27 -5.029 4.376 4.989 1.00 0.00 C ATOM 353 C HIS A 27 -3.815 4.084 4.113 1.00 0.00 C ATOM 354 O HIS A 27 -2.674 4.302 4.522 1.00 0.00 O ATOM 355 CB HIS A 27 -5.509 3.090 5.661 1.00 0.00 C ATOM 356 CG HIS A 27 -6.799 3.248 6.406 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.594 2.182 6.770 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.430 4.357 6.858 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.659 2.628 7.411 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.584 3.945 7.478 1.00 0.00 N ATOM 0 H HIS A 27 -6.990 4.463 4.250 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.736 5.091 5.758 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.630 2.317 4.902 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.741 2.742 6.351 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.089 5.376 6.751 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.456 2.019 7.812 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.271 4.556 7.919 1.00 0.00 H new ATOM 368 N LEU A 28 -4.068 3.589 2.906 1.00 0.00 N ATOM 369 CA LEU A 28 -2.995 3.265 1.972 1.00 0.00 C ATOM 370 C LEU A 28 -2.397 4.533 1.370 1.00 0.00 C ATOM 371 O LEU A 28 -1.253 4.887 1.654 1.00 0.00 O ATOM 372 CB LEU A 28 -3.519 2.356 0.859 1.00 0.00 C ATOM 373 CG LEU A 28 -2.661 2.280 -0.405 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.292 1.698 -0.086 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.359 1.453 -1.474 1.00 0.00 C ATOM 0 H LEU A 28 -5.006 3.403 2.551 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.213 2.742 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.628 1.349 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.515 2.697 0.578 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.523 3.291 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.695 1.651 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.789 2.331 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.410 0.694 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.734 1.410 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.528 0.443 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.315 1.913 -1.723 1.00 0.00 H new ATOM 387 N ALA A 29 -3.179 5.213 0.539 1.00 0.00 N ATOM 388 CA ALA A 29 -2.729 6.444 -0.100 1.00 0.00 C ATOM 389 C ALA A 29 -1.921 7.300 0.869 1.00 0.00 C ATOM 390 O ALA A 29 -0.818 7.745 0.548 1.00 0.00 O ATOM 391 CB ALA A 29 -3.918 7.227 -0.635 1.00 0.00 C ATOM 0 H ALA A 29 -4.128 4.932 0.292 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.081 6.176 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.567 8.143 -1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.453 6.622 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.588 7.478 0.187 1.00 0.00 H new ATOM 397 N ARG A 30 -2.476 7.529 2.054 1.00 0.00 N ATOM 398 CA ARG A 30 -1.807 8.335 3.069 1.00 0.00 C ATOM 399 C ARG A 30 -0.511 7.671 3.523 1.00 0.00 C ATOM 400 O ARG A 30 0.474 8.347 3.822 1.00 0.00 O ATOM 401 CB ARG A 30 -2.730 8.550 4.270 1.00 0.00 C ATOM 402 CG ARG A 30 -2.599 7.477 5.338 1.00 0.00 C ATOM 403 CD ARG A 30 -3.594 7.692 6.468 1.00 0.00 C ATOM 404 NE ARG A 30 -3.159 8.739 7.389 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.983 9.391 8.202 1.00 0.00 C ATOM 406 NH1 ARG A 30 -5.278 9.105 8.208 1.00 0.00 N ATOM 407 NH2 ARG A 30 -3.512 10.331 9.011 1.00 0.00 N ATOM 0 H ARG A 30 -3.387 7.168 2.336 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.565 9.302 2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.514 9.521 4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.763 8.581 3.923 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.760 6.496 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.585 7.482 5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.565 7.957 6.050 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.727 6.759 7.016 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.169 8.983 7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.644 8.383 7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.908 9.607 8.833 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.517 10.554 9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.145 10.831 9.635 1.00 0.00 H new ATOM 421 N HIS A 31 -0.518 6.342 3.572 1.00 0.00 N ATOM 422 CA HIS A 31 0.658 5.586 3.989 1.00 0.00 C ATOM 423 C HIS A 31 1.796 5.755 2.988 1.00 0.00 C ATOM 424 O HIS A 31 2.937 6.019 3.368 1.00 0.00 O ATOM 425 CB HIS A 31 0.311 4.105 4.140 1.00 0.00 C ATOM 426 CG HIS A 31 1.479 3.192 3.931 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.433 2.957 4.899 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.844 2.452 2.858 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.335 2.114 4.429 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.000 1.791 3.193 1.00 0.00 N ATOM 0 H HIS A 31 -1.324 5.767 3.328 1.00 0.00 H new ATOM 0 HA HIS A 31 0.986 5.975 4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.098 3.936 5.136 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.472 3.849 3.426 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.441 3.370 5.832 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.323 2.393 1.914 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.200 1.751 4.965 1.00 0.00 H new ATOM 438 N ARG A 32 1.478 5.600 1.707 1.00 0.00 N ATOM 439 CA ARG A 32 2.475 5.734 0.651 1.00 0.00 C ATOM 440 C ARG A 32 3.300 7.004 0.839 1.00 0.00 C ATOM 441 O ARG A 32 4.399 7.127 0.300 1.00 0.00 O ATOM 442 CB ARG A 32 1.796 5.752 -0.720 1.00 0.00 C ATOM 443 CG ARG A 32 1.069 4.460 -1.057 1.00 0.00 C ATOM 444 CD ARG A 32 0.769 4.361 -2.545 1.00 0.00 C ATOM 445 NE ARG A 32 1.961 4.034 -3.322 1.00 0.00 N ATOM 446 CZ ARG A 32 1.950 3.837 -4.636 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.815 3.933 -5.315 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.076 3.543 -5.273 1.00 0.00 N ATOM 0 H ARG A 32 0.539 5.382 1.375 1.00 0.00 H new ATOM 0 HA ARG A 32 3.145 4.876 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.086 6.578 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.547 5.947 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.676 3.609 -0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.138 4.407 -0.493 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.007 3.599 -2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.356 5.307 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 32 2.850 3.952 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.053 4.159 -4.829 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.810 3.781 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.951 3.468 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.067 3.392 -6.282 1.00 0.00 H new ATOM 462 N GLY A 33 2.760 7.945 1.607 1.00 0.00 N ATOM 463 CA GLY A 33 3.459 9.193 1.852 1.00 0.00 C ATOM 464 C GLY A 33 4.814 8.982 2.500 1.00 0.00 C ATOM 465 O GLY A 33 5.780 9.670 2.171 1.00 0.00 O ATOM 0 H GLY A 33 1.851 7.866 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.590 9.724 0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.848 9.828 2.493 1.00 0.00 H new ATOM 469 N ILE A 34 4.884 8.029 3.423 1.00 0.00 N ATOM 470 CA ILE A 34 6.129 7.729 4.118 1.00 0.00 C ATOM 471 C ILE A 34 7.259 7.458 3.130 1.00 0.00 C ATOM 472 O ILE A 34 8.431 7.679 3.435 1.00 0.00 O ATOM 473 CB ILE A 34 5.975 6.514 5.051 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.887 5.224 4.233 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.745 6.674 5.932 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.907 3.970 5.079 1.00 0.00 C ATOM 0 H ILE A 34 4.093 7.451 3.707 1.00 0.00 H new ATOM 0 HA ILE A 34 6.375 8.606 4.716 1.00 0.00 H new ATOM 0 HB ILE A 34 6.853 6.455 5.695 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.971 5.240 3.642 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.719 5.192 3.530 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.650 5.807 6.586 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.845 7.575 6.537 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.857 6.755 5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.841 3.094 4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.835 3.931 5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.059 3.980 5.764 1.00 0.00 H new ATOM 488 N HIS A 35 6.898 6.979 1.944 1.00 0.00 N ATOM 489 CA HIS A 35 7.881 6.680 0.909 1.00 0.00 C ATOM 490 C HIS A 35 8.179 7.918 0.068 1.00 0.00 C ATOM 491 O HIS A 35 9.336 8.213 -0.233 1.00 0.00 O ATOM 492 CB HIS A 35 7.380 5.548 0.012 1.00 0.00 C ATOM 493 CG HIS A 35 6.992 4.313 0.765 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.868 3.617 1.571 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.813 3.651 0.834 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.246 2.579 2.101 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.997 2.578 1.670 1.00 0.00 N ATOM 0 H HIS A 35 5.932 6.790 1.676 1.00 0.00 H new ATOM 0 HA HIS A 35 8.803 6.365 1.398 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.521 5.901 -0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.158 5.295 -0.708 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.844 3.865 1.733 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.898 3.918 0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.684 1.855 2.772 1.00 0.00 H new ATOM 505 N THR A 36 7.127 8.638 -0.309 1.00 0.00 N ATOM 506 CA THR A 36 7.276 9.842 -1.116 1.00 0.00 C ATOM 507 C THR A 36 6.237 10.891 -0.735 1.00 0.00 C ATOM 508 O THR A 36 5.059 10.580 -0.568 1.00 0.00 O ATOM 509 CB THR A 36 7.147 9.531 -2.619 1.00 0.00 C ATOM 510 OG1 THR A 36 5.847 9.000 -2.899 1.00 0.00 O ATOM 511 CG2 THR A 36 8.212 8.537 -3.059 1.00 0.00 C ATOM 0 H THR A 36 6.163 8.408 -0.068 1.00 0.00 H new ATOM 0 HA THR A 36 8.274 10.233 -0.918 1.00 0.00 H new ATOM 0 HB THR A 36 7.287 10.459 -3.173 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.234 9.236 -2.172 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.101 8.333 -4.124 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.201 8.956 -2.871 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.098 7.610 -2.498 1.00 0.00 H new ATOM 519 N GLY A 37 6.682 12.137 -0.601 1.00 0.00 N ATOM 520 CA GLY A 37 5.777 13.213 -0.241 1.00 0.00 C ATOM 521 C GLY A 37 5.864 14.387 -1.196 1.00 0.00 C ATOM 522 O GLY A 37 6.954 14.774 -1.616 1.00 0.00 O ATOM 0 H GLY A 37 7.653 12.420 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.755 12.835 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.005 13.553 0.769 1.00 0.00 H new ATOM 526 N GLU A 38 4.712 14.954 -1.541 1.00 0.00 N ATOM 527 CA GLU A 38 4.664 16.090 -2.454 1.00 0.00 C ATOM 528 C GLU A 38 5.764 17.097 -2.129 1.00 0.00 C ATOM 529 O GLU A 38 5.761 17.715 -1.065 1.00 0.00 O ATOM 530 CB GLU A 38 3.296 16.772 -2.384 1.00 0.00 C ATOM 531 CG GLU A 38 2.255 16.141 -3.293 1.00 0.00 C ATOM 532 CD GLU A 38 1.484 15.026 -2.612 1.00 0.00 C ATOM 533 OE1 GLU A 38 0.453 15.323 -1.973 1.00 0.00 O ATOM 534 OE2 GLU A 38 1.913 13.858 -2.717 1.00 0.00 O ATOM 0 H GLU A 38 3.801 14.646 -1.202 1.00 0.00 H new ATOM 0 HA GLU A 38 4.825 15.717 -3.465 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.936 16.740 -1.356 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.409 17.823 -2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.557 16.909 -3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.746 15.747 -4.183 1.00 0.00 H new ATOM 541 N LYS A 39 6.704 17.256 -3.054 1.00 0.00 N ATOM 542 CA LYS A 39 7.811 18.187 -2.869 1.00 0.00 C ATOM 543 C LYS A 39 7.317 19.510 -2.289 1.00 0.00 C ATOM 544 O LYS A 39 6.163 19.900 -2.466 1.00 0.00 O ATOM 545 CB LYS A 39 8.524 18.436 -4.200 1.00 0.00 C ATOM 546 CG LYS A 39 9.312 17.238 -4.700 1.00 0.00 C ATOM 547 CD LYS A 39 10.660 17.128 -4.006 1.00 0.00 C ATOM 548 CE LYS A 39 11.663 16.364 -4.856 1.00 0.00 C ATOM 549 NZ LYS A 39 12.725 15.731 -4.026 1.00 0.00 N ATOM 0 H LYS A 39 6.721 16.752 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 39 8.514 17.741 -2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.786 18.714 -4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.200 19.284 -4.088 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.738 16.327 -4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.462 17.323 -5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.045 18.126 -3.796 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.537 16.625 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.143 15.596 -5.428 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.121 17.043 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.389 15.220 -4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.238 16.466 -3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.291 15.064 -3.356 1.00 0.00 H new ATOM 563 N PRO A 40 8.211 20.217 -1.583 1.00 0.00 N ATOM 564 CA PRO A 40 7.890 21.507 -0.965 1.00 0.00 C ATOM 565 C PRO A 40 7.687 22.610 -1.999 1.00 0.00 C ATOM 566 O PRO A 40 7.324 23.735 -1.657 1.00 0.00 O ATOM 567 CB PRO A 40 9.118 21.803 -0.101 1.00 0.00 C ATOM 568 CG PRO A 40 10.228 21.051 -0.751 1.00 0.00 C ATOM 569 CD PRO A 40 9.605 19.812 -1.332 1.00 0.00 C ATOM 0 HA PRO A 40 6.957 21.469 -0.403 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.330 22.872 -0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.967 21.475 0.928 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.703 21.650 -1.528 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.002 20.796 -0.028 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.105 19.503 -2.250 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.661 18.972 -0.640 1.00 0.00 H new ATOM 577 N SER A 41 7.925 22.280 -3.264 1.00 0.00 N ATOM 578 CA SER A 41 7.772 23.244 -4.348 1.00 0.00 C ATOM 579 C SER A 41 6.297 23.498 -4.644 1.00 0.00 C ATOM 580 O SER A 41 5.579 22.606 -5.094 1.00 0.00 O ATOM 581 CB SER A 41 8.477 22.742 -5.609 1.00 0.00 C ATOM 582 OG SER A 41 8.847 23.820 -6.450 1.00 0.00 O ATOM 0 H SER A 41 8.225 21.352 -3.564 1.00 0.00 H new ATOM 0 HA SER A 41 8.229 24.182 -4.034 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.364 22.173 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.819 22.063 -6.151 1.00 0.00 H new ATOM 0 HG SER A 41 9.297 23.473 -7.248 1.00 0.00 H new ATOM 588 N GLY A 42 5.851 24.725 -4.387 1.00 0.00 N ATOM 589 CA GLY A 42 4.465 25.077 -4.631 1.00 0.00 C ATOM 590 C GLY A 42 4.171 26.530 -4.317 1.00 0.00 C ATOM 591 O GLY A 42 5.066 27.375 -4.291 1.00 0.00 O ATOM 0 H GLY A 42 6.426 25.481 -4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.221 24.878 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.820 24.440 -4.026 1.00 0.00 H new ATOM 595 N PRO A 43 2.889 26.839 -4.072 1.00 0.00 N ATOM 596 CA PRO A 43 2.450 28.201 -3.754 1.00 0.00 C ATOM 597 C PRO A 43 2.925 28.658 -2.379 1.00 0.00 C ATOM 598 O PRO A 43 3.218 27.837 -1.509 1.00 0.00 O ATOM 599 CB PRO A 43 0.923 28.098 -3.786 1.00 0.00 C ATOM 600 CG PRO A 43 0.634 26.668 -3.489 1.00 0.00 C ATOM 601 CD PRO A 43 1.770 25.883 -4.086 1.00 0.00 C ATOM 0 HA PRO A 43 2.856 28.933 -4.452 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.466 28.756 -3.047 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.527 28.388 -4.759 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.565 26.499 -2.414 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.320 26.365 -3.921 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.995 24.992 -3.499 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.540 25.549 -5.098 1.00 0.00 H new ATOM 609 N SER A 44 2.999 29.971 -2.189 1.00 0.00 N ATOM 610 CA SER A 44 3.442 30.536 -0.920 1.00 0.00 C ATOM 611 C SER A 44 2.264 30.728 0.030 1.00 0.00 C ATOM 612 O SER A 44 2.150 31.757 0.696 1.00 0.00 O ATOM 613 CB SER A 44 4.147 31.874 -1.152 1.00 0.00 C ATOM 614 OG SER A 44 5.140 31.760 -2.157 1.00 0.00 O ATOM 0 H SER A 44 2.758 30.664 -2.898 1.00 0.00 H new ATOM 0 HA SER A 44 4.144 29.837 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.416 32.628 -1.443 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.603 32.214 -0.222 1.00 0.00 H new ATOM 0 HG SER A 44 5.575 32.629 -2.288 1.00 0.00 H new ATOM 620 N SER A 45 1.390 29.728 0.087 1.00 0.00 N ATOM 621 CA SER A 45 0.217 29.787 0.952 1.00 0.00 C ATOM 622 C SER A 45 0.559 30.444 2.286 1.00 0.00 C ATOM 623 O SER A 45 -0.097 31.396 2.708 1.00 0.00 O ATOM 624 CB SER A 45 -0.338 28.381 1.190 1.00 0.00 C ATOM 625 OG SER A 45 -1.249 28.369 2.275 1.00 0.00 O ATOM 0 H SER A 45 1.472 28.868 -0.455 1.00 0.00 H new ATOM 0 HA SER A 45 -0.542 30.390 0.454 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.837 28.026 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.482 27.692 1.392 1.00 0.00 H new ATOM 0 HG SER A 45 -1.590 27.460 2.405 1.00 0.00 H new ATOM 631 N GLY A 46 1.591 29.927 2.946 1.00 0.00 N ATOM 632 CA GLY A 46 2.002 30.474 4.226 1.00 0.00 C ATOM 633 C GLY A 46 3.329 29.913 4.697 1.00 0.00 C ATOM 634 O GLY A 46 3.796 28.926 4.131 1.00 0.00 O ATOM 0 H GLY A 46 2.150 29.139 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.077 31.559 4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.236 30.261 4.972 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.345 1.377 1.832 1.00 0.00 ZN