USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 334 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 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 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -1.41 K(o=-1.4,f=-4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.989 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 10:sc= 0.0807 USER MOD Single : A 41 LYS NZ :NH3+ -161:sc= -0.0278 (180deg=-0.262) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.200 1.262 6.958 1.00 0.00 N ATOM 2 CA GLY A 1 -17.193 1.912 7.792 1.00 0.00 C ATOM 3 C GLY A 1 -17.602 1.061 8.978 1.00 0.00 C ATOM 4 O GLY A 1 -17.058 1.206 10.072 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.954 1.884 6.162 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.348 1.067 7.521 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.585 0.368 6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.796 2.862 8.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.074 2.140 7.192 1.00 0.00 H new ATOM 8 N SER A 2 -18.564 0.170 8.761 1.00 0.00 N ATOM 9 CA SER A 2 -19.049 -0.705 9.822 1.00 0.00 C ATOM 10 C SER A 2 -18.633 -2.151 9.567 1.00 0.00 C ATOM 11 O SER A 2 -18.291 -2.521 8.444 1.00 0.00 O ATOM 12 CB SER A 2 -20.572 -0.613 9.931 1.00 0.00 C ATOM 13 OG SER A 2 -21.024 -1.093 11.186 1.00 0.00 O ATOM 0 H SER A 2 -19.023 0.035 7.860 1.00 0.00 H new ATOM 0 HA SER A 2 -18.604 -0.377 10.761 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.887 0.422 9.799 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.033 -1.191 9.130 1.00 0.00 H new ATOM 0 HG SER A 2 -22.000 -1.022 11.231 1.00 0.00 H new ATOM 19 N SER A 3 -18.665 -2.963 10.619 1.00 0.00 N ATOM 20 CA SER A 3 -18.287 -4.367 10.511 1.00 0.00 C ATOM 21 C SER A 3 -16.803 -4.508 10.187 1.00 0.00 C ATOM 22 O SER A 3 -16.416 -5.295 9.325 1.00 0.00 O ATOM 23 CB SER A 3 -19.124 -5.061 9.435 1.00 0.00 C ATOM 24 OG SER A 3 -19.278 -6.441 9.719 1.00 0.00 O ATOM 0 H SER A 3 -18.949 -2.673 11.555 1.00 0.00 H new ATOM 0 HA SER A 3 -18.477 -4.843 11.473 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.104 -4.588 9.371 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.647 -4.938 8.463 1.00 0.00 H new ATOM 0 HG SER A 3 -19.818 -6.861 9.017 1.00 0.00 H new ATOM 30 N GLY A 4 -15.975 -3.736 10.886 1.00 0.00 N ATOM 31 CA GLY A 4 -14.543 -3.788 10.658 1.00 0.00 C ATOM 32 C GLY A 4 -14.078 -2.757 9.649 1.00 0.00 C ATOM 33 O GLY A 4 -14.378 -2.864 8.460 1.00 0.00 O ATOM 0 H GLY A 4 -16.271 -3.076 11.605 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.022 -3.628 11.602 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.270 -4.783 10.308 1.00 0.00 H new ATOM 37 N SER A 5 -13.345 -1.755 10.124 1.00 0.00 N ATOM 38 CA SER A 5 -12.842 -0.697 9.256 1.00 0.00 C ATOM 39 C SER A 5 -11.371 -0.922 8.921 1.00 0.00 C ATOM 40 O SER A 5 -10.634 -1.537 9.693 1.00 0.00 O ATOM 41 CB SER A 5 -13.022 0.668 9.923 1.00 0.00 C ATOM 42 OG SER A 5 -12.368 0.712 11.179 1.00 0.00 O ATOM 0 H SER A 5 -13.086 -1.654 11.105 1.00 0.00 H new ATOM 0 HA SER A 5 -13.415 -0.719 8.329 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.624 1.448 9.275 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.084 0.875 10.055 1.00 0.00 H new ATOM 0 HG SER A 5 -12.497 1.595 11.584 1.00 0.00 H new ATOM 48 N SER A 6 -10.950 -0.420 7.764 1.00 0.00 N ATOM 49 CA SER A 6 -9.568 -0.569 7.324 1.00 0.00 C ATOM 50 C SER A 6 -8.696 0.550 7.885 1.00 0.00 C ATOM 51 O SER A 6 -9.060 1.724 7.830 1.00 0.00 O ATOM 52 CB SER A 6 -9.494 -0.571 5.796 1.00 0.00 C ATOM 53 OG SER A 6 -9.566 0.747 5.280 1.00 0.00 O ATOM 0 H SER A 6 -11.546 0.093 7.115 1.00 0.00 H new ATOM 0 HA SER A 6 -9.194 -1.521 7.700 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.564 -1.040 5.474 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.310 -1.169 5.390 1.00 0.00 H new ATOM 0 HG SER A 6 -9.515 0.719 4.302 1.00 0.00 H new ATOM 59 N GLY A 7 -7.540 0.177 8.426 1.00 0.00 N ATOM 60 CA GLY A 7 -6.633 1.159 8.990 1.00 0.00 C ATOM 61 C GLY A 7 -6.608 2.449 8.194 1.00 0.00 C ATOM 62 O GLY A 7 -6.098 2.487 7.075 1.00 0.00 O ATOM 0 H GLY A 7 -7.216 -0.788 8.484 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.929 1.375 10.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.627 0.740 9.029 1.00 0.00 H new ATOM 66 N VAL A 8 -7.163 3.510 8.773 1.00 0.00 N ATOM 67 CA VAL A 8 -7.203 4.808 8.110 1.00 0.00 C ATOM 68 C VAL A 8 -5.891 5.561 8.296 1.00 0.00 C ATOM 69 O VAL A 8 -5.829 6.777 8.108 1.00 0.00 O ATOM 70 CB VAL A 8 -8.360 5.675 8.643 1.00 0.00 C ATOM 71 CG1 VAL A 8 -9.701 5.042 8.305 1.00 0.00 C ATOM 72 CG2 VAL A 8 -8.222 5.882 10.144 1.00 0.00 C ATOM 0 H VAL A 8 -7.591 3.496 9.699 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.361 4.616 7.049 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.314 6.650 8.159 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.506 5.668 8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.798 4.950 7.223 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -9.762 4.053 8.760 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.047 6.496 10.504 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -8.242 4.916 10.648 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.277 6.382 10.357 1.00 0.00 H new ATOM 82 N ILE A 9 -4.844 4.832 8.666 1.00 0.00 N ATOM 83 CA ILE A 9 -3.532 5.431 8.876 1.00 0.00 C ATOM 84 C ILE A 9 -2.685 5.357 7.610 1.00 0.00 C ATOM 85 O ILE A 9 -3.101 4.783 6.605 1.00 0.00 O ATOM 86 CB ILE A 9 -2.776 4.742 10.027 1.00 0.00 C ATOM 87 CG1 ILE A 9 -3.246 3.294 10.181 1.00 0.00 C ATOM 88 CG2 ILE A 9 -2.975 5.509 11.326 1.00 0.00 C ATOM 89 CD1 ILE A 9 -3.121 2.480 8.911 1.00 0.00 C ATOM 0 H ILE A 9 -4.879 3.825 8.827 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.700 6.476 9.137 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.712 4.736 9.790 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.666 2.814 10.969 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.287 3.291 10.504 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.434 5.009 12.130 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.596 6.525 11.211 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.037 5.543 11.569 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.472 1.464 9.094 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.723 2.936 8.126 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.077 2.452 8.598 1.00 0.00 H new ATOM 101 N GLY A 10 -1.491 5.940 7.668 1.00 0.00 N ATOM 102 CA GLY A 10 -0.603 5.927 6.521 1.00 0.00 C ATOM 103 C GLY A 10 0.127 4.607 6.367 1.00 0.00 C ATOM 104 O GLY A 10 -0.215 3.795 5.507 1.00 0.00 O ATOM 0 H GLY A 10 -1.123 6.421 8.489 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.179 6.128 5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.125 6.732 6.620 1.00 0.00 H new ATOM 108 N THR A 11 1.139 4.392 7.203 1.00 0.00 N ATOM 109 CA THR A 11 1.921 3.163 7.155 1.00 0.00 C ATOM 110 C THR A 11 1.032 1.937 7.331 1.00 0.00 C ATOM 111 O THR A 11 0.015 1.991 8.023 1.00 0.00 O ATOM 112 CB THR A 11 3.014 3.150 8.241 1.00 0.00 C ATOM 113 OG1 THR A 11 2.440 3.451 9.517 1.00 0.00 O ATOM 114 CG2 THR A 11 4.107 4.158 7.920 1.00 0.00 C ATOM 0 H THR A 11 1.436 5.053 7.921 1.00 0.00 H new ATOM 0 HA THR A 11 2.393 3.128 6.173 1.00 0.00 H new ATOM 0 HB THR A 11 3.457 2.154 8.268 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.141 3.439 10.202 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.867 4.131 8.700 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.562 3.909 6.961 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.676 5.158 7.868 1.00 0.00 H new ATOM 122 N TRP A 12 1.421 0.835 6.700 1.00 0.00 N ATOM 123 CA TRP A 12 0.658 -0.405 6.788 1.00 0.00 C ATOM 124 C TRP A 12 1.470 -1.496 7.476 1.00 0.00 C ATOM 125 O TRP A 12 2.665 -1.648 7.221 1.00 0.00 O ATOM 126 CB TRP A 12 0.236 -0.868 5.393 1.00 0.00 C ATOM 127 CG TRP A 12 1.360 -0.862 4.400 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.935 0.232 3.820 1.00 0.00 C ATOM 129 CD2 TRP A 12 2.041 -2.005 3.871 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.933 -0.162 2.962 1.00 0.00 N ATOM 131 CE2 TRP A 12 3.019 -1.529 2.976 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.922 -3.383 4.067 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.869 -2.383 2.279 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.766 -4.230 3.375 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.730 -3.728 2.491 1.00 0.00 C ATOM 0 H TRP A 12 2.259 0.775 6.122 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.234 -0.212 7.384 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.174 -1.876 5.461 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.564 -0.222 5.030 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.648 1.256 4.008 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.516 0.463 2.405 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.183 -3.779 4.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.611 -1.998 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.681 -5.297 3.518 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.376 -4.416 1.966 1.00 0.00 H new ATOM 146 N ASP A 13 0.815 -2.255 8.348 1.00 0.00 N ATOM 147 CA ASP A 13 1.478 -3.334 9.072 1.00 0.00 C ATOM 148 C ASP A 13 1.471 -4.621 8.254 1.00 0.00 C ATOM 149 O ASP A 13 0.410 -5.152 7.921 1.00 0.00 O ATOM 150 CB ASP A 13 0.794 -3.568 10.420 1.00 0.00 C ATOM 151 CG ASP A 13 -0.378 -4.524 10.316 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.248 -4.306 9.447 1.00 0.00 O ATOM 153 OD2 ASP A 13 -0.424 -5.492 11.104 1.00 0.00 O ATOM 0 H ASP A 13 -0.174 -2.143 8.571 1.00 0.00 H new ATOM 0 HA ASP A 13 2.513 -3.040 9.245 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.521 -3.965 11.129 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.447 -2.615 10.819 1.00 0.00 H new ATOM 158 N CYS A 14 2.660 -5.118 7.931 1.00 0.00 N ATOM 159 CA CYS A 14 2.792 -6.342 7.150 1.00 0.00 C ATOM 160 C CYS A 14 2.111 -7.512 7.854 1.00 0.00 C ATOM 161 O CYS A 14 1.672 -7.392 8.998 1.00 0.00 O ATOM 162 CB CYS A 14 4.269 -6.664 6.914 1.00 0.00 C ATOM 163 SG CYS A 14 4.584 -7.655 5.418 1.00 0.00 S ATOM 0 H CYS A 14 3.547 -4.691 8.198 1.00 0.00 H new ATOM 0 HA CYS A 14 2.303 -6.185 6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.826 -5.730 6.842 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.656 -7.200 7.780 1.00 0.00 H new ATOM 168 N ASP A 15 2.027 -8.643 7.162 1.00 0.00 N ATOM 169 CA ASP A 15 1.400 -9.836 7.721 1.00 0.00 C ATOM 170 C ASP A 15 2.418 -10.962 7.875 1.00 0.00 C ATOM 171 O ASP A 15 2.380 -11.720 8.845 1.00 0.00 O ATOM 172 CB ASP A 15 0.244 -10.295 6.831 1.00 0.00 C ATOM 173 CG ASP A 15 -0.226 -11.696 7.169 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.377 -12.664 6.658 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.195 -11.825 7.945 1.00 0.00 O ATOM 0 H ASP A 15 2.385 -8.759 6.214 1.00 0.00 H new ATOM 0 HA ASP A 15 1.011 -9.584 8.707 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.589 -9.600 6.936 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.557 -10.262 5.788 1.00 0.00 H new ATOM 180 N THR A 16 3.327 -11.068 6.911 1.00 0.00 N ATOM 181 CA THR A 16 4.353 -12.102 6.938 1.00 0.00 C ATOM 182 C THR A 16 5.436 -11.776 7.960 1.00 0.00 C ATOM 183 O THR A 16 5.600 -12.483 8.954 1.00 0.00 O ATOM 184 CB THR A 16 5.006 -12.283 5.555 1.00 0.00 C ATOM 185 OG1 THR A 16 4.020 -12.686 4.597 1.00 0.00 O ATOM 186 CG2 THR A 16 6.118 -13.319 5.612 1.00 0.00 C ATOM 0 H THR A 16 3.373 -10.450 6.101 1.00 0.00 H new ATOM 0 HA THR A 16 3.857 -13.031 7.221 1.00 0.00 H new ATOM 0 HB THR A 16 5.437 -11.328 5.254 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.443 -12.797 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.564 -13.429 4.623 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.881 -12.995 6.320 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.707 -14.276 5.934 1.00 0.00 H new ATOM 194 N CYS A 17 6.174 -10.699 7.709 1.00 0.00 N ATOM 195 CA CYS A 17 7.242 -10.277 8.607 1.00 0.00 C ATOM 196 C CYS A 17 6.708 -9.339 9.686 1.00 0.00 C ATOM 197 O CYS A 17 7.316 -9.182 10.745 1.00 0.00 O ATOM 198 CB CYS A 17 8.355 -9.584 7.819 1.00 0.00 C ATOM 199 SG CYS A 17 7.900 -7.941 7.177 1.00 0.00 S ATOM 0 H CYS A 17 6.051 -10.103 6.891 1.00 0.00 H new ATOM 0 HA CYS A 17 7.647 -11.165 9.091 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.230 -9.482 8.461 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.645 -10.221 6.983 1.00 0.00 H new ATOM 204 N LEU A 18 5.567 -8.718 9.409 1.00 0.00 N ATOM 205 CA LEU A 18 4.949 -7.795 10.355 1.00 0.00 C ATOM 206 C LEU A 18 5.835 -6.575 10.584 1.00 0.00 C ATOM 207 O LEU A 18 6.034 -6.143 11.719 1.00 0.00 O ATOM 208 CB LEU A 18 4.681 -8.502 11.685 1.00 0.00 C ATOM 209 CG LEU A 18 3.838 -9.775 11.611 1.00 0.00 C ATOM 210 CD1 LEU A 18 3.945 -10.563 12.907 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.385 -9.436 11.310 1.00 0.00 C ATOM 0 H LEU A 18 5.051 -8.837 8.537 1.00 0.00 H new ATOM 0 HA LEU A 18 4.003 -7.459 9.932 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.639 -8.751 12.141 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.183 -7.799 12.353 1.00 0.00 H new ATOM 0 HG LEU A 18 4.222 -10.395 10.800 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.338 -11.466 12.835 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.985 -10.838 13.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.588 -9.951 13.735 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.800 -10.354 11.261 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.990 -8.796 12.099 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.323 -8.915 10.355 1.00 0.00 H new ATOM 223 N VAL A 19 6.365 -6.023 9.497 1.00 0.00 N ATOM 224 CA VAL A 19 7.228 -4.850 9.578 1.00 0.00 C ATOM 225 C VAL A 19 6.476 -3.586 9.178 1.00 0.00 C ATOM 226 O VAL A 19 5.493 -3.645 8.439 1.00 0.00 O ATOM 227 CB VAL A 19 8.468 -5.003 8.678 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.089 -4.847 7.214 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.538 -3.995 9.071 1.00 0.00 C ATOM 0 H VAL A 19 6.212 -6.369 8.550 1.00 0.00 H new ATOM 0 HA VAL A 19 7.550 -4.765 10.616 1.00 0.00 H new ATOM 0 HB VAL A 19 8.875 -6.004 8.817 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.979 -4.958 6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.360 -5.611 6.943 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.656 -3.860 7.053 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.407 -4.117 8.425 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.144 -2.985 8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.830 -4.160 10.108 1.00 0.00 H new ATOM 239 N GLN A 20 6.945 -2.444 9.671 1.00 0.00 N ATOM 240 CA GLN A 20 6.316 -1.165 9.364 1.00 0.00 C ATOM 241 C GLN A 20 6.863 -0.587 8.063 1.00 0.00 C ATOM 242 O GLN A 20 8.039 -0.236 7.974 1.00 0.00 O ATOM 243 CB GLN A 20 6.539 -0.175 10.509 1.00 0.00 C ATOM 244 CG GLN A 20 5.642 1.050 10.437 1.00 0.00 C ATOM 245 CD GLN A 20 5.354 1.642 11.803 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.147 2.419 12.335 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.213 1.278 12.377 1.00 0.00 N ATOM 0 H GLN A 20 7.758 -2.379 10.284 1.00 0.00 H new ATOM 0 HA GLN A 20 5.246 -1.335 9.243 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.369 -0.685 11.457 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.580 0.147 10.503 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.115 1.806 9.810 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.702 0.780 9.956 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.585 0.631 11.899 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.964 1.645 13.296 1.00 0.00 H new ATOM 256 N ASN A 21 6.002 -0.492 7.055 1.00 0.00 N ATOM 257 CA ASN A 21 6.399 0.042 5.758 1.00 0.00 C ATOM 258 C ASN A 21 5.597 1.295 5.416 1.00 0.00 C ATOM 259 O ASN A 21 4.461 1.458 5.860 1.00 0.00 O ATOM 260 CB ASN A 21 6.207 -1.013 4.667 1.00 0.00 C ATOM 261 CG ASN A 21 6.739 -2.373 5.078 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.950 -2.594 5.110 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.834 -3.291 5.394 1.00 0.00 N ATOM 0 H ASN A 21 5.025 -0.778 7.112 1.00 0.00 H new ATOM 0 HA ASN A 21 7.454 0.311 5.812 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.147 -1.097 4.429 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.712 -0.688 3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.132 -4.224 5.678 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.841 -3.063 5.353 1.00 0.00 H new ATOM 270 N LYS A 22 6.197 2.177 4.624 1.00 0.00 N ATOM 271 CA LYS A 22 5.540 3.414 4.220 1.00 0.00 C ATOM 272 C LYS A 22 4.393 3.131 3.256 1.00 0.00 C ATOM 273 O LYS A 22 4.394 2.141 2.525 1.00 0.00 O ATOM 274 CB LYS A 22 6.549 4.361 3.566 1.00 0.00 C ATOM 275 CG LYS A 22 7.591 4.901 4.530 1.00 0.00 C ATOM 276 CD LYS A 22 8.895 5.222 3.819 1.00 0.00 C ATOM 277 CE LYS A 22 9.767 6.153 4.648 1.00 0.00 C ATOM 278 NZ LYS A 22 11.114 6.338 4.041 1.00 0.00 N ATOM 0 H LYS A 22 7.138 2.058 4.249 1.00 0.00 H new ATOM 0 HA LYS A 22 5.132 3.888 5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.054 3.836 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.012 5.198 3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.209 5.800 5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.775 4.169 5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.437 4.298 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.681 5.684 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.276 7.121 4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.875 5.749 5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.678 6.979 4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.593 5.418 3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.013 6.747 3.090 1.00 0.00 H new ATOM 292 N PRO A 23 3.389 4.021 3.251 1.00 0.00 N ATOM 293 CA PRO A 23 2.218 3.889 2.380 1.00 0.00 C ATOM 294 C PRO A 23 2.559 4.119 0.912 1.00 0.00 C ATOM 295 O PRO A 23 1.712 3.950 0.035 1.00 0.00 O ATOM 296 CB PRO A 23 1.274 4.982 2.887 1.00 0.00 C ATOM 297 CG PRO A 23 2.168 5.995 3.514 1.00 0.00 C ATOM 298 CD PRO A 23 3.321 5.225 4.096 1.00 0.00 C ATOM 0 HA PRO A 23 1.792 2.887 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.696 5.415 2.071 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.559 4.585 3.608 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.515 6.719 2.777 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.642 6.554 4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.248 5.797 4.055 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.148 4.972 5.142 1.00 0.00 H new ATOM 306 N GLU A 24 3.804 4.505 0.651 1.00 0.00 N ATOM 307 CA GLU A 24 4.256 4.758 -0.712 1.00 0.00 C ATOM 308 C GLU A 24 4.793 3.482 -1.353 1.00 0.00 C ATOM 309 O GLU A 24 4.569 3.227 -2.535 1.00 0.00 O ATOM 310 CB GLU A 24 5.337 5.841 -0.722 1.00 0.00 C ATOM 311 CG GLU A 24 4.880 7.162 -0.125 1.00 0.00 C ATOM 312 CD GLU A 24 5.922 8.255 -0.262 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.128 7.933 -0.222 1.00 0.00 O ATOM 314 OE2 GLU A 24 5.532 9.432 -0.409 1.00 0.00 O ATOM 0 H GLU A 24 4.517 4.649 1.366 1.00 0.00 H new ATOM 0 HA GLU A 24 3.401 5.103 -1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.204 5.482 -0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.662 6.009 -1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.960 7.479 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.646 7.018 0.930 1.00 0.00 H new ATOM 321 N ALA A 25 5.505 2.684 -0.563 1.00 0.00 N ATOM 322 CA ALA A 25 6.073 1.434 -1.051 1.00 0.00 C ATOM 323 C ALA A 25 4.977 0.441 -1.422 1.00 0.00 C ATOM 324 O ALA A 25 4.185 0.032 -0.573 1.00 0.00 O ATOM 325 CB ALA A 25 7.002 0.833 -0.007 1.00 0.00 C ATOM 0 H ALA A 25 5.702 2.882 0.418 1.00 0.00 H new ATOM 0 HA ALA A 25 6.649 1.652 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.419 -0.100 -0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.811 1.532 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.443 0.636 0.908 1.00 0.00 H new ATOM 331 N ILE A 26 4.939 0.057 -2.693 1.00 0.00 N ATOM 332 CA ILE A 26 3.940 -0.890 -3.175 1.00 0.00 C ATOM 333 C ILE A 26 4.119 -2.257 -2.523 1.00 0.00 C ATOM 334 O ILE A 26 3.150 -2.985 -2.307 1.00 0.00 O ATOM 335 CB ILE A 26 4.008 -1.050 -4.705 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.280 -1.800 -5.105 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.954 0.311 -5.383 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.542 -0.982 -4.938 1.00 0.00 C ATOM 0 H ILE A 26 5.588 0.386 -3.408 1.00 0.00 H new ATOM 0 HA ILE A 26 2.965 -0.486 -2.904 1.00 0.00 H new ATOM 0 HB ILE A 26 3.147 -1.632 -5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.362 -2.706 -4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.195 -2.114 -6.145 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.003 0.181 -6.464 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.022 0.812 -5.120 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.798 0.916 -5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.404 -1.577 -5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.482 -0.089 -5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.651 -0.690 -3.893 1.00 0.00 H new ATOM 350 N LYS A 27 5.364 -2.599 -2.211 1.00 0.00 N ATOM 351 CA LYS A 27 5.672 -3.877 -1.581 1.00 0.00 C ATOM 352 C LYS A 27 6.484 -3.674 -0.306 1.00 0.00 C ATOM 353 O LYS A 27 6.908 -2.559 0.001 1.00 0.00 O ATOM 354 CB LYS A 27 6.442 -4.776 -2.552 1.00 0.00 C ATOM 355 CG LYS A 27 7.808 -4.231 -2.930 1.00 0.00 C ATOM 356 CD LYS A 27 8.747 -5.340 -3.373 1.00 0.00 C ATOM 357 CE LYS A 27 10.171 -4.832 -3.541 1.00 0.00 C ATOM 358 NZ LYS A 27 10.291 -3.885 -4.684 1.00 0.00 N ATOM 0 H LYS A 27 6.177 -2.008 -2.384 1.00 0.00 H new ATOM 0 HA LYS A 27 4.731 -4.360 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.565 -5.761 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.850 -4.910 -3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.700 -3.502 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.240 -3.706 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.731 -6.146 -2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.396 -5.760 -4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.490 -4.337 -2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.842 -5.677 -3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.276 -3.562 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.011 -4.365 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.670 -3.066 -4.523 1.00 0.00 H new ATOM 372 N CYS A 28 6.700 -4.758 0.431 1.00 0.00 N ATOM 373 CA CYS A 28 7.463 -4.699 1.672 1.00 0.00 C ATOM 374 C CYS A 28 8.956 -4.557 1.387 1.00 0.00 C ATOM 375 O CYS A 28 9.392 -4.661 0.241 1.00 0.00 O ATOM 376 CB CYS A 28 7.210 -5.954 2.511 1.00 0.00 C ATOM 377 SG CYS A 28 7.538 -5.737 4.290 1.00 0.00 S ATOM 0 H CYS A 28 6.357 -5.688 0.190 1.00 0.00 H new ATOM 0 HA CYS A 28 7.133 -3.823 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.173 -6.264 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.835 -6.763 2.133 1.00 0.00 H new ATOM 382 N VAL A 29 9.734 -4.321 2.439 1.00 0.00 N ATOM 383 CA VAL A 29 11.177 -4.166 2.302 1.00 0.00 C ATOM 384 C VAL A 29 11.917 -5.340 2.934 1.00 0.00 C ATOM 385 O VAL A 29 12.953 -5.776 2.431 1.00 0.00 O ATOM 386 CB VAL A 29 11.665 -2.857 2.951 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.326 -2.836 4.433 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.161 -2.681 2.735 1.00 0.00 C ATOM 0 H VAL A 29 9.389 -4.233 3.395 1.00 0.00 H new ATOM 0 HA VAL A 29 11.393 -4.136 1.234 1.00 0.00 H new ATOM 0 HB VAL A 29 11.151 -2.022 2.474 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.679 -1.904 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.246 -2.912 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.810 -3.678 4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.489 -1.751 3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.694 -3.519 3.184 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.373 -2.647 1.666 1.00 0.00 H new ATOM 398 N ALA A 30 11.379 -5.847 4.038 1.00 0.00 N ATOM 399 CA ALA A 30 11.987 -6.972 4.737 1.00 0.00 C ATOM 400 C ALA A 30 11.706 -8.285 4.013 1.00 0.00 C ATOM 401 O ALA A 30 12.625 -8.956 3.543 1.00 0.00 O ATOM 402 CB ALA A 30 11.482 -7.039 6.170 1.00 0.00 C ATOM 0 H ALA A 30 10.523 -5.496 4.468 1.00 0.00 H new ATOM 0 HA ALA A 30 13.066 -6.818 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.945 -7.884 6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.740 -6.116 6.690 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.399 -7.165 6.169 1.00 0.00 H new ATOM 408 N CYS A 31 10.430 -8.647 3.929 1.00 0.00 N ATOM 409 CA CYS A 31 10.026 -9.880 3.264 1.00 0.00 C ATOM 410 C CYS A 31 9.822 -9.650 1.769 1.00 0.00 C ATOM 411 O CYS A 31 9.839 -10.593 0.979 1.00 0.00 O ATOM 412 CB CYS A 31 8.739 -10.423 3.888 1.00 0.00 C ATOM 413 SG CYS A 31 7.286 -9.351 3.646 1.00 0.00 S ATOM 0 H CYS A 31 9.657 -8.103 4.314 1.00 0.00 H new ATOM 0 HA CYS A 31 10.823 -10.612 3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.528 -11.404 3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.898 -10.566 4.957 1.00 0.00 H new ATOM 418 N GLU A 32 9.630 -8.390 1.390 1.00 0.00 N ATOM 419 CA GLU A 32 9.422 -8.037 -0.009 1.00 0.00 C ATOM 420 C GLU A 32 8.134 -8.659 -0.541 1.00 0.00 C ATOM 421 O GLU A 32 8.085 -9.143 -1.673 1.00 0.00 O ATOM 422 CB GLU A 32 10.611 -8.497 -0.856 1.00 0.00 C ATOM 423 CG GLU A 32 11.928 -7.855 -0.455 1.00 0.00 C ATOM 424 CD GLU A 32 13.087 -8.313 -1.320 1.00 0.00 C ATOM 425 OE1 GLU A 32 13.179 -9.528 -1.595 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.902 -7.456 -1.721 1.00 0.00 O ATOM 0 H GLU A 32 9.614 -7.598 2.032 1.00 0.00 H new ATOM 0 HA GLU A 32 9.336 -6.952 -0.075 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.705 -9.580 -0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.410 -8.270 -1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.835 -6.771 -0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.141 -8.092 0.587 1.00 0.00 H new ATOM 433 N THR A 33 7.091 -8.641 0.283 1.00 0.00 N ATOM 434 CA THR A 33 5.803 -9.203 -0.103 1.00 0.00 C ATOM 435 C THR A 33 4.890 -8.134 -0.693 1.00 0.00 C ATOM 436 O THR A 33 4.848 -6.995 -0.229 1.00 0.00 O ATOM 437 CB THR A 33 5.095 -9.861 1.097 1.00 0.00 C ATOM 438 OG1 THR A 33 3.972 -10.626 0.645 1.00 0.00 O ATOM 439 CG2 THR A 33 4.630 -8.809 2.094 1.00 0.00 C ATOM 0 H THR A 33 7.113 -8.243 1.222 1.00 0.00 H new ATOM 0 HA THR A 33 6.004 -9.962 -0.859 1.00 0.00 H new ATOM 0 HB THR A 33 5.807 -10.521 1.593 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.529 -11.042 1.414 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.133 -9.297 2.933 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.490 -8.248 2.459 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.933 -8.128 1.606 1.00 0.00 H new ATOM 447 N PRO A 34 4.141 -8.507 -1.741 1.00 0.00 N ATOM 448 CA PRO A 34 3.214 -7.594 -2.416 1.00 0.00 C ATOM 449 C PRO A 34 2.007 -7.249 -1.551 1.00 0.00 C ATOM 450 O PRO A 34 1.307 -8.135 -1.061 1.00 0.00 O ATOM 451 CB PRO A 34 2.777 -8.383 -3.653 1.00 0.00 C ATOM 452 CG PRO A 34 2.957 -9.812 -3.273 1.00 0.00 C ATOM 453 CD PRO A 34 4.140 -9.849 -2.347 1.00 0.00 C ATOM 0 HA PRO A 34 3.681 -6.637 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.740 -8.170 -3.913 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.383 -8.125 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.065 -10.200 -2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.131 -10.431 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.036 -10.630 -1.594 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.066 -10.047 -2.886 1.00 0.00 H new ATOM 461 N LYS A 35 1.768 -5.955 -1.367 1.00 0.00 N ATOM 462 CA LYS A 35 0.644 -5.491 -0.562 1.00 0.00 C ATOM 463 C LYS A 35 -0.667 -6.089 -1.062 1.00 0.00 C ATOM 464 O LYS A 35 -0.905 -6.206 -2.264 1.00 0.00 O ATOM 465 CB LYS A 35 0.564 -3.963 -0.593 1.00 0.00 C ATOM 466 CG LYS A 35 -0.143 -3.366 0.611 1.00 0.00 C ATOM 467 CD LYS A 35 -0.052 -1.849 0.617 1.00 0.00 C ATOM 468 CE LYS A 35 -0.920 -1.243 1.709 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.345 -1.136 1.290 1.00 0.00 N ATOM 0 H LYS A 35 2.338 -5.208 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 35 0.805 -5.820 0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.574 -3.556 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.044 -3.653 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.190 -3.668 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.298 -3.761 1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.985 -1.546 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.362 -1.461 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.851 -1.854 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.542 -0.254 1.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.903 -0.718 2.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.414 -0.532 0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.714 -2.083 1.069 1.00 0.00 H new ATOM 483 N PRO A 36 -1.540 -6.475 -0.120 1.00 0.00 N ATOM 484 CA PRO A 36 -2.842 -7.066 -0.442 1.00 0.00 C ATOM 485 C PRO A 36 -3.803 -6.052 -1.054 1.00 0.00 C ATOM 486 O PRO A 36 -3.473 -4.875 -1.193 1.00 0.00 O ATOM 487 CB PRO A 36 -3.362 -7.541 0.917 1.00 0.00 C ATOM 488 CG PRO A 36 -2.677 -6.668 1.911 1.00 0.00 C ATOM 489 CD PRO A 36 -1.322 -6.365 1.332 1.00 0.00 C ATOM 0 HA PRO A 36 -2.757 -7.861 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.445 -7.442 0.983 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.128 -8.592 1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.243 -5.752 2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.586 -7.170 2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.978 -5.369 1.613 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.569 -7.072 1.680 1.00 0.00 H new ATOM 497 N GLY A 37 -4.994 -6.517 -1.419 1.00 0.00 N ATOM 498 CA GLY A 37 -5.984 -5.637 -2.012 1.00 0.00 C ATOM 499 C GLY A 37 -5.649 -5.269 -3.444 1.00 0.00 C ATOM 500 O GLY A 37 -4.971 -4.273 -3.695 1.00 0.00 O ATOM 0 H GLY A 37 -5.291 -7.487 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.960 -6.122 -1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.062 -4.728 -1.415 1.00 0.00 H new ATOM 504 N THR A 38 -6.124 -6.077 -4.388 1.00 0.00 N ATOM 505 CA THR A 38 -5.869 -5.833 -5.802 1.00 0.00 C ATOM 506 C THR A 38 -6.486 -4.514 -6.252 1.00 0.00 C ATOM 507 O THR A 38 -5.857 -3.737 -6.972 1.00 0.00 O ATOM 508 CB THR A 38 -6.423 -6.972 -6.677 1.00 0.00 C ATOM 509 OG1 THR A 38 -6.138 -6.713 -8.057 1.00 0.00 O ATOM 510 CG2 THR A 38 -7.925 -7.121 -6.484 1.00 0.00 C ATOM 0 H THR A 38 -6.687 -6.906 -4.198 1.00 0.00 H new ATOM 0 HA THR A 38 -4.787 -5.785 -5.925 1.00 0.00 H new ATOM 0 HB THR A 38 -5.939 -7.901 -6.374 1.00 0.00 H new ATOM 0 HG1 THR A 38 -6.492 -7.443 -8.607 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.294 -7.932 -7.112 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.137 -7.347 -5.439 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.422 -6.191 -6.762 1.00 0.00 H new ATOM 518 N CYS A 39 -7.719 -4.267 -5.824 1.00 0.00 N ATOM 519 CA CYS A 39 -8.422 -3.041 -6.185 1.00 0.00 C ATOM 520 C CYS A 39 -8.082 -1.914 -5.214 1.00 0.00 C ATOM 521 O CYS A 39 -7.827 -2.153 -4.034 1.00 0.00 O ATOM 522 CB CYS A 39 -9.933 -3.280 -6.199 1.00 0.00 C ATOM 523 SG CYS A 39 -10.661 -3.500 -4.559 1.00 0.00 S ATOM 0 H CYS A 39 -8.252 -4.899 -5.227 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.099 -2.746 -7.183 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -10.419 -2.437 -6.690 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.145 -4.164 -6.800 1.00 0.00 H new ATOM 0 HG CYS A 39 -9.782 -3.197 -3.650 1.00 0.00 H new ATOM 529 N VAL A 40 -8.080 -0.685 -5.720 1.00 0.00 N ATOM 530 CA VAL A 40 -7.771 0.479 -4.898 1.00 0.00 C ATOM 531 C VAL A 40 -9.044 1.141 -4.382 1.00 0.00 C ATOM 532 O VAL A 40 -9.894 1.571 -5.163 1.00 0.00 O ATOM 533 CB VAL A 40 -6.947 1.517 -5.682 1.00 0.00 C ATOM 534 CG1 VAL A 40 -5.601 0.936 -6.086 1.00 0.00 C ATOM 535 CG2 VAL A 40 -7.718 1.997 -6.903 1.00 0.00 C ATOM 0 H VAL A 40 -8.289 -0.470 -6.695 1.00 0.00 H new ATOM 0 HA VAL A 40 -7.182 0.122 -4.053 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.766 2.375 -5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.033 1.684 -6.639 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.047 0.647 -5.193 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.757 0.060 -6.716 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.121 2.730 -7.445 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.932 1.150 -7.554 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -8.654 2.456 -6.585 1.00 0.00 H new ATOM 545 N LYS A 41 -9.169 1.222 -3.062 1.00 0.00 N ATOM 546 CA LYS A 41 -10.338 1.833 -2.440 1.00 0.00 C ATOM 547 C LYS A 41 -10.592 3.225 -3.010 1.00 0.00 C ATOM 548 O LYS A 41 -11.730 3.584 -3.312 1.00 0.00 O ATOM 549 CB LYS A 41 -10.148 1.919 -0.924 1.00 0.00 C ATOM 550 CG LYS A 41 -9.031 2.858 -0.503 1.00 0.00 C ATOM 551 CD LYS A 41 -8.534 2.542 0.898 1.00 0.00 C ATOM 552 CE LYS A 41 -9.452 3.127 1.960 1.00 0.00 C ATOM 553 NZ LYS A 41 -9.383 4.614 1.995 1.00 0.00 N ATOM 0 H LYS A 41 -8.475 0.872 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.203 1.207 -2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.081 2.250 -0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.939 0.922 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.204 2.781 -1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.387 3.888 -0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.469 1.462 1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.527 2.940 1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -10.478 2.816 1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.178 2.728 2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.750 4.957 2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.395 4.918 1.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.956 5.006 1.221 1.00 0.00 H new ATOM 567 N ARG A 42 -9.525 4.004 -3.156 1.00 0.00 N ATOM 568 CA ARG A 42 -9.633 5.356 -3.691 1.00 0.00 C ATOM 569 C ARG A 42 -10.736 5.438 -4.742 1.00 0.00 C ATOM 570 O ARG A 42 -11.436 6.446 -4.844 1.00 0.00 O ATOM 571 CB ARG A 42 -8.300 5.795 -4.299 1.00 0.00 C ATOM 572 CG ARG A 42 -7.264 6.205 -3.265 1.00 0.00 C ATOM 573 CD ARG A 42 -6.078 6.904 -3.912 1.00 0.00 C ATOM 574 NE ARG A 42 -5.055 7.264 -2.934 1.00 0.00 N ATOM 575 CZ ARG A 42 -5.074 8.391 -2.231 1.00 0.00 C ATOM 576 NH1 ARG A 42 -6.059 9.263 -2.398 1.00 0.00 N ATOM 577 NH2 ARG A 42 -4.107 8.648 -1.360 1.00 0.00 N ATOM 0 H ARG A 42 -8.576 3.722 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.887 6.026 -2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.898 4.979 -4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.477 6.631 -4.975 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.723 6.868 -2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -6.918 5.323 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.642 6.252 -4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.422 7.803 -4.424 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.283 6.614 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.804 9.069 -3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.072 10.128 -1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.347 7.980 -1.229 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.123 9.514 -0.821 1.00 0.00 H new ATOM 591 N ALA A 43 -10.884 4.372 -5.521 1.00 0.00 N ATOM 592 CA ALA A 43 -11.903 4.323 -6.563 1.00 0.00 C ATOM 593 C ALA A 43 -13.188 5.005 -6.107 1.00 0.00 C ATOM 594 O ALA A 43 -13.716 5.880 -6.794 1.00 0.00 O ATOM 595 CB ALA A 43 -12.181 2.881 -6.962 1.00 0.00 C ATOM 0 H ALA A 43 -10.312 3.531 -5.451 1.00 0.00 H new ATOM 0 HA ALA A 43 -11.525 4.862 -7.432 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.944 2.859 -7.741 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.265 2.425 -7.338 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -12.533 2.325 -6.093 1.00 0.00 H new ATOM 601 N LEU A 44 -13.688 4.599 -4.945 1.00 0.00 N ATOM 602 CA LEU A 44 -14.913 5.171 -4.397 1.00 0.00 C ATOM 603 C LEU A 44 -14.755 6.669 -4.159 1.00 0.00 C ATOM 604 O LEU A 44 -13.655 7.213 -4.258 1.00 0.00 O ATOM 605 CB LEU A 44 -15.284 4.471 -3.088 1.00 0.00 C ATOM 606 CG LEU A 44 -14.307 4.658 -1.927 1.00 0.00 C ATOM 607 CD1 LEU A 44 -14.636 5.924 -1.151 1.00 0.00 C ATOM 608 CD2 LEU A 44 -14.334 3.445 -1.008 1.00 0.00 C ATOM 0 H LEU A 44 -13.264 3.876 -4.364 1.00 0.00 H new ATOM 0 HA LEU A 44 -15.712 5.020 -5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -16.264 4.829 -2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -15.383 3.404 -3.285 1.00 0.00 H new ATOM 0 HG LEU A 44 -13.301 4.758 -2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -13.930 6.040 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -14.566 6.786 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -15.648 5.854 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -13.633 3.595 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -15.339 3.314 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -14.049 2.556 -1.571 1.00 0.00 H new ATOM 620 N THR A 45 -15.863 7.333 -3.844 1.00 0.00 N ATOM 621 CA THR A 45 -15.849 8.768 -3.591 1.00 0.00 C ATOM 622 C THR A 45 -15.543 9.065 -2.127 1.00 0.00 C ATOM 623 O THR A 45 -16.162 8.499 -1.226 1.00 0.00 O ATOM 624 CB THR A 45 -17.194 9.418 -3.965 1.00 0.00 C ATOM 625 OG1 THR A 45 -17.526 9.111 -5.323 1.00 0.00 O ATOM 626 CG2 THR A 45 -17.136 10.927 -3.780 1.00 0.00 C ATOM 0 H THR A 45 -16.782 6.899 -3.758 1.00 0.00 H new ATOM 0 HA THR A 45 -15.063 9.192 -4.217 1.00 0.00 H new ATOM 0 HB THR A 45 -17.962 9.016 -3.304 1.00 0.00 H new ATOM 0 HG1 THR A 45 -18.383 9.527 -5.552 1.00 0.00 H new ATOM 0 HG21 THR A 45 -18.097 11.364 -4.050 1.00 0.00 H new ATOM 0 HG22 THR A 45 -16.913 11.158 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 45 -16.356 11.342 -4.419 1.00 0.00 H new ATOM 634 N LEU A 46 -14.585 9.956 -1.897 1.00 0.00 N ATOM 635 CA LEU A 46 -14.197 10.330 -0.542 1.00 0.00 C ATOM 636 C LEU A 46 -15.370 10.955 0.208 1.00 0.00 C ATOM 637 O LEU A 46 -16.374 11.337 -0.395 1.00 0.00 O ATOM 638 CB LEU A 46 -13.021 11.308 -0.578 1.00 0.00 C ATOM 639 CG LEU A 46 -12.051 11.235 0.602 1.00 0.00 C ATOM 640 CD1 LEU A 46 -10.931 10.248 0.311 1.00 0.00 C ATOM 641 CD2 LEU A 46 -11.484 12.612 0.913 1.00 0.00 C ATOM 0 H LEU A 46 -14.063 10.433 -2.632 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.893 9.425 -0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -12.459 11.135 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.419 12.321 -0.633 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.599 10.884 1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.250 10.209 1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.354 9.258 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.385 10.568 -0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.796 12.540 1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.952 12.992 0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -12.298 13.292 1.166 1.00 0.00 H new ATOM 653 N THR A 47 -15.236 11.058 1.526 1.00 0.00 N ATOM 654 CA THR A 47 -16.283 11.637 2.358 1.00 0.00 C ATOM 655 C THR A 47 -16.475 13.117 2.049 1.00 0.00 C ATOM 656 O THR A 47 -15.686 13.681 1.292 1.00 0.00 O ATOM 657 CB THR A 47 -15.964 11.474 3.857 1.00 0.00 C ATOM 658 OG1 THR A 47 -17.070 11.928 4.645 1.00 0.00 O ATOM 659 CG2 THR A 47 -14.714 12.255 4.232 1.00 0.00 C ATOM 0 H THR A 47 -14.412 10.748 2.041 1.00 0.00 H new ATOM 0 HA THR A 47 -17.203 11.099 2.129 1.00 0.00 H new ATOM 0 HB THR A 47 -15.786 10.417 4.055 1.00 0.00 H new ATOM 0 HG1 THR A 47 -16.860 11.820 5.596 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.509 12.125 5.295 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.868 11.888 3.651 1.00 0.00 H new ATOM 0 HG23 THR A 47 -14.868 13.313 4.019 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.838 -7.786 5.201 1.00 0.00 ZN