USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 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 Set 1.1: A 11 THR OG1 : rot -130:sc= -0.303 USER MOD Set 1.2: A 20 GLN : amide:sc= -0.622 K(o=-0.93,f=-2.3) 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= -0.0744 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.95! C(o=-4!,f=-6.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.0289) USER MOD Single : A 33 THR OG1 : rot -69:sc= -0.94 USER MOD Single : A 35 LYS NZ :NH3+ -112:sc= 1.05 (180deg=-0.013) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 180:sc= -0.271 USER MOD Single : A 41 LYS NZ :NH3+ -150:sc= -0.697 (180deg=-2.17!) 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 -22.229 3.083 19.173 1.00 0.00 N ATOM 2 CA GLY A 1 -21.355 2.372 18.259 1.00 0.00 C ATOM 3 C GLY A 1 -21.757 2.558 16.809 1.00 0.00 C ATOM 4 O GLY A 1 -22.463 1.724 16.242 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.912 2.924 20.151 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.199 4.101 18.961 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.203 2.735 19.064 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.331 2.719 18.396 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.367 1.310 18.503 1.00 0.00 H new ATOM 8 N SER A 2 -21.307 3.655 16.208 1.00 0.00 N ATOM 9 CA SER A 2 -21.629 3.950 14.817 1.00 0.00 C ATOM 10 C SER A 2 -20.510 3.487 13.890 1.00 0.00 C ATOM 11 O SER A 2 -19.343 3.442 14.281 1.00 0.00 O ATOM 12 CB SER A 2 -21.869 5.450 14.634 1.00 0.00 C ATOM 13 OG SER A 2 -23.081 5.851 15.249 1.00 0.00 O ATOM 0 H SER A 2 -20.719 4.354 16.662 1.00 0.00 H new ATOM 0 HA SER A 2 -22.539 3.409 14.558 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.038 6.010 15.063 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.900 5.690 13.571 1.00 0.00 H new ATOM 0 HG SER A 2 -23.211 6.814 15.120 1.00 0.00 H new ATOM 19 N SER A 3 -20.874 3.142 12.659 1.00 0.00 N ATOM 20 CA SER A 3 -19.902 2.677 11.676 1.00 0.00 C ATOM 21 C SER A 3 -18.816 3.725 11.449 1.00 0.00 C ATOM 22 O SER A 3 -17.625 3.434 11.553 1.00 0.00 O ATOM 23 CB SER A 3 -20.598 2.353 10.353 1.00 0.00 C ATOM 24 OG SER A 3 -19.655 2.010 9.351 1.00 0.00 O ATOM 0 H SER A 3 -21.835 3.176 12.319 1.00 0.00 H new ATOM 0 HA SER A 3 -19.435 1.772 12.063 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.296 1.528 10.498 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.184 3.212 10.027 1.00 0.00 H new ATOM 0 HG SER A 3 -20.125 1.806 8.516 1.00 0.00 H new ATOM 30 N GLY A 4 -19.237 4.947 11.137 1.00 0.00 N ATOM 31 CA GLY A 4 -18.290 6.020 10.899 1.00 0.00 C ATOM 32 C GLY A 4 -17.231 6.109 11.980 1.00 0.00 C ATOM 33 O GLY A 4 -17.501 5.826 13.148 1.00 0.00 O ATOM 0 H GLY A 4 -20.217 5.213 11.045 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.807 5.867 9.934 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.826 6.967 10.841 1.00 0.00 H new ATOM 37 N SER A 5 -16.022 6.501 11.592 1.00 0.00 N ATOM 38 CA SER A 5 -14.917 6.621 12.536 1.00 0.00 C ATOM 39 C SER A 5 -13.843 7.562 11.999 1.00 0.00 C ATOM 40 O SER A 5 -13.840 7.909 10.818 1.00 0.00 O ATOM 41 CB SER A 5 -14.310 5.246 12.820 1.00 0.00 C ATOM 42 OG SER A 5 -13.349 5.317 13.859 1.00 0.00 O ATOM 0 H SER A 5 -15.783 6.741 10.630 1.00 0.00 H new ATOM 0 HA SER A 5 -15.308 7.037 13.464 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.099 4.547 13.097 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.843 4.857 11.915 1.00 0.00 H new ATOM 0 HG SER A 5 -12.977 4.425 14.022 1.00 0.00 H new ATOM 48 N SER A 6 -12.932 7.972 12.876 1.00 0.00 N ATOM 49 CA SER A 6 -11.855 8.877 12.492 1.00 0.00 C ATOM 50 C SER A 6 -10.499 8.314 12.908 1.00 0.00 C ATOM 51 O SER A 6 -10.397 7.564 13.878 1.00 0.00 O ATOM 52 CB SER A 6 -12.065 10.253 13.127 1.00 0.00 C ATOM 53 OG SER A 6 -11.075 11.170 12.696 1.00 0.00 O ATOM 0 H SER A 6 -12.918 7.692 13.857 1.00 0.00 H new ATOM 0 HA SER A 6 -11.870 8.980 11.407 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.053 10.631 12.865 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.035 10.164 14.213 1.00 0.00 H new ATOM 0 HG SER A 6 -11.232 12.042 13.115 1.00 0.00 H new ATOM 59 N GLY A 7 -9.459 8.683 12.167 1.00 0.00 N ATOM 60 CA GLY A 7 -8.123 8.206 12.473 1.00 0.00 C ATOM 61 C GLY A 7 -7.626 7.187 11.467 1.00 0.00 C ATOM 62 O GLY A 7 -8.114 6.057 11.425 1.00 0.00 O ATOM 0 H GLY A 7 -9.518 9.304 11.360 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.436 9.052 12.499 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.118 7.761 13.468 1.00 0.00 H new ATOM 66 N VAL A 8 -6.654 7.586 10.654 1.00 0.00 N ATOM 67 CA VAL A 8 -6.091 6.699 9.643 1.00 0.00 C ATOM 68 C VAL A 8 -4.583 6.553 9.818 1.00 0.00 C ATOM 69 O VAL A 8 -3.859 7.545 9.899 1.00 0.00 O ATOM 70 CB VAL A 8 -6.384 7.212 8.220 1.00 0.00 C ATOM 71 CG1 VAL A 8 -7.869 7.104 7.909 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.901 8.645 8.061 1.00 0.00 C ATOM 0 H VAL A 8 -6.240 8.518 10.675 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.565 5.727 9.776 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.842 6.589 7.509 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.057 7.471 6.900 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.181 6.062 7.980 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.435 7.702 8.624 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.116 8.991 7.050 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.414 9.284 8.780 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.826 8.689 8.239 1.00 0.00 H new ATOM 82 N ILE A 9 -4.118 5.310 9.874 1.00 0.00 N ATOM 83 CA ILE A 9 -2.696 5.034 10.038 1.00 0.00 C ATOM 84 C ILE A 9 -1.995 4.937 8.687 1.00 0.00 C ATOM 85 O ILE A 9 -2.217 3.995 7.927 1.00 0.00 O ATOM 86 CB ILE A 9 -2.462 3.728 10.819 1.00 0.00 C ATOM 87 CG1 ILE A 9 -3.114 3.811 12.201 1.00 0.00 C ATOM 88 CG2 ILE A 9 -0.972 3.446 10.946 1.00 0.00 C ATOM 89 CD1 ILE A 9 -3.302 2.463 12.862 1.00 0.00 C ATOM 0 H ILE A 9 -4.705 4.478 9.808 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.277 5.866 10.604 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.922 2.906 10.270 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.501 4.441 12.846 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.084 4.299 12.108 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.823 2.520 11.501 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.534 3.349 9.953 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.490 4.268 11.476 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.769 2.598 13.838 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.940 1.837 12.238 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.332 1.981 12.988 1.00 0.00 H new ATOM 101 N GLY A 10 -1.147 5.918 8.394 1.00 0.00 N ATOM 102 CA GLY A 10 -0.425 5.924 7.135 1.00 0.00 C ATOM 103 C GLY A 10 0.270 4.606 6.859 1.00 0.00 C ATOM 104 O GLY A 10 -0.201 3.803 6.053 1.00 0.00 O ATOM 0 H GLY A 10 -0.947 6.709 9.006 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.119 6.142 6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.314 6.725 7.147 1.00 0.00 H new ATOM 108 N THR A 11 1.396 4.381 7.529 1.00 0.00 N ATOM 109 CA THR A 11 2.160 3.152 7.350 1.00 0.00 C ATOM 110 C THR A 11 1.282 1.924 7.562 1.00 0.00 C ATOM 111 O THR A 11 0.379 1.932 8.399 1.00 0.00 O ATOM 112 CB THR A 11 3.356 3.088 8.318 1.00 0.00 C ATOM 113 OG1 THR A 11 2.893 3.120 9.672 1.00 0.00 O ATOM 114 CG2 THR A 11 4.311 4.247 8.075 1.00 0.00 C ATOM 0 H THR A 11 1.799 5.034 8.201 1.00 0.00 H new ATOM 0 HA THR A 11 2.532 3.157 6.325 1.00 0.00 H new ATOM 0 HB THR A 11 3.890 2.155 8.140 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.389 3.802 10.171 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.148 4.181 8.770 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.685 4.202 7.052 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.786 5.190 8.228 1.00 0.00 H new ATOM 122 N TRP A 12 1.554 0.870 6.801 1.00 0.00 N ATOM 123 CA TRP A 12 0.788 -0.367 6.908 1.00 0.00 C ATOM 124 C TRP A 12 1.645 -1.490 7.482 1.00 0.00 C ATOM 125 O TRP A 12 2.726 -1.781 6.971 1.00 0.00 O ATOM 126 CB TRP A 12 0.245 -0.774 5.537 1.00 0.00 C ATOM 127 CG TRP A 12 1.291 -0.790 4.464 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.883 0.293 3.879 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.868 -1.946 3.847 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.792 -0.120 2.936 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.802 -1.489 2.897 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.687 -3.323 4.005 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.551 -2.361 2.111 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.430 -4.187 3.224 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.353 -3.704 2.287 1.00 0.00 C ATOM 0 H TRP A 12 2.298 0.847 6.104 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.048 -0.190 7.585 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.204 -1.765 5.612 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.549 -0.085 5.250 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.668 1.323 4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.367 0.493 2.358 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.979 -3.705 4.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.263 -1.991 1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.297 -5.253 3.338 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.919 -4.405 1.692 1.00 0.00 H new ATOM 146 N ASP A 13 1.155 -2.116 8.546 1.00 0.00 N ATOM 147 CA ASP A 13 1.876 -3.208 9.190 1.00 0.00 C ATOM 148 C ASP A 13 1.743 -4.497 8.383 1.00 0.00 C ATOM 149 O ASP A 13 0.635 -4.943 8.086 1.00 0.00 O ATOM 150 CB ASP A 13 1.354 -3.425 10.611 1.00 0.00 C ATOM 151 CG ASP A 13 1.575 -2.217 11.499 1.00 0.00 C ATOM 152 OD1 ASP A 13 2.615 -1.543 11.338 1.00 0.00 O ATOM 153 OD2 ASP A 13 0.708 -1.944 12.355 1.00 0.00 O ATOM 0 H ASP A 13 0.261 -1.886 8.981 1.00 0.00 H new ATOM 0 HA ASP A 13 2.931 -2.937 9.237 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.289 -3.654 10.573 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.851 -4.290 11.049 1.00 0.00 H new ATOM 158 N CYS A 14 2.880 -5.089 8.032 1.00 0.00 N ATOM 159 CA CYS A 14 2.891 -6.325 7.258 1.00 0.00 C ATOM 160 C CYS A 14 2.214 -7.454 8.029 1.00 0.00 C ATOM 161 O CYS A 14 1.978 -7.345 9.232 1.00 0.00 O ATOM 162 CB CYS A 14 4.328 -6.720 6.910 1.00 0.00 C ATOM 163 SG CYS A 14 4.474 -7.748 5.414 1.00 0.00 S ATOM 0 H CYS A 14 3.805 -4.733 8.271 1.00 0.00 H new ATOM 0 HA CYS A 14 2.335 -6.153 6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.920 -5.815 6.775 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.759 -7.260 7.753 1.00 0.00 H new ATOM 168 N ASP A 15 1.903 -8.538 7.326 1.00 0.00 N ATOM 169 CA ASP A 15 1.254 -9.689 7.943 1.00 0.00 C ATOM 170 C ASP A 15 2.238 -10.843 8.110 1.00 0.00 C ATOM 171 O ASP A 15 2.205 -11.562 9.110 1.00 0.00 O ATOM 172 CB ASP A 15 0.059 -10.139 7.102 1.00 0.00 C ATOM 173 CG ASP A 15 -0.693 -11.294 7.734 1.00 0.00 C ATOM 174 OD1 ASP A 15 -0.674 -11.403 8.978 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.298 -12.090 6.985 1.00 0.00 O ATOM 0 H ASP A 15 2.090 -8.644 6.329 1.00 0.00 H new ATOM 0 HA ASP A 15 0.901 -9.390 8.930 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.621 -9.299 6.964 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.406 -10.434 6.112 1.00 0.00 H new ATOM 180 N THR A 16 3.112 -11.016 7.124 1.00 0.00 N ATOM 181 CA THR A 16 4.104 -12.084 7.160 1.00 0.00 C ATOM 182 C THR A 16 5.228 -11.757 8.137 1.00 0.00 C ATOM 183 O THR A 16 5.364 -12.399 9.179 1.00 0.00 O ATOM 184 CB THR A 16 4.708 -12.337 5.766 1.00 0.00 C ATOM 185 OG1 THR A 16 3.679 -12.727 4.850 1.00 0.00 O ATOM 186 CG2 THR A 16 5.776 -13.419 5.827 1.00 0.00 C ATOM 0 H THR A 16 3.153 -10.430 6.290 1.00 0.00 H new ATOM 0 HA THR A 16 3.587 -12.984 7.493 1.00 0.00 H new ATOM 0 HB THR A 16 5.170 -11.412 5.421 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.071 -12.884 3.966 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.188 -13.580 4.831 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.572 -13.107 6.503 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.334 -14.346 6.191 1.00 0.00 H new ATOM 194 N CYS A 17 6.030 -10.755 7.794 1.00 0.00 N ATOM 195 CA CYS A 17 7.143 -10.343 8.641 1.00 0.00 C ATOM 196 C CYS A 17 6.677 -9.359 9.711 1.00 0.00 C ATOM 197 O CYS A 17 7.340 -9.175 10.732 1.00 0.00 O ATOM 198 CB CYS A 17 8.247 -9.707 7.794 1.00 0.00 C ATOM 199 SG CYS A 17 7.848 -8.037 7.184 1.00 0.00 S ATOM 0 H CYS A 17 5.930 -10.213 6.936 1.00 0.00 H new ATOM 0 HA CYS A 17 7.539 -11.230 9.136 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.161 -9.657 8.386 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.454 -10.354 6.941 1.00 0.00 H new ATOM 204 N LEU A 18 5.533 -8.729 9.469 1.00 0.00 N ATOM 205 CA LEU A 18 4.977 -7.764 10.411 1.00 0.00 C ATOM 206 C LEU A 18 5.925 -6.586 10.607 1.00 0.00 C ATOM 207 O LEU A 18 6.179 -6.160 11.734 1.00 0.00 O ATOM 208 CB LEU A 18 4.697 -8.437 11.755 1.00 0.00 C ATOM 209 CG LEU A 18 3.860 -9.716 11.705 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.241 -10.649 12.843 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.376 -9.384 11.759 1.00 0.00 C ATOM 0 H LEU A 18 4.972 -8.869 8.629 1.00 0.00 H new ATOM 0 HA LEU A 18 4.041 -7.388 9.998 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.651 -8.670 12.228 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.189 -7.719 12.399 1.00 0.00 H new ATOM 0 HG LEU A 18 4.065 -10.224 10.763 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.635 -11.553 12.791 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.295 -10.913 12.759 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.067 -10.150 13.796 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.795 -10.306 11.722 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.155 -8.853 12.685 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.113 -8.755 10.908 1.00 0.00 H new ATOM 223 N VAL A 19 6.445 -6.061 9.501 1.00 0.00 N ATOM 224 CA VAL A 19 7.363 -4.929 9.551 1.00 0.00 C ATOM 225 C VAL A 19 6.677 -3.645 9.097 1.00 0.00 C ATOM 226 O VAL A 19 5.779 -3.674 8.257 1.00 0.00 O ATOM 227 CB VAL A 19 8.604 -5.174 8.672 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.273 -4.946 7.205 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.753 -4.281 9.113 1.00 0.00 C ATOM 0 H VAL A 19 6.246 -6.402 8.560 1.00 0.00 H new ATOM 0 HA VAL A 19 7.678 -4.822 10.589 1.00 0.00 H new ATOM 0 HB VAL A 19 8.914 -6.212 8.792 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.162 -5.124 6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.483 -5.632 6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.937 -3.919 7.063 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.622 -4.467 8.481 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.457 -3.236 9.024 1.00 0.00 H new ATOM 0 HG23 VAL A 19 10.006 -4.499 10.151 1.00 0.00 H new ATOM 239 N GLN A 20 7.108 -2.521 9.659 1.00 0.00 N ATOM 240 CA GLN A 20 6.535 -1.226 9.312 1.00 0.00 C ATOM 241 C GLN A 20 7.035 -0.757 7.949 1.00 0.00 C ATOM 242 O GLN A 20 8.204 -0.938 7.611 1.00 0.00 O ATOM 243 CB GLN A 20 6.882 -0.187 10.380 1.00 0.00 C ATOM 244 CG GLN A 20 6.227 1.165 10.151 1.00 0.00 C ATOM 245 CD GLN A 20 4.870 1.276 10.817 1.00 0.00 C ATOM 246 OE1 GLN A 20 3.935 0.553 10.473 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.755 2.187 11.777 1.00 0.00 N ATOM 0 H GLN A 20 7.852 -2.481 10.356 1.00 0.00 H new ATOM 0 HA GLN A 20 5.452 -1.338 9.263 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.580 -0.567 11.356 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.964 -0.057 10.410 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.880 1.950 10.532 1.00 0.00 H new ATOM 0 HG3 GLN A 20 6.117 1.334 9.080 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.556 2.765 12.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.865 2.308 12.261 1.00 0.00 H new ATOM 256 N ASN A 21 6.142 -0.154 7.172 1.00 0.00 N ATOM 257 CA ASN A 21 6.493 0.340 5.845 1.00 0.00 C ATOM 258 C ASN A 21 5.620 1.531 5.460 1.00 0.00 C ATOM 259 O ASN A 21 4.465 1.629 5.875 1.00 0.00 O ATOM 260 CB ASN A 21 6.343 -0.774 4.807 1.00 0.00 C ATOM 261 CG ASN A 21 6.898 -2.098 5.296 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.112 -2.274 5.400 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.009 -3.036 5.598 1.00 0.00 N ATOM 0 H ASN A 21 5.170 0.005 7.438 1.00 0.00 H new ATOM 0 HA ASN A 21 7.533 0.667 5.869 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.289 -0.895 4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.856 -0.484 3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.323 -3.947 5.932 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.012 -2.846 5.496 1.00 0.00 H new ATOM 270 N LYS A 22 6.179 2.434 4.662 1.00 0.00 N ATOM 271 CA LYS A 22 5.453 3.618 4.218 1.00 0.00 C ATOM 272 C LYS A 22 4.280 3.232 3.323 1.00 0.00 C ATOM 273 O LYS A 22 4.335 2.259 2.570 1.00 0.00 O ATOM 274 CB LYS A 22 6.392 4.565 3.466 1.00 0.00 C ATOM 275 CG LYS A 22 7.237 5.435 4.379 1.00 0.00 C ATOM 276 CD LYS A 22 7.836 6.613 3.630 1.00 0.00 C ATOM 277 CE LYS A 22 8.781 7.413 4.513 1.00 0.00 C ATOM 278 NZ LYS A 22 10.178 6.904 4.433 1.00 0.00 N ATOM 0 H LYS A 22 7.134 2.368 4.309 1.00 0.00 H new ATOM 0 HA LYS A 22 5.063 4.127 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.050 3.978 2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.801 5.206 2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.625 5.800 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.036 4.836 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.374 6.252 2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.037 7.261 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.758 8.461 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.437 7.369 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.791 7.475 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.204 5.912 4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.516 6.969 3.451 1.00 0.00 H new ATOM 292 N PRO A 23 3.191 4.012 3.403 1.00 0.00 N ATOM 293 CA PRO A 23 1.985 3.772 2.606 1.00 0.00 C ATOM 294 C PRO A 23 2.202 4.061 1.125 1.00 0.00 C ATOM 295 O PRO A 23 1.275 3.960 0.322 1.00 0.00 O ATOM 296 CB PRO A 23 0.968 4.752 3.198 1.00 0.00 C ATOM 297 CG PRO A 23 1.793 5.843 3.789 1.00 0.00 C ATOM 298 CD PRO A 23 3.055 5.188 4.279 1.00 0.00 C ATOM 0 HA PRO A 23 1.669 2.730 2.649 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.295 5.136 2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.348 4.270 3.954 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.014 6.611 3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.264 6.333 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 23 3.913 5.855 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.978 4.901 5.328 1.00 0.00 H new ATOM 306 N GLU A 24 3.432 4.419 0.770 1.00 0.00 N ATOM 307 CA GLU A 24 3.769 4.722 -0.616 1.00 0.00 C ATOM 308 C GLU A 24 4.360 3.499 -1.312 1.00 0.00 C ATOM 309 O GLU A 24 4.047 3.219 -2.469 1.00 0.00 O ATOM 310 CB GLU A 24 4.760 5.886 -0.680 1.00 0.00 C ATOM 311 CG GLU A 24 5.547 5.945 -1.978 1.00 0.00 C ATOM 312 CD GLU A 24 4.716 6.448 -3.142 1.00 0.00 C ATOM 313 OE1 GLU A 24 4.010 7.464 -2.972 1.00 0.00 O ATOM 314 OE2 GLU A 24 4.772 5.826 -4.223 1.00 0.00 O ATOM 0 H GLU A 24 4.211 4.506 1.423 1.00 0.00 H new ATOM 0 HA GLU A 24 2.852 5.005 -1.132 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.217 6.822 -0.552 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.457 5.805 0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.411 6.596 -1.845 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.929 4.951 -2.212 1.00 0.00 H new ATOM 321 N ALA A 25 5.215 2.774 -0.598 1.00 0.00 N ATOM 322 CA ALA A 25 5.848 1.581 -1.146 1.00 0.00 C ATOM 323 C ALA A 25 4.806 0.594 -1.661 1.00 0.00 C ATOM 324 O ALA A 25 3.768 0.389 -1.031 1.00 0.00 O ATOM 325 CB ALA A 25 6.729 0.921 -0.095 1.00 0.00 C ATOM 0 H ALA A 25 5.485 2.992 0.361 1.00 0.00 H new ATOM 0 HA ALA A 25 6.470 1.884 -1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.195 0.031 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.503 1.620 0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.121 0.638 0.764 1.00 0.00 H new ATOM 331 N ILE A 26 5.090 -0.014 -2.808 1.00 0.00 N ATOM 332 CA ILE A 26 4.177 -0.980 -3.406 1.00 0.00 C ATOM 333 C ILE A 26 4.279 -2.335 -2.715 1.00 0.00 C ATOM 334 O ILE A 26 3.290 -3.057 -2.588 1.00 0.00 O ATOM 335 CB ILE A 26 4.455 -1.160 -4.910 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.895 -1.625 -5.132 1.00 0.00 C ATOM 337 CG2 ILE A 26 4.190 0.138 -5.657 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.143 -2.184 -6.516 1.00 0.00 C ATOM 0 H ILE A 26 5.945 0.145 -3.341 1.00 0.00 H new ATOM 0 HA ILE A 26 3.170 -0.585 -3.276 1.00 0.00 H new ATOM 0 HB ILE A 26 3.782 -1.924 -5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.570 -0.786 -4.962 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.140 -2.387 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.391 -0.006 -6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.149 0.430 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.840 0.921 -5.267 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.185 -2.494 -6.602 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.494 -3.044 -6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.930 -1.418 -7.261 1.00 0.00 H new ATOM 350 N LYS A 27 5.483 -2.675 -2.267 1.00 0.00 N ATOM 351 CA LYS A 27 5.717 -3.942 -1.585 1.00 0.00 C ATOM 352 C LYS A 27 6.496 -3.728 -0.291 1.00 0.00 C ATOM 353 O LYS A 27 6.890 -2.607 0.030 1.00 0.00 O ATOM 354 CB LYS A 27 6.480 -4.903 -2.499 1.00 0.00 C ATOM 355 CG LYS A 27 7.951 -4.557 -2.654 1.00 0.00 C ATOM 356 CD LYS A 27 8.601 -5.368 -3.762 1.00 0.00 C ATOM 357 CE LYS A 27 9.854 -4.687 -4.290 1.00 0.00 C ATOM 358 NZ LYS A 27 9.528 -3.534 -5.174 1.00 0.00 N ATOM 0 H LYS A 27 6.313 -2.090 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 27 4.749 -4.377 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.393 -5.914 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.010 -4.905 -3.483 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.055 -3.494 -2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.470 -4.742 -1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.855 -6.360 -3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.891 -5.507 -4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.460 -4.342 -3.452 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.455 -5.410 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.228 -2.778 -5.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.549 -3.841 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.579 -3.176 -4.942 1.00 0.00 H new ATOM 372 N CYS A 28 6.716 -4.810 0.448 1.00 0.00 N ATOM 373 CA CYS A 28 7.448 -4.742 1.706 1.00 0.00 C ATOM 374 C CYS A 28 8.948 -4.613 1.456 1.00 0.00 C ATOM 375 O CYS A 28 9.419 -4.787 0.332 1.00 0.00 O ATOM 376 CB CYS A 28 7.167 -5.985 2.553 1.00 0.00 C ATOM 377 SG CYS A 28 7.513 -5.769 4.328 1.00 0.00 S ATOM 0 H CYS A 28 6.397 -5.746 0.196 1.00 0.00 H new ATOM 0 HA CYS A 28 7.109 -3.858 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.121 -6.267 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.767 -6.813 2.175 1.00 0.00 H new ATOM 382 N VAL A 29 9.694 -4.306 2.513 1.00 0.00 N ATOM 383 CA VAL A 29 11.141 -4.154 2.409 1.00 0.00 C ATOM 384 C VAL A 29 11.865 -5.306 3.096 1.00 0.00 C ATOM 385 O VAL A 29 12.985 -5.657 2.727 1.00 0.00 O ATOM 386 CB VAL A 29 11.612 -2.825 3.028 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.259 -2.769 4.506 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.107 -2.641 2.821 1.00 0.00 C ATOM 0 H VAL A 29 9.321 -4.158 3.451 1.00 0.00 H new ATOM 0 HA VAL A 29 11.384 -4.158 1.346 1.00 0.00 H new ATOM 0 HB VAL A 29 11.096 -2.007 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.600 -1.823 4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.179 -2.851 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.745 -3.593 5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.422 -1.697 3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.644 -3.462 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.328 -2.632 1.754 1.00 0.00 H new ATOM 398 N ALA A 30 11.216 -5.892 4.097 1.00 0.00 N ATOM 399 CA ALA A 30 11.797 -7.007 4.835 1.00 0.00 C ATOM 400 C ALA A 30 11.572 -8.326 4.104 1.00 0.00 C ATOM 401 O ALA A 30 12.522 -8.975 3.666 1.00 0.00 O ATOM 402 CB ALA A 30 11.212 -7.073 6.238 1.00 0.00 C ATOM 0 H ALA A 30 10.288 -5.613 4.415 1.00 0.00 H new ATOM 0 HA ALA A 30 12.872 -6.841 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.655 -7.910 6.778 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.429 -6.145 6.767 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.133 -7.211 6.176 1.00 0.00 H new ATOM 408 N CYS A 31 10.309 -8.718 3.975 1.00 0.00 N ATOM 409 CA CYS A 31 9.958 -9.961 3.298 1.00 0.00 C ATOM 410 C CYS A 31 9.787 -9.733 1.799 1.00 0.00 C ATOM 411 O CYS A 31 9.817 -10.678 1.011 1.00 0.00 O ATOM 412 CB CYS A 31 8.671 -10.541 3.887 1.00 0.00 C ATOM 413 SG CYS A 31 7.209 -9.476 3.675 1.00 0.00 S ATOM 0 H CYS A 31 9.511 -8.192 4.331 1.00 0.00 H new ATOM 0 HA CYS A 31 10.771 -10.671 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.474 -11.507 3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.822 -10.725 4.951 1.00 0.00 H new ATOM 418 N GLU A 32 9.608 -8.473 1.414 1.00 0.00 N ATOM 419 CA GLU A 32 9.431 -8.123 0.009 1.00 0.00 C ATOM 420 C GLU A 32 8.162 -8.756 -0.554 1.00 0.00 C ATOM 421 O GLU A 32 8.168 -9.317 -1.651 1.00 0.00 O ATOM 422 CB GLU A 32 10.645 -8.571 -0.808 1.00 0.00 C ATOM 423 CG GLU A 32 11.761 -7.541 -0.856 1.00 0.00 C ATOM 424 CD GLU A 32 11.596 -6.555 -1.996 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.741 -6.968 -3.165 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.320 -5.369 -1.718 1.00 0.00 O ATOM 0 H GLU A 32 9.582 -7.679 2.054 1.00 0.00 H new ATOM 0 HA GLU A 32 9.336 -7.039 -0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.035 -9.497 -0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.325 -8.795 -1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.789 -6.997 0.088 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.718 -8.052 -0.958 1.00 0.00 H new ATOM 433 N THR A 33 7.074 -8.662 0.204 1.00 0.00 N ATOM 434 CA THR A 33 5.798 -9.226 -0.218 1.00 0.00 C ATOM 435 C THR A 33 4.922 -8.169 -0.881 1.00 0.00 C ATOM 436 O THR A 33 4.869 -7.016 -0.455 1.00 0.00 O ATOM 437 CB THR A 33 5.034 -9.837 0.972 1.00 0.00 C ATOM 438 OG1 THR A 33 3.953 -10.646 0.495 1.00 0.00 O ATOM 439 CG2 THR A 33 4.494 -8.748 1.886 1.00 0.00 C ATOM 0 H THR A 33 7.051 -8.201 1.113 1.00 0.00 H new ATOM 0 HA THR A 33 6.022 -10.012 -0.939 1.00 0.00 H new ATOM 0 HB THR A 33 5.727 -10.456 1.542 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.268 -10.072 0.093 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.959 -9.204 2.719 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.322 -8.152 2.270 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.814 -8.106 1.325 1.00 0.00 H new ATOM 447 N PRO A 34 4.217 -8.570 -1.950 1.00 0.00 N ATOM 448 CA PRO A 34 3.329 -7.672 -2.694 1.00 0.00 C ATOM 449 C PRO A 34 2.088 -7.291 -1.895 1.00 0.00 C ATOM 450 O PRO A 34 1.389 -8.155 -1.365 1.00 0.00 O ATOM 451 CB PRO A 34 2.942 -8.496 -3.924 1.00 0.00 C ATOM 452 CG PRO A 34 3.092 -9.914 -3.493 1.00 0.00 C ATOM 453 CD PRO A 34 4.233 -9.930 -2.513 1.00 0.00 C ATOM 0 HA PRO A 34 3.813 -6.725 -2.933 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.920 -8.284 -4.237 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.589 -8.269 -4.772 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.175 -10.281 -3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.300 -10.561 -4.345 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.089 -10.686 -1.741 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.181 -10.151 -3.003 1.00 0.00 H new ATOM 461 N LYS A 35 1.818 -5.993 -1.813 1.00 0.00 N ATOM 462 CA LYS A 35 0.659 -5.497 -1.080 1.00 0.00 C ATOM 463 C LYS A 35 -0.618 -6.187 -1.549 1.00 0.00 C ATOM 464 O LYS A 35 -0.821 -6.425 -2.740 1.00 0.00 O ATOM 465 CB LYS A 35 0.528 -3.982 -1.257 1.00 0.00 C ATOM 466 CG LYS A 35 -0.164 -3.292 -0.094 1.00 0.00 C ATOM 467 CD LYS A 35 0.083 -1.793 -0.109 1.00 0.00 C ATOM 468 CE LYS A 35 -0.452 -1.127 1.149 1.00 0.00 C ATOM 469 NZ LYS A 35 -0.022 0.295 1.250 1.00 0.00 N ATOM 0 H LYS A 35 2.386 -5.265 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 35 0.805 -5.722 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.522 -3.552 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.028 -3.778 -2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.236 -3.486 -0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.196 -3.712 0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.152 -1.600 -0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.393 -1.353 -0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.541 -1.178 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.105 -1.674 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.641 0.402 2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.447 0.579 0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.854 0.899 1.410 1.00 0.00 H new ATOM 483 N PRO A 36 -1.500 -6.514 -0.594 1.00 0.00 N ATOM 484 CA PRO A 36 -2.773 -7.179 -0.886 1.00 0.00 C ATOM 485 C PRO A 36 -3.752 -6.263 -1.613 1.00 0.00 C ATOM 486 O PRO A 36 -4.362 -6.655 -2.607 1.00 0.00 O ATOM 487 CB PRO A 36 -3.310 -7.543 0.500 1.00 0.00 C ATOM 488 CG PRO A 36 -2.680 -6.557 1.421 1.00 0.00 C ATOM 489 CD PRO A 36 -1.323 -6.261 0.846 1.00 0.00 C ATOM 0 HA PRO A 36 -2.642 -8.037 -1.546 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.397 -7.477 0.533 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.044 -8.565 0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.280 -5.650 1.491 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.596 -6.963 2.429 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -1.021 -5.232 1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.555 -6.905 1.276 1.00 0.00 H new ATOM 497 N GLY A 37 -3.897 -5.041 -1.110 1.00 0.00 N ATOM 498 CA GLY A 37 -4.803 -4.088 -1.724 1.00 0.00 C ATOM 499 C GLY A 37 -4.760 -4.141 -3.239 1.00 0.00 C ATOM 500 O GLY A 37 -3.718 -4.428 -3.829 1.00 0.00 O ATOM 0 H GLY A 37 -3.403 -4.694 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.820 -4.287 -1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.548 -3.082 -1.391 1.00 0.00 H new ATOM 504 N THR A 38 -5.895 -3.864 -3.872 1.00 0.00 N ATOM 505 CA THR A 38 -5.984 -3.883 -5.326 1.00 0.00 C ATOM 506 C THR A 38 -6.641 -2.613 -5.854 1.00 0.00 C ATOM 507 O THR A 38 -7.243 -1.852 -5.095 1.00 0.00 O ATOM 508 CB THR A 38 -6.780 -5.104 -5.824 1.00 0.00 C ATOM 509 OG1 THR A 38 -8.098 -5.091 -5.264 1.00 0.00 O ATOM 510 CG2 THR A 38 -6.076 -6.399 -5.448 1.00 0.00 C ATOM 0 H THR A 38 -6.766 -3.624 -3.400 1.00 0.00 H new ATOM 0 HA THR A 38 -4.963 -3.945 -5.704 1.00 0.00 H new ATOM 0 HB THR A 38 -6.847 -5.048 -6.911 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.598 -5.869 -5.587 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.657 -7.247 -5.810 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.084 -6.419 -5.900 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.982 -6.460 -4.364 1.00 0.00 H new ATOM 518 N CYS A 39 -6.522 -2.389 -7.158 1.00 0.00 N ATOM 519 CA CYS A 39 -7.105 -1.209 -7.788 1.00 0.00 C ATOM 520 C CYS A 39 -8.558 -1.462 -8.175 1.00 0.00 C ATOM 521 O CYS A 39 -9.416 -0.595 -8.008 1.00 0.00 O ATOM 522 CB CYS A 39 -6.296 -0.813 -9.024 1.00 0.00 C ATOM 523 SG CYS A 39 -6.155 -2.121 -10.264 1.00 0.00 S ATOM 0 H CYS A 39 -6.027 -3.009 -7.800 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.077 -0.391 -7.068 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.759 0.060 -9.484 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.296 -0.515 -8.710 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.456 -1.690 -11.272 1.00 0.00 H new ATOM 529 N VAL A 40 -8.827 -2.655 -8.696 1.00 0.00 N ATOM 530 CA VAL A 40 -10.177 -3.022 -9.109 1.00 0.00 C ATOM 531 C VAL A 40 -11.149 -2.947 -7.937 1.00 0.00 C ATOM 532 O VAL A 40 -10.821 -3.340 -6.817 1.00 0.00 O ATOM 533 CB VAL A 40 -10.215 -4.442 -9.704 1.00 0.00 C ATOM 534 CG1 VAL A 40 -9.353 -4.521 -10.955 1.00 0.00 C ATOM 535 CG2 VAL A 40 -9.765 -5.464 -8.671 1.00 0.00 C ATOM 0 H VAL A 40 -8.128 -3.384 -8.842 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.480 -2.308 -9.874 1.00 0.00 H new ATOM 0 HB VAL A 40 -11.243 -4.672 -9.986 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -9.393 -5.532 -11.361 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.726 -3.817 -11.699 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.322 -4.271 -10.703 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.798 -6.462 -9.108 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -8.746 -5.239 -8.357 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.428 -5.424 -7.807 1.00 0.00 H new ATOM 545 N LYS A 41 -12.348 -2.441 -8.202 1.00 0.00 N ATOM 546 CA LYS A 41 -13.371 -2.315 -7.171 1.00 0.00 C ATOM 547 C LYS A 41 -14.463 -3.365 -7.357 1.00 0.00 C ATOM 548 O LYS A 41 -14.993 -3.901 -6.384 1.00 0.00 O ATOM 549 CB LYS A 41 -13.986 -0.914 -7.201 1.00 0.00 C ATOM 550 CG LYS A 41 -14.717 -0.598 -8.494 1.00 0.00 C ATOM 551 CD LYS A 41 -15.166 0.853 -8.541 1.00 0.00 C ATOM 552 CE LYS A 41 -14.077 1.756 -9.101 1.00 0.00 C ATOM 553 NZ LYS A 41 -13.008 2.022 -8.100 1.00 0.00 N ATOM 0 H LYS A 41 -12.636 -2.111 -9.123 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.897 -2.476 -6.203 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.681 -0.813 -6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.197 -0.177 -7.050 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.064 -0.805 -9.342 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -15.584 -1.251 -8.592 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -16.062 0.938 -9.156 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.435 1.184 -7.538 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.639 1.292 -9.985 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.517 2.700 -9.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.594 2.960 -8.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.414 1.996 -7.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.267 1.296 -8.182 1.00 0.00 H new ATOM 567 N ARG A 42 -14.792 -3.653 -8.611 1.00 0.00 N ATOM 568 CA ARG A 42 -15.820 -4.639 -8.924 1.00 0.00 C ATOM 569 C ARG A 42 -15.629 -5.906 -8.095 1.00 0.00 C ATOM 570 O ARG A 42 -16.511 -6.300 -7.333 1.00 0.00 O ATOM 571 CB ARG A 42 -15.791 -4.982 -10.414 1.00 0.00 C ATOM 572 CG ARG A 42 -16.980 -5.812 -10.871 1.00 0.00 C ATOM 573 CD ARG A 42 -16.715 -7.301 -10.710 1.00 0.00 C ATOM 574 NE ARG A 42 -15.829 -7.815 -11.750 1.00 0.00 N ATOM 575 CZ ARG A 42 -15.752 -9.099 -12.081 1.00 0.00 C ATOM 576 NH1 ARG A 42 -16.505 -9.994 -11.457 1.00 0.00 N ATOM 577 NH2 ARG A 42 -14.921 -9.490 -13.039 1.00 0.00 N ATOM 0 H ARG A 42 -14.362 -3.218 -9.427 1.00 0.00 H new ATOM 0 HA ARG A 42 -16.790 -4.207 -8.677 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -15.761 -4.057 -10.991 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -14.873 -5.526 -10.635 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -17.862 -5.534 -10.294 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -17.199 -5.591 -11.916 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.271 -7.486 -9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -17.660 -7.843 -10.739 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.237 -7.152 -12.250 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.145 -9.697 -10.721 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.444 -10.979 -11.713 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -14.341 -8.804 -13.522 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.863 -10.476 -13.292 1.00 0.00 H new ATOM 591 N ALA A 43 -14.471 -6.539 -8.251 1.00 0.00 N ATOM 592 CA ALA A 43 -14.163 -7.760 -7.516 1.00 0.00 C ATOM 593 C ALA A 43 -14.739 -7.711 -6.105 1.00 0.00 C ATOM 594 O ALA A 43 -15.516 -8.581 -5.711 1.00 0.00 O ATOM 595 CB ALA A 43 -12.658 -7.981 -7.467 1.00 0.00 C ATOM 0 H ALA A 43 -13.731 -6.227 -8.880 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.625 -8.597 -8.040 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.442 -8.896 -6.915 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.270 -8.069 -8.482 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -12.182 -7.136 -6.969 1.00 0.00 H new ATOM 601 N LEU A 44 -14.352 -6.690 -5.348 1.00 0.00 N ATOM 602 CA LEU A 44 -14.830 -6.529 -3.979 1.00 0.00 C ATOM 603 C LEU A 44 -16.255 -5.984 -3.960 1.00 0.00 C ATOM 604 O LEU A 44 -16.597 -5.081 -4.725 1.00 0.00 O ATOM 605 CB LEU A 44 -13.903 -5.592 -3.202 1.00 0.00 C ATOM 606 CG LEU A 44 -12.722 -6.254 -2.491 1.00 0.00 C ATOM 607 CD1 LEU A 44 -13.215 -7.212 -1.418 1.00 0.00 C ATOM 608 CD2 LEU A 44 -11.837 -6.981 -3.492 1.00 0.00 C ATOM 0 H LEU A 44 -13.709 -5.962 -5.659 1.00 0.00 H new ATOM 0 HA LEU A 44 -14.829 -7.509 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -13.513 -4.845 -3.893 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -14.497 -5.060 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 44 -12.129 -5.476 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.361 -7.674 -0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -13.807 -6.664 -0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -13.831 -7.986 -1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.002 -7.446 -2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.419 -7.749 -4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -11.455 -6.269 -4.224 1.00 0.00 H new ATOM 620 N THR A 45 -17.083 -6.538 -3.080 1.00 0.00 N ATOM 621 CA THR A 45 -18.470 -6.108 -2.960 1.00 0.00 C ATOM 622 C THR A 45 -18.733 -5.474 -1.599 1.00 0.00 C ATOM 623 O THR A 45 -18.198 -5.917 -0.582 1.00 0.00 O ATOM 624 CB THR A 45 -19.443 -7.285 -3.162 1.00 0.00 C ATOM 625 OG1 THR A 45 -19.038 -8.399 -2.358 1.00 0.00 O ATOM 626 CG2 THR A 45 -19.493 -7.701 -4.625 1.00 0.00 C ATOM 0 H THR A 45 -16.817 -7.286 -2.440 1.00 0.00 H new ATOM 0 HA THR A 45 -18.640 -5.368 -3.742 1.00 0.00 H new ATOM 0 HB THR A 45 -20.438 -6.961 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 45 -19.663 -9.142 -2.491 1.00 0.00 H new ATOM 0 HG21 THR A 45 -20.187 -8.534 -4.743 1.00 0.00 H new ATOM 0 HG22 THR A 45 -19.829 -6.860 -5.231 1.00 0.00 H new ATOM 0 HG23 THR A 45 -18.499 -8.008 -4.950 1.00 0.00 H new ATOM 634 N LEU A 46 -19.562 -4.435 -1.586 1.00 0.00 N ATOM 635 CA LEU A 46 -19.897 -3.740 -0.348 1.00 0.00 C ATOM 636 C LEU A 46 -21.103 -4.384 0.329 1.00 0.00 C ATOM 637 O LEU A 46 -21.203 -4.404 1.556 1.00 0.00 O ATOM 638 CB LEU A 46 -20.185 -2.264 -0.631 1.00 0.00 C ATOM 639 CG LEU A 46 -21.553 -1.952 -1.238 1.00 0.00 C ATOM 640 CD1 LEU A 46 -22.022 -0.569 -0.813 1.00 0.00 C ATOM 641 CD2 LEU A 46 -21.500 -2.056 -2.755 1.00 0.00 C ATOM 0 H LEU A 46 -20.014 -4.056 -2.418 1.00 0.00 H new ATOM 0 HA LEU A 46 -19.043 -3.815 0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -20.089 -1.710 0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -19.416 -1.887 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 46 -22.269 -2.686 -0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -22.997 -0.364 -1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -22.100 -0.529 0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -21.305 0.179 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -22.483 -1.831 -3.170 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -20.771 -1.345 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -21.209 -3.067 -3.040 1.00 0.00 H new ATOM 653 N THR A 47 -22.016 -4.914 -0.479 1.00 0.00 N ATOM 654 CA THR A 47 -23.214 -5.560 0.041 1.00 0.00 C ATOM 655 C THR A 47 -22.857 -6.738 0.940 1.00 0.00 C ATOM 656 O THR A 47 -23.747 -7.303 1.573 1.00 0.00 O ATOM 657 CB THR A 47 -24.124 -6.057 -1.098 1.00 0.00 C ATOM 658 OG1 THR A 47 -24.431 -4.976 -1.987 1.00 0.00 O ATOM 659 CG2 THR A 47 -25.413 -6.645 -0.544 1.00 0.00 C ATOM 0 H THR A 47 -21.948 -4.908 -1.497 1.00 0.00 H new ATOM 0 HA THR A 47 -23.749 -4.810 0.623 1.00 0.00 H new ATOM 0 HB THR A 47 -23.592 -6.837 -1.644 1.00 0.00 H new ATOM 0 HG1 THR A 47 -25.008 -5.300 -2.709 1.00 0.00 H new ATOM 0 HG21 THR A 47 -26.039 -6.989 -1.367 1.00 0.00 H new ATOM 0 HG22 THR A 47 -25.178 -7.485 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 47 -25.946 -5.882 0.023 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.810 -7.843 5.182 1.00 0.00 ZN