USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 303 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 16:sc= 0.534 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 45:sc= 1.16 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= -0.165 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.133 (180deg=-0.611) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 123:sc= -0.125 (180deg=-0.68) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.159 (180deg=-0.772) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 29 HIS : no HD1:sc= -0.0391 X(o=-0.039,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.93 K(o=-0.93,f=-4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -91:sc= 1.12 USER MOD Single : A 40 HIS : no HD1:sc= -0.312 X(o=-0.31,f=-0.0029) 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 -30.008 11.998 2.198 1.00 0.00 N ATOM 2 CA GLY A 1 -28.576 12.211 2.310 1.00 0.00 C ATOM 3 C GLY A 1 -28.220 13.194 3.407 1.00 0.00 C ATOM 4 O GLY A 1 -27.677 12.810 4.443 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.199 11.318 1.434 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.374 11.622 3.096 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.478 12.901 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.084 11.258 2.507 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.191 12.578 1.359 1.00 0.00 H new ATOM 8 N SER A 2 -28.525 14.468 3.180 1.00 0.00 N ATOM 9 CA SER A 2 -28.228 15.511 4.155 1.00 0.00 C ATOM 10 C SER A 2 -26.825 15.336 4.728 1.00 0.00 C ATOM 11 O SER A 2 -26.611 15.485 5.931 1.00 0.00 O ATOM 12 CB SER A 2 -29.259 15.490 5.285 1.00 0.00 C ATOM 13 OG SER A 2 -29.265 14.238 5.947 1.00 0.00 O ATOM 0 H SER A 2 -28.978 14.803 2.329 1.00 0.00 H new ATOM 0 HA SER A 2 -28.276 16.474 3.646 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.035 16.282 6.000 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.250 15.696 4.881 1.00 0.00 H new ATOM 0 HG SER A 2 -28.447 13.746 5.724 1.00 0.00 H new ATOM 19 N SER A 3 -25.873 15.018 3.857 1.00 0.00 N ATOM 20 CA SER A 3 -24.490 14.818 4.276 1.00 0.00 C ATOM 21 C SER A 3 -23.542 15.681 3.449 1.00 0.00 C ATOM 22 O SER A 3 -23.937 16.266 2.441 1.00 0.00 O ATOM 23 CB SER A 3 -24.103 13.344 4.142 1.00 0.00 C ATOM 24 OG SER A 3 -23.935 12.981 2.783 1.00 0.00 O ATOM 0 H SER A 3 -26.033 14.893 2.857 1.00 0.00 H new ATOM 0 HA SER A 3 -24.406 15.115 5.321 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.179 13.157 4.688 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.873 12.720 4.595 1.00 0.00 H new ATOM 0 HG SER A 3 -23.686 12.035 2.725 1.00 0.00 H new ATOM 30 N GLY A 4 -22.288 15.756 3.884 1.00 0.00 N ATOM 31 CA GLY A 4 -21.302 16.550 3.174 1.00 0.00 C ATOM 32 C GLY A 4 -20.014 16.709 3.956 1.00 0.00 C ATOM 33 O GLY A 4 -20.014 16.650 5.185 1.00 0.00 O ATOM 0 H GLY A 4 -21.937 15.281 4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.085 16.081 2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.718 17.535 2.961 1.00 0.00 H new ATOM 37 N SER A 5 -18.911 16.908 3.241 1.00 0.00 N ATOM 38 CA SER A 5 -17.608 17.070 3.876 1.00 0.00 C ATOM 39 C SER A 5 -17.374 18.525 4.272 1.00 0.00 C ATOM 40 O SER A 5 -17.481 19.430 3.445 1.00 0.00 O ATOM 41 CB SER A 5 -16.497 16.601 2.935 1.00 0.00 C ATOM 42 OG SER A 5 -15.344 16.211 3.661 1.00 0.00 O ATOM 0 H SER A 5 -18.894 16.961 2.223 1.00 0.00 H new ATOM 0 HA SER A 5 -17.592 16.459 4.778 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.854 15.763 2.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.240 17.403 2.242 1.00 0.00 H new ATOM 0 HG SER A 5 -14.649 15.914 3.037 1.00 0.00 H new ATOM 48 N SER A 6 -17.053 18.741 5.544 1.00 0.00 N ATOM 49 CA SER A 6 -16.807 20.085 6.052 1.00 0.00 C ATOM 50 C SER A 6 -15.313 20.328 6.246 1.00 0.00 C ATOM 51 O SER A 6 -14.748 19.994 7.286 1.00 0.00 O ATOM 52 CB SER A 6 -17.545 20.296 7.375 1.00 0.00 C ATOM 53 OG SER A 6 -17.045 19.432 8.381 1.00 0.00 O ATOM 0 H SER A 6 -16.957 18.002 6.241 1.00 0.00 H new ATOM 0 HA SER A 6 -17.181 20.798 5.317 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.436 21.332 7.694 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.611 20.116 7.233 1.00 0.00 H new ATOM 0 HG SER A 6 -16.065 19.439 8.361 1.00 0.00 H new ATOM 59 N GLY A 7 -14.679 20.913 5.234 1.00 0.00 N ATOM 60 CA GLY A 7 -13.257 21.191 5.312 1.00 0.00 C ATOM 61 C GLY A 7 -12.418 20.108 4.663 1.00 0.00 C ATOM 62 O GLY A 7 -12.552 18.928 4.991 1.00 0.00 O ATOM 0 H GLY A 7 -15.125 21.199 4.362 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.050 22.146 4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.967 21.293 6.358 1.00 0.00 H new ATOM 66 N THR A 8 -11.550 20.507 3.738 1.00 0.00 N ATOM 67 CA THR A 8 -10.689 19.562 3.040 1.00 0.00 C ATOM 68 C THR A 8 -9.270 20.103 2.910 1.00 0.00 C ATOM 69 O THR A 8 -9.009 21.267 3.211 1.00 0.00 O ATOM 70 CB THR A 8 -11.233 19.237 1.636 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.442 20.447 0.900 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.538 18.461 1.727 1.00 0.00 C ATOM 0 H THR A 8 -11.425 21.479 3.455 1.00 0.00 H new ATOM 0 HA THR A 8 -10.674 18.649 3.636 1.00 0.00 H new ATOM 0 HB THR A 8 -10.498 18.620 1.119 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.786 20.232 0.008 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.903 18.243 0.723 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.369 17.527 2.262 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.279 19.056 2.261 1.00 0.00 H new ATOM 80 N GLY A 9 -8.355 19.251 2.459 1.00 0.00 N ATOM 81 CA GLY A 9 -6.973 19.663 2.296 1.00 0.00 C ATOM 82 C GLY A 9 -6.424 19.323 0.925 1.00 0.00 C ATOM 83 O GLY A 9 -7.139 18.788 0.079 1.00 0.00 O ATOM 0 H GLY A 9 -8.546 18.282 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.896 20.738 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.361 19.181 3.059 1.00 0.00 H new ATOM 87 N GLU A 10 -5.150 19.635 0.705 1.00 0.00 N ATOM 88 CA GLU A 10 -4.507 19.361 -0.575 1.00 0.00 C ATOM 89 C GLU A 10 -3.738 18.044 -0.526 1.00 0.00 C ATOM 90 O GLU A 10 -2.550 18.017 -0.202 1.00 0.00 O ATOM 91 CB GLU A 10 -3.562 20.504 -0.951 1.00 0.00 C ATOM 92 CG GLU A 10 -4.278 21.800 -1.290 1.00 0.00 C ATOM 93 CD GLU A 10 -4.964 21.751 -2.641 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.347 21.245 -3.602 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.118 22.219 -2.739 1.00 0.00 O ATOM 0 H GLU A 10 -4.544 20.077 1.396 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.285 19.279 -1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.876 20.684 -0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.958 20.198 -1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.018 22.015 -0.519 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.560 22.620 -1.281 1.00 0.00 H new ATOM 102 N LYS A 11 -4.423 16.953 -0.850 1.00 0.00 N ATOM 103 CA LYS A 11 -3.806 15.632 -0.844 1.00 0.00 C ATOM 104 C LYS A 11 -3.886 14.988 -2.225 1.00 0.00 C ATOM 105 O LYS A 11 -4.754 14.159 -2.501 1.00 0.00 O ATOM 106 CB LYS A 11 -4.488 14.733 0.189 1.00 0.00 C ATOM 107 CG LYS A 11 -6.000 14.685 0.051 1.00 0.00 C ATOM 108 CD LYS A 11 -6.670 15.771 0.876 1.00 0.00 C ATOM 109 CE LYS A 11 -8.139 15.922 0.511 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.955 14.782 1.013 1.00 0.00 N ATOM 0 H LYS A 11 -5.407 16.957 -1.120 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.756 15.750 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.091 13.722 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.234 15.085 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.274 14.802 -0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.364 13.708 0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.580 15.532 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.155 16.719 0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.523 16.854 0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.239 15.991 -0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.950 14.922 0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.605 13.895 0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.880 14.731 2.049 1.00 0.00 H new ATOM 124 N PRO A 12 -2.960 15.376 -3.114 1.00 0.00 N ATOM 125 CA PRO A 12 -2.904 14.848 -4.480 1.00 0.00 C ATOM 126 C PRO A 12 -2.470 13.386 -4.519 1.00 0.00 C ATOM 127 O PRO A 12 -2.320 12.802 -5.592 1.00 0.00 O ATOM 128 CB PRO A 12 -1.858 15.734 -5.161 1.00 0.00 C ATOM 129 CG PRO A 12 -0.994 16.222 -4.050 1.00 0.00 C ATOM 130 CD PRO A 12 -1.896 16.361 -2.854 1.00 0.00 C ATOM 0 HA PRO A 12 -3.880 14.868 -4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.280 15.172 -5.894 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.326 16.563 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.184 15.521 -3.849 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.533 17.177 -4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.368 16.146 -1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.296 17.371 -2.767 1.00 0.00 H new ATOM 138 N TYR A 13 -2.271 12.802 -3.343 1.00 0.00 N ATOM 139 CA TYR A 13 -1.852 11.409 -3.243 1.00 0.00 C ATOM 140 C TYR A 13 -2.929 10.564 -2.569 1.00 0.00 C ATOM 141 O TYR A 13 -3.408 10.895 -1.485 1.00 0.00 O ATOM 142 CB TYR A 13 -0.542 11.303 -2.461 1.00 0.00 C ATOM 143 CG TYR A 13 0.455 12.389 -2.799 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.897 12.570 -4.104 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.954 13.232 -1.815 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.808 13.560 -4.418 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.864 14.226 -2.120 1.00 0.00 C ATOM 148 CZ TYR A 13 2.288 14.386 -3.423 1.00 0.00 C ATOM 149 OH TYR A 13 3.196 15.373 -3.730 1.00 0.00 O ATOM 0 H TYR A 13 -2.393 13.271 -2.446 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.696 11.030 -4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.761 11.342 -1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.089 10.331 -2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.522 11.926 -4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.625 13.109 -0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.143 13.687 -5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.241 14.874 -1.343 1.00 0.00 H new ATOM 0 HH TYR A 13 3.432 15.865 -2.916 1.00 0.00 H new ATOM 159 N LYS A 14 -3.306 9.469 -3.221 1.00 0.00 N ATOM 160 CA LYS A 14 -4.324 8.572 -2.687 1.00 0.00 C ATOM 161 C LYS A 14 -3.965 7.116 -2.962 1.00 0.00 C ATOM 162 O LYS A 14 -3.900 6.688 -4.115 1.00 0.00 O ATOM 163 CB LYS A 14 -5.689 8.896 -3.299 1.00 0.00 C ATOM 164 CG LYS A 14 -6.760 7.869 -2.974 1.00 0.00 C ATOM 165 CD LYS A 14 -7.170 7.933 -1.513 1.00 0.00 C ATOM 166 CE LYS A 14 -8.323 8.902 -1.299 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.565 8.446 -1.983 1.00 0.00 N ATOM 0 H LYS A 14 -2.921 9.181 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.372 8.718 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.015 9.873 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.584 8.970 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.632 8.040 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.390 6.870 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.460 6.939 -1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.317 8.241 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.515 9.008 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.044 9.887 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.395 8.823 -1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.567 8.789 -2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.602 7.407 -1.979 1.00 0.00 H new ATOM 181 N CYS A 15 -3.735 6.357 -1.896 1.00 0.00 N ATOM 182 CA CYS A 15 -3.383 4.947 -2.021 1.00 0.00 C ATOM 183 C CYS A 15 -4.411 4.204 -2.870 1.00 0.00 C ATOM 184 O CYS A 15 -5.617 4.362 -2.682 1.00 0.00 O ATOM 185 CB CYS A 15 -3.284 4.300 -0.638 1.00 0.00 C ATOM 186 SG CYS A 15 -3.355 2.480 -0.663 1.00 0.00 S ATOM 0 H CYS A 15 -3.786 6.695 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.414 4.882 -2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.350 4.610 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.094 4.676 -0.014 1.00 0.00 H new ATOM 191 N SER A 16 -3.923 3.394 -3.804 1.00 0.00 N ATOM 192 CA SER A 16 -4.798 2.628 -4.684 1.00 0.00 C ATOM 193 C SER A 16 -4.813 1.155 -4.289 1.00 0.00 C ATOM 194 O SER A 16 -4.703 0.272 -5.140 1.00 0.00 O ATOM 195 CB SER A 16 -4.347 2.774 -6.139 1.00 0.00 C ATOM 196 OG SER A 16 -3.014 2.325 -6.307 1.00 0.00 O ATOM 0 H SER A 16 -2.927 3.251 -3.971 1.00 0.00 H new ATOM 0 HA SER A 16 -5.809 3.022 -4.583 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.011 2.203 -6.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.424 3.818 -6.444 1.00 0.00 H new ATOM 0 HG SER A 16 -2.750 2.427 -7.245 1.00 0.00 H new ATOM 202 N ASP A 17 -4.949 0.898 -2.993 1.00 0.00 N ATOM 203 CA ASP A 17 -4.978 -0.468 -2.484 1.00 0.00 C ATOM 204 C ASP A 17 -6.153 -0.668 -1.531 1.00 0.00 C ATOM 205 O ASP A 17 -6.970 -1.571 -1.715 1.00 0.00 O ATOM 206 CB ASP A 17 -3.666 -0.798 -1.771 1.00 0.00 C ATOM 207 CG ASP A 17 -3.549 -2.269 -1.425 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.449 -2.790 -0.733 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.558 -2.901 -1.846 1.00 0.00 O ATOM 0 H ASP A 17 -5.041 1.617 -2.276 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.101 -1.142 -3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.828 -0.509 -2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.593 -0.206 -0.859 1.00 0.00 H new ATOM 214 N CYS A 18 -6.232 0.181 -0.512 1.00 0.00 N ATOM 215 CA CYS A 18 -7.305 0.098 0.472 1.00 0.00 C ATOM 216 C CYS A 18 -8.228 1.310 0.373 1.00 0.00 C ATOM 217 O CYS A 18 -9.450 1.173 0.354 1.00 0.00 O ATOM 218 CB CYS A 18 -6.725 -0.002 1.884 1.00 0.00 C ATOM 219 SG CYS A 18 -5.680 1.412 2.360 1.00 0.00 S ATOM 0 H CYS A 18 -5.565 0.935 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.888 -0.799 0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.545 -0.090 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.137 -0.917 1.960 1.00 0.00 H new ATOM 224 N GLY A 19 -7.632 2.497 0.311 1.00 0.00 N ATOM 225 CA GLY A 19 -8.414 3.716 0.216 1.00 0.00 C ATOM 226 C GLY A 19 -8.006 4.749 1.248 1.00 0.00 C ATOM 227 O GLY A 19 -8.823 5.179 2.063 1.00 0.00 O ATOM 0 H GLY A 19 -6.622 2.636 0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.301 4.140 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.470 3.477 0.343 1.00 0.00 H new ATOM 231 N LYS A 20 -6.739 5.147 1.215 1.00 0.00 N ATOM 232 CA LYS A 20 -6.223 6.136 2.155 1.00 0.00 C ATOM 233 C LYS A 20 -5.598 7.314 1.415 1.00 0.00 C ATOM 234 O LYS A 20 -4.952 7.139 0.383 1.00 0.00 O ATOM 235 CB LYS A 20 -5.189 5.495 3.084 1.00 0.00 C ATOM 236 CG LYS A 20 -4.769 6.392 4.236 1.00 0.00 C ATOM 237 CD LYS A 20 -4.017 5.613 5.302 1.00 0.00 C ATOM 238 CE LYS A 20 -4.077 6.315 6.651 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.468 6.387 7.177 1.00 0.00 N ATOM 0 H LYS A 20 -6.050 4.800 0.548 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.057 6.506 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.599 4.569 3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.307 5.227 2.503 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.139 7.198 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.651 6.856 4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.442 4.613 5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.977 5.491 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.446 5.785 7.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.673 7.323 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.509 5.938 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.758 7.383 7.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.111 5.891 6.527 1.00 0.00 H new ATOM 253 N ALA A 21 -5.792 8.514 1.952 1.00 0.00 N ATOM 254 CA ALA A 21 -5.244 9.720 1.345 1.00 0.00 C ATOM 255 C ALA A 21 -4.010 10.203 2.100 1.00 0.00 C ATOM 256 O ALA A 21 -3.820 9.877 3.272 1.00 0.00 O ATOM 257 CB ALA A 21 -6.299 10.816 1.301 1.00 0.00 C ATOM 0 H ALA A 21 -6.325 8.677 2.806 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.943 9.478 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.875 11.711 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.151 10.477 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.627 11.046 2.315 1.00 0.00 H new ATOM 263 N PHE A 22 -3.173 10.980 1.420 1.00 0.00 N ATOM 264 CA PHE A 22 -1.955 11.506 2.027 1.00 0.00 C ATOM 265 C PHE A 22 -1.584 12.855 1.418 1.00 0.00 C ATOM 266 O PHE A 22 -1.553 13.012 0.197 1.00 0.00 O ATOM 267 CB PHE A 22 -0.802 10.517 1.846 1.00 0.00 C ATOM 268 CG PHE A 22 -1.194 9.088 2.091 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.859 8.361 1.116 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.897 8.471 3.295 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.221 7.046 1.339 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.255 7.156 3.523 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.919 6.443 2.544 1.00 0.00 C ATOM 0 H PHE A 22 -3.315 11.259 0.449 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.140 11.646 3.092 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.410 10.609 0.833 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.006 10.785 2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.097 8.827 0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.379 9.024 4.065 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.740 6.491 0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.016 6.686 4.466 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.202 5.416 2.721 1.00 0.00 H new ATOM 283 N THR A 23 -1.302 13.828 2.279 1.00 0.00 N ATOM 284 CA THR A 23 -0.935 15.165 1.829 1.00 0.00 C ATOM 285 C THR A 23 0.530 15.220 1.409 1.00 0.00 C ATOM 286 O THR A 23 0.906 16.003 0.537 1.00 0.00 O ATOM 287 CB THR A 23 -1.182 16.216 2.927 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.533 16.129 3.393 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.909 17.618 2.405 1.00 0.00 C ATOM 0 H THR A 23 -1.321 13.715 3.293 1.00 0.00 H new ATOM 0 HA THR A 23 -1.566 15.394 0.970 1.00 0.00 H new ATOM 0 HB THR A 23 -0.500 16.014 3.753 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.682 16.799 4.092 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.090 18.343 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.129 17.689 2.078 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.569 17.828 1.564 1.00 0.00 H new ATOM 297 N ARG A 24 1.351 14.383 2.033 1.00 0.00 N ATOM 298 CA ARG A 24 2.775 14.337 1.724 1.00 0.00 C ATOM 299 C ARG A 24 3.097 13.152 0.818 1.00 0.00 C ATOM 300 O ARG A 24 2.272 12.257 0.631 1.00 0.00 O ATOM 301 CB ARG A 24 3.596 14.245 3.012 1.00 0.00 C ATOM 302 CG ARG A 24 3.890 15.596 3.644 1.00 0.00 C ATOM 303 CD ARG A 24 4.347 15.448 5.087 1.00 0.00 C ATOM 304 NE ARG A 24 5.787 15.224 5.184 1.00 0.00 N ATOM 305 CZ ARG A 24 6.378 14.696 6.251 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.656 14.341 7.305 1.00 0.00 N ATOM 307 NH2 ARG A 24 7.693 14.523 6.264 1.00 0.00 N ATOM 0 H ARG A 24 1.055 13.727 2.756 1.00 0.00 H new ATOM 0 HA ARG A 24 3.037 15.256 1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.060 13.626 3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.538 13.741 2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.660 16.109 3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.996 16.219 3.606 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.081 16.346 5.645 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.818 14.615 5.551 1.00 0.00 H new ATOM 0 HE ARG A 24 6.371 15.487 4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.645 14.473 7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.112 13.936 8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.251 14.795 5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.146 14.118 7.083 1.00 0.00 H new ATOM 321 N LYS A 25 4.302 13.153 0.257 1.00 0.00 N ATOM 322 CA LYS A 25 4.734 12.079 -0.629 1.00 0.00 C ATOM 323 C LYS A 25 5.134 10.842 0.170 1.00 0.00 C ATOM 324 O LYS A 25 4.763 9.721 -0.177 1.00 0.00 O ATOM 325 CB LYS A 25 5.910 12.543 -1.491 1.00 0.00 C ATOM 326 CG LYS A 25 5.487 13.176 -2.806 1.00 0.00 C ATOM 327 CD LYS A 25 5.244 12.125 -3.877 1.00 0.00 C ATOM 328 CE LYS A 25 5.245 12.738 -5.269 1.00 0.00 C ATOM 329 NZ LYS A 25 6.555 13.366 -5.597 1.00 0.00 N ATOM 0 H LYS A 25 4.997 13.886 0.401 1.00 0.00 H new ATOM 0 HA LYS A 25 3.897 11.818 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.503 13.262 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.556 11.690 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.579 13.760 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.259 13.868 -3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.015 11.357 -3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.288 11.633 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.017 11.967 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.456 13.487 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.673 13.404 -6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.584 14.331 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.324 12.802 -5.181 1.00 0.00 H new ATOM 343 N SER A 26 5.892 11.054 1.241 1.00 0.00 N ATOM 344 CA SER A 26 6.343 9.956 2.088 1.00 0.00 C ATOM 345 C SER A 26 5.157 9.224 2.707 1.00 0.00 C ATOM 346 O SER A 26 5.123 7.995 2.744 1.00 0.00 O ATOM 347 CB SER A 26 7.265 10.481 3.191 1.00 0.00 C ATOM 348 OG SER A 26 6.566 11.342 4.073 1.00 0.00 O ATOM 0 H SER A 26 6.207 11.976 1.543 1.00 0.00 H new ATOM 0 HA SER A 26 6.896 9.253 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.682 9.643 3.750 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.104 11.015 2.745 1.00 0.00 H new ATOM 0 HG SER A 26 7.176 11.663 4.769 1.00 0.00 H new ATOM 354 N GLY A 27 4.184 9.990 3.191 1.00 0.00 N ATOM 355 CA GLY A 27 3.008 9.397 3.802 1.00 0.00 C ATOM 356 C GLY A 27 2.479 8.214 3.015 1.00 0.00 C ATOM 357 O GLY A 27 2.135 7.181 3.590 1.00 0.00 O ATOM 0 H GLY A 27 4.189 11.010 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.251 9.076 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.226 10.152 3.886 1.00 0.00 H new ATOM 361 N LEU A 28 2.413 8.365 1.697 1.00 0.00 N ATOM 362 CA LEU A 28 1.921 7.301 0.829 1.00 0.00 C ATOM 363 C LEU A 28 3.000 6.249 0.592 1.00 0.00 C ATOM 364 O LEU A 28 2.728 5.048 0.623 1.00 0.00 O ATOM 365 CB LEU A 28 1.454 7.880 -0.507 1.00 0.00 C ATOM 366 CG LEU A 28 1.245 6.873 -1.639 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.065 5.965 -1.334 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.037 7.595 -2.963 1.00 0.00 C ATOM 0 H LEU A 28 2.694 9.214 1.206 1.00 0.00 H new ATOM 0 HA LEU A 28 1.076 6.823 1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.516 8.411 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.185 8.619 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 28 2.140 6.256 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.068 5.255 -2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.254 5.422 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.838 6.566 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.890 6.863 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.159 8.237 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.913 8.203 -3.188 1.00 0.00 H new ATOM 380 N HIS A 29 4.225 6.708 0.356 1.00 0.00 N ATOM 381 CA HIS A 29 5.346 5.806 0.116 1.00 0.00 C ATOM 382 C HIS A 29 5.460 4.773 1.233 1.00 0.00 C ATOM 383 O HIS A 29 5.505 3.569 0.975 1.00 0.00 O ATOM 384 CB HIS A 29 6.649 6.598 0.002 1.00 0.00 C ATOM 385 CG HIS A 29 6.909 7.129 -1.373 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.162 7.500 -1.813 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.067 7.350 -2.411 1.00 0.00 C ATOM 388 CE1 HIS A 29 8.080 7.927 -3.060 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.820 7.847 -3.447 1.00 0.00 N ATOM 0 H HIS A 29 4.467 7.699 0.326 1.00 0.00 H new ATOM 0 HA HIS A 29 5.165 5.282 -0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.621 7.431 0.705 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.480 5.958 0.299 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.002 7.169 -2.422 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.904 8.282 -3.661 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.464 8.111 -4.366 1.00 0.00 H new ATOM 397 N ILE A 30 5.508 5.250 2.472 1.00 0.00 N ATOM 398 CA ILE A 30 5.617 4.367 3.626 1.00 0.00 C ATOM 399 C ILE A 30 4.377 3.491 3.767 1.00 0.00 C ATOM 400 O ILE A 30 4.479 2.277 3.950 1.00 0.00 O ATOM 401 CB ILE A 30 5.818 5.165 4.928 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.085 6.019 4.838 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.891 4.224 6.121 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.161 7.101 5.893 1.00 0.00 C ATOM 0 H ILE A 30 5.473 6.243 2.702 1.00 0.00 H new ATOM 0 HA ILE A 30 6.489 3.735 3.458 1.00 0.00 H new ATOM 0 HB ILE A 30 4.964 5.828 5.065 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.957 5.372 4.930 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.133 6.481 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.033 4.803 7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.964 3.655 6.193 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.728 3.538 5.993 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.085 7.666 5.769 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.308 7.772 5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.145 6.646 6.883 1.00 0.00 H new ATOM 416 N HIS A 31 3.206 4.113 3.679 1.00 0.00 N ATOM 417 CA HIS A 31 1.945 3.389 3.794 1.00 0.00 C ATOM 418 C HIS A 31 1.887 2.237 2.795 1.00 0.00 C ATOM 419 O HIS A 31 1.458 1.134 3.131 1.00 0.00 O ATOM 420 CB HIS A 31 0.766 4.336 3.568 1.00 0.00 C ATOM 421 CG HIS A 31 -0.537 3.630 3.352 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.301 3.128 4.384 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.211 3.344 2.214 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.388 2.563 3.890 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.357 2.681 2.575 1.00 0.00 N ATOM 0 H HIS A 31 3.104 5.117 3.528 1.00 0.00 H new ATOM 0 HA HIS A 31 1.882 2.977 4.801 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.673 4.998 4.429 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.977 4.965 2.703 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.064 3.184 5.374 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.904 3.592 1.209 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.169 2.086 4.464 1.00 0.00 H new ATOM 433 N GLN A 32 2.319 2.504 1.566 1.00 0.00 N ATOM 434 CA GLN A 32 2.314 1.490 0.519 1.00 0.00 C ATOM 435 C GLN A 32 3.033 0.226 0.980 1.00 0.00 C ATOM 436 O GLN A 32 2.495 -0.876 0.882 1.00 0.00 O ATOM 437 CB GLN A 32 2.976 2.033 -0.749 1.00 0.00 C ATOM 438 CG GLN A 32 2.103 3.011 -1.519 1.00 0.00 C ATOM 439 CD GLN A 32 1.215 2.325 -2.538 1.00 0.00 C ATOM 440 OE1 GLN A 32 1.674 1.922 -3.607 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.064 2.187 -2.212 1.00 0.00 N ATOM 0 H GLN A 32 2.676 3.413 1.272 1.00 0.00 H new ATOM 0 HA GLN A 32 1.277 1.236 0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.909 2.527 -0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.234 1.198 -1.401 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.481 3.567 -0.817 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.738 3.737 -2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.402 2.536 -1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.709 1.732 -2.858 1.00 0.00 H new ATOM 450 N GLN A 33 4.252 0.395 1.483 1.00 0.00 N ATOM 451 CA GLN A 33 5.045 -0.732 1.958 1.00 0.00 C ATOM 452 C GLN A 33 4.189 -1.692 2.778 1.00 0.00 C ATOM 453 O GLN A 33 4.313 -2.911 2.653 1.00 0.00 O ATOM 454 CB GLN A 33 6.223 -0.236 2.799 1.00 0.00 C ATOM 455 CG GLN A 33 7.437 0.157 1.972 1.00 0.00 C ATOM 456 CD GLN A 33 8.138 -1.039 1.360 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.546 -1.791 0.585 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.407 -1.223 1.706 1.00 0.00 N ATOM 0 H GLN A 33 4.711 1.301 1.572 1.00 0.00 H new ATOM 0 HA GLN A 33 5.428 -1.266 1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.902 0.623 3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.510 -1.017 3.503 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.127 0.837 1.178 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.140 0.702 2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.859 -0.575 2.352 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.930 -2.012 1.326 1.00 0.00 H new ATOM 467 N SER A 34 3.321 -1.135 3.617 1.00 0.00 N ATOM 468 CA SER A 34 2.448 -1.942 4.460 1.00 0.00 C ATOM 469 C SER A 34 1.769 -3.040 3.646 1.00 0.00 C ATOM 470 O SER A 34 1.636 -4.175 4.104 1.00 0.00 O ATOM 471 CB SER A 34 1.391 -1.060 5.128 1.00 0.00 C ATOM 472 OG SER A 34 1.994 -0.072 5.945 1.00 0.00 O ATOM 0 H SER A 34 3.204 -0.128 3.731 1.00 0.00 H new ATOM 0 HA SER A 34 3.060 -2.411 5.230 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.778 -0.581 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.725 -1.678 5.730 1.00 0.00 H new ATOM 0 HG SER A 34 1.298 0.480 6.359 1.00 0.00 H new ATOM 478 N HIS A 35 1.342 -2.693 2.436 1.00 0.00 N ATOM 479 CA HIS A 35 0.678 -3.648 1.557 1.00 0.00 C ATOM 480 C HIS A 35 1.694 -4.570 0.890 1.00 0.00 C ATOM 481 O HIS A 35 1.880 -4.531 -0.326 1.00 0.00 O ATOM 482 CB HIS A 35 -0.136 -2.912 0.492 1.00 0.00 C ATOM 483 CG HIS A 35 -1.144 -1.961 1.060 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.908 -2.249 2.171 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.511 -0.720 0.664 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.702 -1.226 2.434 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.481 -0.285 1.534 1.00 0.00 N ATOM 0 H HIS A 35 1.444 -1.758 2.042 1.00 0.00 H new ATOM 0 HA HIS A 35 0.005 -4.255 2.163 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.544 -2.362 -0.158 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.650 -3.644 -0.131 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.867 -3.116 2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.115 -0.173 -0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.411 -1.169 3.247 1.00 0.00 H new ATOM 495 N THR A 36 2.350 -5.401 1.695 1.00 0.00 N ATOM 496 CA THR A 36 3.348 -6.332 1.184 1.00 0.00 C ATOM 497 C THR A 36 3.104 -7.742 1.709 1.00 0.00 C ATOM 498 O THR A 36 4.041 -8.448 2.078 1.00 0.00 O ATOM 499 CB THR A 36 4.774 -5.893 1.568 1.00 0.00 C ATOM 500 OG1 THR A 36 4.833 -5.589 2.966 1.00 0.00 O ATOM 501 CG2 THR A 36 5.201 -4.676 0.761 1.00 0.00 C ATOM 0 H THR A 36 2.207 -5.448 2.704 1.00 0.00 H new ATOM 0 HA THR A 36 3.255 -6.331 0.098 1.00 0.00 H new ATOM 0 HB THR A 36 5.456 -6.714 1.346 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.637 -4.638 3.103 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.211 -4.384 1.049 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.183 -4.919 -0.301 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.516 -3.851 0.956 1.00 0.00 H new ATOM 509 N GLY A 37 1.838 -8.147 1.738 1.00 0.00 N ATOM 510 CA GLY A 37 1.494 -9.472 2.219 1.00 0.00 C ATOM 511 C GLY A 37 0.750 -9.436 3.539 1.00 0.00 C ATOM 512 O GLY A 37 1.349 -9.607 4.600 1.00 0.00 O ATOM 0 H GLY A 37 1.045 -7.581 1.437 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.880 -9.977 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.404 -10.061 2.335 1.00 0.00 H new ATOM 516 N GLU A 38 -0.558 -9.209 3.474 1.00 0.00 N ATOM 517 CA GLU A 38 -1.382 -9.148 4.675 1.00 0.00 C ATOM 518 C GLU A 38 -1.465 -10.514 5.349 1.00 0.00 C ATOM 519 O GLU A 38 -2.420 -11.263 5.143 1.00 0.00 O ATOM 520 CB GLU A 38 -2.788 -8.651 4.331 1.00 0.00 C ATOM 521 CG GLU A 38 -3.569 -8.150 5.535 1.00 0.00 C ATOM 522 CD GLU A 38 -4.928 -7.594 5.158 1.00 0.00 C ATOM 523 OE1 GLU A 38 -5.518 -8.087 4.174 1.00 0.00 O ATOM 524 OE2 GLU A 38 -5.401 -6.665 5.847 1.00 0.00 O ATOM 0 H GLU A 38 -1.069 -9.064 2.603 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.916 -8.448 5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.711 -7.847 3.599 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.345 -9.460 3.859 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.699 -8.967 6.245 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.992 -7.376 6.042 1.00 0.00 H new ATOM 531 N ARG A 39 -0.457 -10.832 6.155 1.00 0.00 N ATOM 532 CA ARG A 39 -0.414 -12.109 6.858 1.00 0.00 C ATOM 533 C ARG A 39 -0.428 -13.273 5.872 1.00 0.00 C ATOM 534 O ARG A 39 -1.090 -14.286 6.100 1.00 0.00 O ATOM 535 CB ARG A 39 -1.598 -12.226 7.819 1.00 0.00 C ATOM 536 CG ARG A 39 -1.537 -11.251 8.983 1.00 0.00 C ATOM 537 CD ARG A 39 -2.639 -11.522 9.995 1.00 0.00 C ATOM 538 NE ARG A 39 -2.444 -12.792 10.690 1.00 0.00 N ATOM 539 CZ ARG A 39 -1.674 -12.931 11.763 1.00 0.00 C ATOM 540 NH1 ARG A 39 -1.030 -11.885 12.262 1.00 0.00 N ATOM 541 NH2 ARG A 39 -1.546 -14.119 12.340 1.00 0.00 N ATOM 0 H ARG A 39 0.341 -10.223 6.337 1.00 0.00 H new ATOM 0 HA ARG A 39 0.514 -12.150 7.429 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.522 -12.060 7.265 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.639 -13.243 8.210 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.566 -11.327 9.472 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.627 -10.231 8.610 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.670 -10.711 10.723 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.603 -11.531 9.487 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.925 -13.617 10.332 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.125 -10.970 11.822 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.439 -11.995 13.086 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.039 -14.927 11.959 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.954 -14.225 13.164 1.00 0.00 H new ATOM 555 N HIS A 40 0.308 -13.121 4.775 1.00 0.00 N ATOM 556 CA HIS A 40 0.380 -14.160 3.754 1.00 0.00 C ATOM 557 C HIS A 40 1.831 -14.510 3.436 1.00 0.00 C ATOM 558 O HIS A 40 2.683 -13.628 3.327 1.00 0.00 O ATOM 559 CB HIS A 40 -0.337 -13.706 2.482 1.00 0.00 C ATOM 560 CG HIS A 40 0.086 -14.454 1.256 1.00 0.00 C ATOM 561 ND1 HIS A 40 0.605 -13.836 0.138 1.00 0.00 N ATOM 562 CD2 HIS A 40 0.067 -15.779 0.976 1.00 0.00 C ATOM 563 CE1 HIS A 40 0.885 -14.747 -0.777 1.00 0.00 C ATOM 564 NE2 HIS A 40 0.568 -15.934 -0.293 1.00 0.00 N ATOM 0 H HIS A 40 0.862 -12.289 4.571 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.114 -15.051 4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.412 -13.826 2.618 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.152 -12.643 2.331 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.278 -16.567 1.629 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.302 -14.554 -1.754 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.678 -16.822 -0.783 1.00 0.00 H new ATOM 572 N SER A 41 2.105 -15.802 3.291 1.00 0.00 N ATOM 573 CA SER A 41 3.454 -16.269 2.991 1.00 0.00 C ATOM 574 C SER A 41 3.433 -17.714 2.502 1.00 0.00 C ATOM 575 O SER A 41 2.420 -18.403 2.612 1.00 0.00 O ATOM 576 CB SER A 41 4.345 -16.150 4.229 1.00 0.00 C ATOM 577 OG SER A 41 3.975 -17.098 5.216 1.00 0.00 O ATOM 0 H SER A 41 1.411 -16.545 3.376 1.00 0.00 H new ATOM 0 HA SER A 41 3.861 -15.642 2.198 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.387 -16.301 3.947 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.269 -15.143 4.640 1.00 0.00 H new ATOM 0 HG SER A 41 4.560 -17.003 5.996 1.00 0.00 H new ATOM 583 N GLY A 42 4.561 -18.166 1.961 1.00 0.00 N ATOM 584 CA GLY A 42 4.651 -19.525 1.463 1.00 0.00 C ATOM 585 C GLY A 42 5.170 -20.493 2.509 1.00 0.00 C ATOM 586 O GLY A 42 4.404 -21.196 3.168 1.00 0.00 O ATOM 0 H GLY A 42 5.413 -17.615 1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.667 -19.851 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.308 -19.547 0.594 1.00 0.00 H new ATOM 590 N PRO A 43 6.500 -20.538 2.671 1.00 0.00 N ATOM 591 CA PRO A 43 7.150 -21.424 3.642 1.00 0.00 C ATOM 592 C PRO A 43 6.891 -20.994 5.082 1.00 0.00 C ATOM 593 O PRO A 43 6.331 -19.927 5.330 1.00 0.00 O ATOM 594 CB PRO A 43 8.637 -21.291 3.303 1.00 0.00 C ATOM 595 CG PRO A 43 8.761 -19.953 2.662 1.00 0.00 C ATOM 596 CD PRO A 43 7.473 -19.728 1.919 1.00 0.00 C ATOM 0 HA PRO A 43 6.774 -22.445 3.578 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.255 -21.360 4.198 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.962 -22.084 2.630 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.921 -19.176 3.409 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.613 -19.923 1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.195 -18.674 1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.547 -20.050 0.880 1.00 0.00 H new ATOM 604 N SER A 44 7.302 -21.833 6.028 1.00 0.00 N ATOM 605 CA SER A 44 7.111 -21.541 7.443 1.00 0.00 C ATOM 606 C SER A 44 5.627 -21.433 7.781 1.00 0.00 C ATOM 607 O SER A 44 5.211 -20.544 8.522 1.00 0.00 O ATOM 608 CB SER A 44 7.827 -20.242 7.819 1.00 0.00 C ATOM 609 OG SER A 44 9.231 -20.375 7.683 1.00 0.00 O ATOM 0 H SER A 44 7.769 -22.720 5.840 1.00 0.00 H new ATOM 0 HA SER A 44 7.538 -22.363 8.018 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.472 -19.431 7.183 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.582 -19.972 8.846 1.00 0.00 H new ATOM 0 HG SER A 44 9.665 -19.531 7.928 1.00 0.00 H new ATOM 615 N SER A 45 4.834 -22.347 7.230 1.00 0.00 N ATOM 616 CA SER A 45 3.395 -22.354 7.469 1.00 0.00 C ATOM 617 C SER A 45 3.010 -23.468 8.437 1.00 0.00 C ATOM 618 O SER A 45 3.210 -24.649 8.153 1.00 0.00 O ATOM 619 CB SER A 45 2.639 -22.524 6.150 1.00 0.00 C ATOM 620 OG SER A 45 1.253 -22.710 6.377 1.00 0.00 O ATOM 0 H SER A 45 5.163 -23.092 6.616 1.00 0.00 H new ATOM 0 HA SER A 45 3.121 -21.398 7.916 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.793 -21.646 5.523 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.039 -23.379 5.605 1.00 0.00 H new ATOM 0 HG SER A 45 0.792 -22.815 5.519 1.00 0.00 H new ATOM 626 N GLY A 46 2.457 -23.084 9.583 1.00 0.00 N ATOM 627 CA GLY A 46 2.053 -24.061 10.576 1.00 0.00 C ATOM 628 C GLY A 46 1.113 -23.479 11.614 1.00 0.00 C ATOM 629 O GLY A 46 1.584 -22.968 12.628 1.00 0.00 O ATOM 0 H GLY A 46 2.282 -22.113 9.841 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.566 -24.900 10.079 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.939 -24.456 11.073 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 -3.598 1.484 1.380 1.00 0.00 ZN