USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 13 HIS :FLIP no HE2:sc= -9.64! C(o=-19!,f=-13!) USER MOD Set 1.2: A 25 ASN :FLIP amide:sc= -3.16! C(o=-15!,f=-13!) USER MOD Set 2.1: A 23 SER OG : rot 180:sc=-0.00262 USER MOD Set 2.2: A 27 GLN : amide:sc= -1.42 K(o=-1.4,f=-5.2!) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0799 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -56:sc= 0.0872 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0315 (180deg=-0.349) USER MOD Single : A 21 SER OG : rot -90:sc= -0.211 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.187 K(o=-0.19,f=-2!) USER MOD Single : A 36 THR OG1 : rot -61:sc= 0.772 USER MOD Single : A 39 ASN : amide:sc= -11.5! C(o=-12!,f=-27!) 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 24.719 -1.401 1.090 1.00 0.00 N ATOM 2 CA GLY A 1 24.682 -2.698 1.740 1.00 0.00 C ATOM 3 C GLY A 1 23.267 -3.173 2.003 1.00 0.00 C ATOM 4 O GLY A 1 22.305 -2.446 1.759 1.00 0.00 O ATOM 0 H1 GLY A 1 25.143 -1.498 0.145 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.751 -1.031 0.999 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.289 -0.743 1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.197 -3.429 1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.225 -2.644 2.683 1.00 0.00 H new ATOM 8 N SER A 2 23.140 -4.399 2.501 1.00 0.00 N ATOM 9 CA SER A 2 21.831 -4.974 2.793 1.00 0.00 C ATOM 10 C SER A 2 20.871 -3.906 3.307 1.00 0.00 C ATOM 11 O SER A 2 21.087 -3.320 4.367 1.00 0.00 O ATOM 12 CB SER A 2 21.962 -6.097 3.824 1.00 0.00 C ATOM 13 OG SER A 2 22.221 -7.340 3.194 1.00 0.00 O ATOM 0 H SER A 2 23.927 -5.013 2.711 1.00 0.00 H new ATOM 0 HA SER A 2 21.428 -5.385 1.868 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.768 -5.864 4.520 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.045 -6.166 4.409 1.00 0.00 H new ATOM 0 HG SER A 2 22.302 -8.041 3.874 1.00 0.00 H new ATOM 19 N SER A 3 19.810 -3.658 2.546 1.00 0.00 N ATOM 20 CA SER A 3 18.817 -2.657 2.921 1.00 0.00 C ATOM 21 C SER A 3 17.509 -3.321 3.342 1.00 0.00 C ATOM 22 O SER A 3 16.425 -2.860 2.990 1.00 0.00 O ATOM 23 CB SER A 3 18.563 -1.698 1.757 1.00 0.00 C ATOM 24 OG SER A 3 17.921 -0.515 2.201 1.00 0.00 O ATOM 0 H SER A 3 19.615 -4.136 1.666 1.00 0.00 H new ATOM 0 HA SER A 3 19.208 -2.093 3.768 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.509 -1.444 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.946 -2.190 1.005 1.00 0.00 H new ATOM 0 HG SER A 3 17.092 -0.748 2.669 1.00 0.00 H new ATOM 30 N GLY A 4 17.622 -4.408 4.100 1.00 0.00 N ATOM 31 CA GLY A 4 16.442 -5.118 4.558 1.00 0.00 C ATOM 32 C GLY A 4 16.540 -6.613 4.327 1.00 0.00 C ATOM 33 O GLY A 4 17.588 -7.119 3.927 1.00 0.00 O ATOM 0 H GLY A 4 18.509 -4.809 4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.296 -4.926 5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.564 -4.730 4.041 1.00 0.00 H new ATOM 37 N SER A 5 15.445 -7.323 4.581 1.00 0.00 N ATOM 38 CA SER A 5 15.413 -8.770 4.404 1.00 0.00 C ATOM 39 C SER A 5 14.416 -9.162 3.319 1.00 0.00 C ATOM 40 O SER A 5 13.645 -8.332 2.839 1.00 0.00 O ATOM 41 CB SER A 5 15.048 -9.458 5.721 1.00 0.00 C ATOM 42 OG SER A 5 13.699 -9.203 6.073 1.00 0.00 O ATOM 0 H SER A 5 14.568 -6.919 4.910 1.00 0.00 H new ATOM 0 HA SER A 5 16.406 -9.096 4.095 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.206 -10.533 5.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.707 -9.105 6.514 1.00 0.00 H new ATOM 0 HG SER A 5 13.490 -9.655 6.917 1.00 0.00 H new ATOM 48 N SER A 6 14.438 -10.435 2.936 1.00 0.00 N ATOM 49 CA SER A 6 13.539 -10.939 1.904 1.00 0.00 C ATOM 50 C SER A 6 12.425 -11.782 2.519 1.00 0.00 C ATOM 51 O SER A 6 12.607 -12.404 3.564 1.00 0.00 O ATOM 52 CB SER A 6 14.317 -11.769 0.881 1.00 0.00 C ATOM 53 OG SER A 6 13.440 -12.533 0.071 1.00 0.00 O ATOM 0 H SER A 6 15.069 -11.136 3.325 1.00 0.00 H new ATOM 0 HA SER A 6 13.088 -10.084 1.400 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.916 -11.109 0.253 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.010 -12.432 1.398 1.00 0.00 H new ATOM 0 HG SER A 6 13.961 -13.053 -0.576 1.00 0.00 H new ATOM 59 N GLY A 7 11.271 -11.797 1.859 1.00 0.00 N ATOM 60 CA GLY A 7 10.144 -12.566 2.354 1.00 0.00 C ATOM 61 C GLY A 7 9.357 -11.824 3.416 1.00 0.00 C ATOM 62 O GLY A 7 9.044 -12.378 4.470 1.00 0.00 O ATOM 0 H GLY A 7 11.096 -11.291 0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.483 -12.813 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.504 -13.509 2.766 1.00 0.00 H new ATOM 66 N THR A 8 9.036 -10.564 3.139 1.00 0.00 N ATOM 67 CA THR A 8 8.283 -9.743 4.079 1.00 0.00 C ATOM 68 C THR A 8 7.148 -9.005 3.379 1.00 0.00 C ATOM 69 O THR A 8 7.277 -8.602 2.223 1.00 0.00 O ATOM 70 CB THR A 8 9.192 -8.716 4.781 1.00 0.00 C ATOM 71 OG1 THR A 8 9.914 -7.955 3.807 1.00 0.00 O ATOM 72 CG2 THR A 8 10.170 -9.410 5.717 1.00 0.00 C ATOM 0 H THR A 8 9.286 -10.090 2.271 1.00 0.00 H new ATOM 0 HA THR A 8 7.866 -10.419 4.825 1.00 0.00 H new ATOM 0 HB THR A 8 8.563 -8.048 5.369 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.488 -7.303 4.261 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.801 -8.665 6.201 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.617 -9.965 6.475 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.794 -10.098 5.146 1.00 0.00 H new ATOM 80 N GLY A 9 6.036 -8.830 4.086 1.00 0.00 N ATOM 81 CA GLY A 9 4.894 -8.140 3.515 1.00 0.00 C ATOM 82 C GLY A 9 4.144 -8.993 2.511 1.00 0.00 C ATOM 83 O GLY A 9 4.066 -8.649 1.332 1.00 0.00 O ATOM 0 H GLY A 9 5.905 -9.154 5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.215 -7.844 4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.232 -7.225 3.029 1.00 0.00 H new ATOM 87 N GLU A 10 3.592 -10.108 2.979 1.00 0.00 N ATOM 88 CA GLU A 10 2.846 -11.013 2.113 1.00 0.00 C ATOM 89 C GLU A 10 1.363 -10.654 2.099 1.00 0.00 C ATOM 90 O GLU A 10 0.543 -11.330 2.721 1.00 0.00 O ATOM 91 CB GLU A 10 3.028 -12.461 2.572 1.00 0.00 C ATOM 92 CG GLU A 10 2.794 -13.482 1.473 1.00 0.00 C ATOM 93 CD GLU A 10 3.151 -14.893 1.901 1.00 0.00 C ATOM 94 OE1 GLU A 10 2.689 -15.319 2.980 1.00 0.00 O ATOM 95 OE2 GLU A 10 3.891 -15.569 1.158 1.00 0.00 O ATOM 0 H GLU A 10 3.647 -10.406 3.953 1.00 0.00 H new ATOM 0 HA GLU A 10 3.236 -10.909 1.101 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.038 -12.585 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.341 -12.661 3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.747 -13.452 1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.386 -13.211 0.599 1.00 0.00 H new ATOM 102 N LYS A 11 1.025 -9.585 1.386 1.00 0.00 N ATOM 103 CA LYS A 11 -0.359 -9.136 1.289 1.00 0.00 C ATOM 104 C LYS A 11 -0.693 -8.708 -0.136 1.00 0.00 C ATOM 105 O LYS A 11 0.173 -8.289 -0.904 1.00 0.00 O ATOM 106 CB LYS A 11 -0.607 -7.973 2.254 1.00 0.00 C ATOM 107 CG LYS A 11 -0.041 -8.205 3.644 1.00 0.00 C ATOM 108 CD LYS A 11 -0.940 -9.111 4.468 1.00 0.00 C ATOM 109 CE LYS A 11 -0.567 -9.075 5.942 1.00 0.00 C ATOM 110 NZ LYS A 11 0.487 -10.074 6.272 1.00 0.00 N ATOM 0 H LYS A 11 1.691 -9.013 0.867 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.006 -9.970 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.167 -7.067 1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.680 -7.799 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.951 -8.650 3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.079 -7.249 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.978 -8.803 4.347 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.866 -10.133 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.216 -8.077 6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.453 -9.269 6.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.713 -10.018 7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.143 -11.029 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.342 -9.874 5.715 1.00 0.00 H new ATOM 124 N PRO A 12 -1.980 -8.814 -0.500 1.00 0.00 N ATOM 125 CA PRO A 12 -2.459 -8.441 -1.834 1.00 0.00 C ATOM 126 C PRO A 12 -2.416 -6.934 -2.065 1.00 0.00 C ATOM 127 O PRO A 12 -2.874 -6.441 -3.096 1.00 0.00 O ATOM 128 CB PRO A 12 -3.905 -8.943 -1.845 1.00 0.00 C ATOM 129 CG PRO A 12 -4.309 -8.965 -0.412 1.00 0.00 C ATOM 130 CD PRO A 12 -3.067 -9.306 0.364 1.00 0.00 C ATOM 0 HA PRO A 12 -1.840 -8.867 -2.623 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.548 -8.284 -2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.976 -9.935 -2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.708 -7.998 -0.104 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.092 -9.703 -0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.056 -8.820 1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.986 -10.378 0.541 1.00 0.00 H new ATOM 138 N HIS A 13 -1.862 -6.208 -1.100 1.00 0.00 N ATOM 139 CA HIS A 13 -1.758 -4.756 -1.199 1.00 0.00 C ATOM 140 C HIS A 13 -0.499 -4.252 -0.499 1.00 0.00 C ATOM 141 O HIS A 13 -0.438 -4.205 0.729 1.00 0.00 O ATOM 142 CB HIS A 13 -2.994 -4.093 -0.591 1.00 0.00 C ATOM 143 CG HIS A 13 -4.269 -4.439 -1.297 1.00 0.00 C ATOM 144 ND1 HIS A 13 -5.317 -5.202 -0.908 1.00 0.00 N flip ATOM 145 CD2 HIS A 13 -4.575 -3.986 -2.563 1.00 0.00 C flip ATOM 146 CE1 HIS A 13 -6.229 -5.194 -1.935 1.00 0.00 C flip ATOM 147 NE2 HIS A 13 -5.758 -4.453 -2.921 1.00 0.00 N flip ATOM 0 H HIS A 13 -1.478 -6.601 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.695 -4.492 -2.255 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.076 -4.388 0.455 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.861 -3.011 -0.608 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.412 -5.692 -0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.946 -3.349 -3.167 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.178 -5.710 -1.936 1.00 0.00 H new ATOM 155 N GLU A 14 0.502 -3.878 -1.290 1.00 0.00 N ATOM 156 CA GLU A 14 1.759 -3.379 -0.745 1.00 0.00 C ATOM 157 C GLU A 14 1.911 -1.884 -1.008 1.00 0.00 C ATOM 158 O GLU A 14 1.420 -1.365 -2.011 1.00 0.00 O ATOM 159 CB GLU A 14 2.940 -4.138 -1.353 1.00 0.00 C ATOM 160 CG GLU A 14 4.136 -4.250 -0.421 1.00 0.00 C ATOM 161 CD GLU A 14 5.107 -5.334 -0.846 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.650 -6.362 -1.387 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.326 -5.153 -0.638 1.00 0.00 O ATOM 0 H GLU A 14 0.467 -3.911 -2.309 1.00 0.00 H new ATOM 0 HA GLU A 14 1.748 -3.541 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.613 -5.139 -1.632 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.250 -3.637 -2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.657 -3.293 -0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.786 -4.457 0.590 1.00 0.00 H new ATOM 170 N CYS A 15 2.595 -1.196 -0.100 1.00 0.00 N ATOM 171 CA CYS A 15 2.812 0.240 -0.232 1.00 0.00 C ATOM 172 C CYS A 15 4.162 0.528 -0.882 1.00 0.00 C ATOM 173 O CYS A 15 5.213 0.250 -0.305 1.00 0.00 O ATOM 174 CB CYS A 15 2.739 0.915 1.139 1.00 0.00 C ATOM 175 SG CYS A 15 2.646 2.733 1.067 1.00 0.00 S ATOM 0 H CYS A 15 3.009 -1.610 0.735 1.00 0.00 H new ATOM 0 HA CYS A 15 2.027 0.644 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.866 0.538 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.616 0.629 1.720 1.00 0.00 H new ATOM 180 N ARG A 16 4.125 1.088 -2.087 1.00 0.00 N ATOM 181 CA ARG A 16 5.345 1.413 -2.817 1.00 0.00 C ATOM 182 C ARG A 16 6.032 2.633 -2.210 1.00 0.00 C ATOM 183 O ARG A 16 7.168 2.953 -2.556 1.00 0.00 O ATOM 184 CB ARG A 16 5.029 1.674 -4.291 1.00 0.00 C ATOM 185 CG ARG A 16 5.096 0.427 -5.157 1.00 0.00 C ATOM 186 CD ARG A 16 6.520 0.135 -5.604 1.00 0.00 C ATOM 187 NE ARG A 16 6.566 -0.878 -6.656 1.00 0.00 N ATOM 188 CZ ARG A 16 6.399 -0.606 -7.945 1.00 0.00 C ATOM 189 NH1 ARG A 16 6.174 0.639 -8.340 1.00 0.00 N ATOM 190 NH2 ARG A 16 6.455 -1.582 -8.843 1.00 0.00 N ATOM 0 H ARG A 16 3.263 1.326 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 16 6.021 0.561 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.032 2.107 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.729 2.414 -4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.706 -0.425 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.458 0.555 -6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.982 1.054 -5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.106 -0.203 -4.749 1.00 0.00 H new ATOM 0 HE ARG A 16 6.736 -1.847 -6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.129 1.392 -7.653 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.046 0.844 -9.331 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.626 -2.542 -8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.327 -1.372 -9.833 1.00 0.00 H new ATOM 204 N GLU A 17 5.333 3.310 -1.303 1.00 0.00 N ATOM 205 CA GLU A 17 5.877 4.495 -0.650 1.00 0.00 C ATOM 206 C GLU A 17 6.923 4.110 0.393 1.00 0.00 C ATOM 207 O GLU A 17 8.041 4.626 0.387 1.00 0.00 O ATOM 208 CB GLU A 17 4.755 5.300 0.010 1.00 0.00 C ATOM 209 CG GLU A 17 3.652 5.707 -0.952 1.00 0.00 C ATOM 210 CD GLU A 17 4.119 6.716 -1.983 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.032 7.508 -1.668 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.572 6.713 -3.105 1.00 0.00 O ATOM 0 H GLU A 17 4.391 3.058 -1.005 1.00 0.00 H new ATOM 0 HA GLU A 17 6.357 5.110 -1.411 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.322 4.710 0.817 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.180 6.196 0.463 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.275 4.821 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.820 6.129 -0.388 1.00 0.00 H new ATOM 219 N CYS A 18 6.551 3.201 1.287 1.00 0.00 N ATOM 220 CA CYS A 18 7.455 2.746 2.337 1.00 0.00 C ATOM 221 C CYS A 18 7.755 1.257 2.190 1.00 0.00 C ATOM 222 O CYS A 18 8.899 0.827 2.330 1.00 0.00 O ATOM 223 CB CYS A 18 6.848 3.021 3.715 1.00 0.00 C ATOM 224 SG CYS A 18 5.250 2.196 4.002 1.00 0.00 S ATOM 0 H CYS A 18 5.629 2.764 1.306 1.00 0.00 H new ATOM 0 HA CYS A 18 8.390 3.298 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.553 2.700 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.716 4.096 3.834 1.00 0.00 H new ATOM 229 N GLY A 19 6.718 0.475 1.905 1.00 0.00 N ATOM 230 CA GLY A 19 6.891 -0.957 1.743 1.00 0.00 C ATOM 231 C GLY A 19 5.973 -1.757 2.645 1.00 0.00 C ATOM 232 O GLY A 19 6.177 -2.955 2.846 1.00 0.00 O ATOM 0 H GLY A 19 5.761 0.808 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.701 -1.228 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.927 -1.221 1.957 1.00 0.00 H new ATOM 236 N LYS A 20 4.958 -1.096 3.192 1.00 0.00 N ATOM 237 CA LYS A 20 4.005 -1.752 4.078 1.00 0.00 C ATOM 238 C LYS A 20 3.127 -2.730 3.303 1.00 0.00 C ATOM 239 O LYS A 20 3.167 -2.776 2.074 1.00 0.00 O ATOM 240 CB LYS A 20 3.130 -0.711 4.780 1.00 0.00 C ATOM 241 CG LYS A 20 3.713 -0.211 6.090 1.00 0.00 C ATOM 242 CD LYS A 20 2.622 0.189 7.069 1.00 0.00 C ATOM 243 CE LYS A 20 2.029 -1.023 7.770 1.00 0.00 C ATOM 244 NZ LYS A 20 3.012 -1.673 8.680 1.00 0.00 N ATOM 0 H LYS A 20 4.775 -0.105 3.036 1.00 0.00 H new ATOM 0 HA LYS A 20 4.567 -2.310 4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.981 0.137 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.148 -1.143 4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.334 -0.989 6.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.362 0.643 5.898 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.031 0.875 7.811 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.835 0.725 6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.151 -0.719 8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.691 -1.744 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.506 -2.245 9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.645 -2.286 8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.573 -0.943 9.164 1.00 0.00 H new ATOM 258 N SER A 21 2.334 -3.511 4.031 1.00 0.00 N ATOM 259 CA SER A 21 1.448 -4.490 3.412 1.00 0.00 C ATOM 260 C SER A 21 0.115 -4.560 4.151 1.00 0.00 C ATOM 261 O SER A 21 0.073 -4.551 5.382 1.00 0.00 O ATOM 262 CB SER A 21 2.109 -5.869 3.397 1.00 0.00 C ATOM 263 OG SER A 21 2.272 -6.371 4.712 1.00 0.00 O ATOM 0 H SER A 21 2.287 -3.485 5.050 1.00 0.00 H new ATOM 0 HA SER A 21 1.258 -4.175 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.502 -6.561 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.080 -5.805 2.906 1.00 0.00 H new ATOM 0 HG SER A 21 3.142 -6.090 5.064 1.00 0.00 H new ATOM 269 N PHE A 22 -0.973 -4.630 3.391 1.00 0.00 N ATOM 270 CA PHE A 22 -2.308 -4.700 3.972 1.00 0.00 C ATOM 271 C PHE A 22 -3.134 -5.797 3.306 1.00 0.00 C ATOM 272 O PHE A 22 -3.207 -5.876 2.080 1.00 0.00 O ATOM 273 CB PHE A 22 -3.021 -3.354 3.832 1.00 0.00 C ATOM 274 CG PHE A 22 -2.209 -2.191 4.328 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.135 -1.716 3.593 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.520 -1.574 5.529 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.386 -0.647 4.048 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.775 -0.505 5.988 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.707 -0.040 5.247 1.00 0.00 C ATOM 0 H PHE A 22 -0.956 -4.640 2.371 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.204 -4.939 5.030 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.271 -3.192 2.784 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.961 -3.391 4.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.880 -2.186 2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.355 -1.933 6.113 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.450 -0.286 3.467 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.028 -0.033 6.926 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.124 0.796 5.604 1.00 0.00 H new ATOM 289 N SER A 23 -3.753 -6.642 4.124 1.00 0.00 N ATOM 290 CA SER A 23 -4.570 -7.738 3.615 1.00 0.00 C ATOM 291 C SER A 23 -5.667 -7.215 2.692 1.00 0.00 C ATOM 292 O SER A 23 -6.103 -7.907 1.772 1.00 0.00 O ATOM 293 CB SER A 23 -5.193 -8.519 4.774 1.00 0.00 C ATOM 294 OG SER A 23 -5.737 -7.642 5.746 1.00 0.00 O ATOM 0 H SER A 23 -3.705 -6.589 5.141 1.00 0.00 H new ATOM 0 HA SER A 23 -3.924 -8.404 3.043 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.975 -9.177 4.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.438 -9.155 5.236 1.00 0.00 H new ATOM 0 HG SER A 23 -6.130 -8.165 6.475 1.00 0.00 H new ATOM 300 N PHE A 24 -6.108 -5.987 2.945 1.00 0.00 N ATOM 301 CA PHE A 24 -7.155 -5.370 2.139 1.00 0.00 C ATOM 302 C PHE A 24 -6.668 -4.059 1.527 1.00 0.00 C ATOM 303 O PHE A 24 -5.777 -3.404 2.066 1.00 0.00 O ATOM 304 CB PHE A 24 -8.401 -5.117 2.989 1.00 0.00 C ATOM 305 CG PHE A 24 -9.205 -6.357 3.259 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.714 -7.349 4.093 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.451 -6.530 2.679 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.451 -8.491 4.341 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.193 -7.670 2.925 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.693 -8.651 3.758 1.00 0.00 C ATOM 0 H PHE A 24 -5.757 -5.400 3.701 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.409 -6.056 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.099 -4.675 3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.033 -4.387 2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.745 -7.228 4.554 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.847 -5.765 2.027 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.056 -9.258 4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.163 -7.793 2.466 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.272 -9.542 3.953 1.00 0.00 H new ATOM 320 N ASN A 25 -7.260 -3.685 0.398 1.00 0.00 N ATOM 321 CA ASN A 25 -6.887 -2.453 -0.289 1.00 0.00 C ATOM 322 C ASN A 25 -7.292 -1.231 0.528 1.00 0.00 C ATOM 323 O ASN A 25 -6.449 -0.419 0.909 1.00 0.00 O ATOM 324 CB ASN A 25 -7.541 -2.397 -1.671 1.00 0.00 C ATOM 325 CG ASN A 25 -6.712 -1.616 -2.672 1.00 0.00 C ATOM 326 OD1 ASN A 25 -6.270 -0.428 -2.275 1.00 0.00 O flip ATOM 327 ND2 ASN A 25 -6.471 -2.075 -3.788 1.00 0.00 N flip ATOM 0 H ASN A 25 -8.000 -4.217 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.803 -2.446 -0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.691 -3.412 -2.040 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.527 -1.940 -1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.831 -2.992 -4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.911 -1.538 -4.450 1.00 0.00 H new ATOM 334 N SER A 26 -8.588 -1.106 0.794 1.00 0.00 N ATOM 335 CA SER A 26 -9.106 0.019 1.564 1.00 0.00 C ATOM 336 C SER A 26 -8.107 0.453 2.632 1.00 0.00 C ATOM 337 O SER A 26 -7.936 1.644 2.888 1.00 0.00 O ATOM 338 CB SER A 26 -10.439 -0.353 2.217 1.00 0.00 C ATOM 339 OG SER A 26 -10.311 -1.522 3.007 1.00 0.00 O ATOM 0 H SER A 26 -9.299 -1.770 0.488 1.00 0.00 H new ATOM 0 HA SER A 26 -9.265 0.853 0.880 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.786 0.473 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.193 -0.512 1.446 1.00 0.00 H new ATOM 0 HG SER A 26 -11.176 -1.738 3.415 1.00 0.00 H new ATOM 345 N GLN A 27 -7.451 -0.523 3.251 1.00 0.00 N ATOM 346 CA GLN A 27 -6.469 -0.243 4.292 1.00 0.00 C ATOM 347 C GLN A 27 -5.270 0.506 3.721 1.00 0.00 C ATOM 348 O GLN A 27 -5.020 1.660 4.074 1.00 0.00 O ATOM 349 CB GLN A 27 -6.007 -1.544 4.950 1.00 0.00 C ATOM 350 CG GLN A 27 -7.148 -2.393 5.487 1.00 0.00 C ATOM 351 CD GLN A 27 -6.663 -3.646 6.189 1.00 0.00 C ATOM 352 OE1 GLN A 27 -7.135 -4.749 5.913 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.714 -3.482 7.104 1.00 0.00 N ATOM 0 H GLN A 27 -7.582 -1.514 3.050 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.943 0.387 5.044 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.441 -2.128 4.224 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.326 -1.306 5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.742 -1.799 6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.805 -2.674 4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.351 -2.549 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.348 -4.289 7.609 1.00 0.00 H new ATOM 362 N LEU A 28 -4.530 -0.156 2.838 1.00 0.00 N ATOM 363 CA LEU A 28 -3.356 0.447 2.218 1.00 0.00 C ATOM 364 C LEU A 28 -3.649 1.876 1.771 1.00 0.00 C ATOM 365 O LEU A 28 -2.763 2.731 1.770 1.00 0.00 O ATOM 366 CB LEU A 28 -2.899 -0.390 1.023 1.00 0.00 C ATOM 367 CG LEU A 28 -1.840 0.247 0.123 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.581 0.557 0.917 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.520 -0.666 -1.052 1.00 0.00 C ATOM 0 H LEU A 28 -4.723 -1.111 2.535 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.558 0.475 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.508 -1.337 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.772 -0.624 0.414 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.238 1.183 -0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.161 1.010 0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.821 1.249 1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.179 -0.365 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.764 -0.197 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.142 -1.618 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.424 -0.838 -1.636 1.00 0.00 H new ATOM 381 N ILE A 29 -4.898 2.127 1.392 1.00 0.00 N ATOM 382 CA ILE A 29 -5.309 3.452 0.946 1.00 0.00 C ATOM 383 C ILE A 29 -5.317 4.444 2.104 1.00 0.00 C ATOM 384 O ILE A 29 -4.864 5.580 1.966 1.00 0.00 O ATOM 385 CB ILE A 29 -6.707 3.421 0.301 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.801 2.275 -0.709 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.011 4.752 -0.369 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.357 2.661 -2.103 1.00 0.00 C ATOM 0 H ILE A 29 -5.642 1.430 1.385 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.582 3.773 0.201 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.448 3.253 1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.191 1.442 -0.359 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.831 1.920 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.003 4.714 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.981 5.549 0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.268 4.948 -1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.450 1.801 -2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.983 3.473 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.317 2.988 -2.076 1.00 0.00 H new ATOM 400 N VAL A 30 -5.835 4.006 3.247 1.00 0.00 N ATOM 401 CA VAL A 30 -5.900 4.854 4.432 1.00 0.00 C ATOM 402 C VAL A 30 -4.506 5.149 4.974 1.00 0.00 C ATOM 403 O VAL A 30 -4.286 6.167 5.630 1.00 0.00 O ATOM 404 CB VAL A 30 -6.744 4.203 5.543 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.689 5.037 6.814 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.181 4.015 5.080 1.00 0.00 C ATOM 0 H VAL A 30 -6.216 3.069 3.378 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.373 5.788 4.127 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.327 3.221 5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.291 4.561 7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.656 5.114 7.154 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.080 6.034 6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.763 3.554 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.612 4.984 4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.199 3.372 4.200 1.00 0.00 H new ATOM 416 N HIS A 31 -3.566 4.252 4.694 1.00 0.00 N ATOM 417 CA HIS A 31 -2.191 4.416 5.153 1.00 0.00 C ATOM 418 C HIS A 31 -1.417 5.347 4.225 1.00 0.00 C ATOM 419 O HIS A 31 -0.746 6.273 4.680 1.00 0.00 O ATOM 420 CB HIS A 31 -1.492 3.058 5.232 1.00 0.00 C ATOM 421 CG HIS A 31 0.002 3.150 5.169 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.777 3.549 6.237 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.863 2.889 4.158 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.050 3.531 5.885 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.130 3.134 4.628 1.00 0.00 N ATOM 0 H HIS A 31 -3.731 3.404 4.152 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.216 4.861 6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.779 2.564 6.160 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.844 2.429 4.414 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.423 3.816 7.155 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.602 2.551 3.166 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.884 3.796 6.518 1.00 0.00 H new ATOM 433 N GLN A 32 -1.515 5.095 2.924 1.00 0.00 N ATOM 434 CA GLN A 32 -0.822 5.910 1.934 1.00 0.00 C ATOM 435 C GLN A 32 -1.108 7.392 2.152 1.00 0.00 C ATOM 436 O GLN A 32 -0.317 8.251 1.763 1.00 0.00 O ATOM 437 CB GLN A 32 -1.240 5.500 0.521 1.00 0.00 C ATOM 438 CG GLN A 32 -0.500 4.280 -0.003 1.00 0.00 C ATOM 439 CD GLN A 32 -0.472 4.221 -1.518 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.649 5.235 -2.194 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.251 3.029 -2.060 1.00 0.00 N ATOM 0 H GLN A 32 -2.068 4.333 2.531 1.00 0.00 H new ATOM 0 HA GLN A 32 0.249 5.745 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.311 5.296 0.513 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.069 6.337 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.522 4.289 0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.975 3.378 0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.109 2.215 -1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.223 2.927 -3.075 1.00 0.00 H new ATOM 450 N ARG A 33 -2.245 7.684 2.776 1.00 0.00 N ATOM 451 CA ARG A 33 -2.637 9.062 3.045 1.00 0.00 C ATOM 452 C ARG A 33 -1.626 9.747 3.960 1.00 0.00 C ATOM 453 O ARG A 33 -1.698 10.955 4.187 1.00 0.00 O ATOM 454 CB ARG A 33 -4.027 9.105 3.681 1.00 0.00 C ATOM 455 CG ARG A 33 -4.973 8.041 3.149 1.00 0.00 C ATOM 456 CD ARG A 33 -6.416 8.340 3.526 1.00 0.00 C ATOM 457 NE ARG A 33 -6.586 8.482 4.969 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.756 8.357 5.587 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.852 8.089 4.891 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.830 8.500 6.904 1.00 0.00 N ATOM 0 H ARG A 33 -2.911 6.984 3.105 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.663 9.597 2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.928 8.984 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.466 10.088 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.884 7.983 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.687 7.067 3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.738 9.256 3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.059 7.539 3.162 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.762 8.688 5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.799 7.978 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.749 7.994 5.368 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.989 8.706 7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.728 8.404 7.378 1.00 0.00 H new ATOM 474 N ILE A 34 -0.685 8.967 4.482 1.00 0.00 N ATOM 475 CA ILE A 34 0.340 9.498 5.371 1.00 0.00 C ATOM 476 C ILE A 34 1.527 10.038 4.581 1.00 0.00 C ATOM 477 O ILE A 34 2.244 10.925 5.046 1.00 0.00 O ATOM 478 CB ILE A 34 0.840 8.426 6.358 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.824 7.482 5.664 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.334 7.647 6.933 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.416 6.441 6.588 1.00 0.00 C ATOM 0 H ILE A 34 -0.612 7.965 4.304 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.120 10.311 5.932 1.00 0.00 H new ATOM 0 HB ILE A 34 1.359 8.922 7.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.314 6.979 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.631 8.069 5.227 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.035 6.893 7.629 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.001 8.330 7.459 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.878 7.159 6.124 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.104 5.807 6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.954 6.936 7.396 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.617 5.829 7.006 1.00 0.00 H new ATOM 493 N HIS A 35 1.728 9.499 3.383 1.00 0.00 N ATOM 494 CA HIS A 35 2.827 9.929 2.526 1.00 0.00 C ATOM 495 C HIS A 35 2.467 11.212 1.783 1.00 0.00 C ATOM 496 O HIS A 35 3.326 12.057 1.528 1.00 0.00 O ATOM 497 CB HIS A 35 3.183 8.828 1.526 1.00 0.00 C ATOM 498 CG HIS A 35 3.723 7.588 2.167 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.964 7.529 2.766 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.183 6.354 2.303 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.165 6.313 3.240 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.099 5.580 2.973 1.00 0.00 N ATOM 0 H HIS A 35 1.144 8.764 2.984 1.00 0.00 H new ATOM 0 HA HIS A 35 3.692 10.128 3.159 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.294 8.571 0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.920 9.213 0.821 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.624 8.304 2.832 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.213 6.037 1.950 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.050 5.975 3.758 1.00 0.00 H new ATOM 510 N THR A 36 1.191 11.351 1.436 1.00 0.00 N ATOM 511 CA THR A 36 0.718 12.528 0.720 1.00 0.00 C ATOM 512 C THR A 36 0.167 13.573 1.684 1.00 0.00 C ATOM 513 O THR A 36 -0.997 13.961 1.596 1.00 0.00 O ATOM 514 CB THR A 36 -0.375 12.163 -0.302 1.00 0.00 C ATOM 515 OG1 THR A 36 -0.869 13.348 -0.936 1.00 0.00 O ATOM 516 CG2 THR A 36 -1.523 11.427 0.373 1.00 0.00 C ATOM 0 H THR A 36 0.467 10.662 1.640 1.00 0.00 H new ATOM 0 HA THR A 36 1.576 12.942 0.191 1.00 0.00 H new ATOM 0 HB THR A 36 0.065 11.507 -1.053 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.262 13.940 -0.261 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.283 11.180 -0.369 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.149 10.510 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.961 12.063 1.142 1.00 0.00 H new ATOM 524 N GLY A 37 1.012 14.026 2.605 1.00 0.00 N ATOM 525 CA GLY A 37 0.591 15.023 3.573 1.00 0.00 C ATOM 526 C GLY A 37 1.451 15.018 4.821 1.00 0.00 C ATOM 527 O GLY A 37 0.963 15.285 5.919 1.00 0.00 O ATOM 0 H GLY A 37 1.981 13.721 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.629 16.010 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.447 14.840 3.850 1.00 0.00 H new ATOM 531 N GLU A 38 2.734 14.713 4.653 1.00 0.00 N ATOM 532 CA GLU A 38 3.662 14.673 5.777 1.00 0.00 C ATOM 533 C GLU A 38 5.040 15.180 5.363 1.00 0.00 C ATOM 534 O GLU A 38 5.680 14.616 4.477 1.00 0.00 O ATOM 535 CB GLU A 38 3.774 13.248 6.324 1.00 0.00 C ATOM 536 CG GLU A 38 2.698 12.899 7.339 1.00 0.00 C ATOM 537 CD GLU A 38 3.086 11.729 8.222 1.00 0.00 C ATOM 538 OE1 GLU A 38 4.298 11.453 8.344 1.00 0.00 O ATOM 539 OE2 GLU A 38 2.177 11.088 8.790 1.00 0.00 O ATOM 0 H GLU A 38 3.154 14.490 3.751 1.00 0.00 H new ATOM 0 HA GLU A 38 3.274 15.325 6.559 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.720 12.544 5.494 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.753 13.121 6.787 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.497 13.769 7.963 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.772 12.662 6.815 1.00 0.00 H new ATOM 546 N ASN A 39 5.490 16.249 6.012 1.00 0.00 N ATOM 547 CA ASN A 39 6.792 16.834 5.711 1.00 0.00 C ATOM 548 C ASN A 39 7.906 16.083 6.434 1.00 0.00 C ATOM 549 O ASN A 39 7.829 15.812 7.632 1.00 0.00 O ATOM 550 CB ASN A 39 6.815 18.311 6.109 1.00 0.00 C ATOM 551 CG ASN A 39 8.214 18.802 6.428 1.00 0.00 C ATOM 552 OD1 ASN A 39 9.185 18.403 5.785 1.00 0.00 O ATOM 553 ND2 ASN A 39 8.322 19.673 7.425 1.00 0.00 N ATOM 0 H ASN A 39 4.973 16.728 6.749 1.00 0.00 H new ATOM 0 HA ASN A 39 6.960 16.752 4.637 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.399 18.909 5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.174 18.461 6.977 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.238 20.039 7.685 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.489 19.976 7.930 1.00 0.00 H new ATOM 560 N PRO A 40 8.967 15.740 5.689 1.00 0.00 N ATOM 561 CA PRO A 40 10.118 15.017 6.238 1.00 0.00 C ATOM 562 C PRO A 40 10.942 15.876 7.192 1.00 0.00 C ATOM 563 O PRO A 40 11.302 15.437 8.284 1.00 0.00 O ATOM 564 CB PRO A 40 10.939 14.661 4.996 1.00 0.00 C ATOM 565 CG PRO A 40 10.566 15.692 3.988 1.00 0.00 C ATOM 566 CD PRO A 40 9.126 16.031 4.255 1.00 0.00 C ATOM 0 HA PRO A 40 9.812 14.152 6.827 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.008 14.683 5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.705 13.657 4.641 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.198 16.575 4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.696 15.312 2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.911 17.076 4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.452 15.429 3.646 1.00 0.00 H new ATOM 574 N SER A 41 11.235 17.103 6.772 1.00 0.00 N ATOM 575 CA SER A 41 12.019 18.023 7.588 1.00 0.00 C ATOM 576 C SER A 41 11.379 19.407 7.613 1.00 0.00 C ATOM 577 O SER A 41 11.018 19.918 8.673 1.00 0.00 O ATOM 578 CB SER A 41 13.449 18.119 7.054 1.00 0.00 C ATOM 579 OG SER A 41 14.228 17.014 7.478 1.00 0.00 O ATOM 0 H SER A 41 10.941 17.483 5.872 1.00 0.00 H new ATOM 0 HA SER A 41 12.044 17.636 8.606 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.432 18.159 5.965 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.908 19.045 7.400 1.00 0.00 H new ATOM 0 HG SER A 41 15.137 17.099 7.122 1.00 0.00 H new ATOM 585 N GLY A 42 11.241 20.010 6.436 1.00 0.00 N ATOM 586 CA GLY A 42 10.645 21.330 6.344 1.00 0.00 C ATOM 587 C GLY A 42 9.503 21.382 5.349 1.00 0.00 C ATOM 588 O GLY A 42 8.330 21.432 5.720 1.00 0.00 O ATOM 0 H GLY A 42 11.531 19.608 5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.281 21.630 7.327 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.409 22.051 6.053 1.00 0.00 H new ATOM 592 N PRO A 43 9.842 21.373 4.051 1.00 0.00 N ATOM 593 CA PRO A 43 8.850 21.420 2.973 1.00 0.00 C ATOM 594 C PRO A 43 8.043 20.131 2.872 1.00 0.00 C ATOM 595 O PRO A 43 8.393 19.118 3.479 1.00 0.00 O ATOM 596 CB PRO A 43 9.701 21.618 1.716 1.00 0.00 C ATOM 597 CG PRO A 43 11.034 21.052 2.068 1.00 0.00 C ATOM 598 CD PRO A 43 11.221 21.315 3.537 1.00 0.00 C ATOM 0 HA PRO A 43 8.112 22.206 3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.266 21.104 0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.776 22.673 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.073 19.984 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.825 21.523 1.484 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.796 20.523 4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.755 22.249 3.713 1.00 0.00 H new ATOM 606 N SER A 44 6.960 20.175 2.101 1.00 0.00 N ATOM 607 CA SER A 44 6.101 19.010 1.924 1.00 0.00 C ATOM 608 C SER A 44 6.507 18.219 0.684 1.00 0.00 C ATOM 609 O SER A 44 7.349 18.660 -0.099 1.00 0.00 O ATOM 610 CB SER A 44 4.638 19.443 1.810 1.00 0.00 C ATOM 611 OG SER A 44 3.769 18.440 2.308 1.00 0.00 O ATOM 0 H SER A 44 6.657 21.004 1.590 1.00 0.00 H new ATOM 0 HA SER A 44 6.216 18.368 2.797 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.485 20.369 2.364 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.398 19.652 0.768 1.00 0.00 H new ATOM 0 HG SER A 44 2.840 18.742 2.226 1.00 0.00 H new ATOM 617 N SER A 45 5.902 17.048 0.512 1.00 0.00 N ATOM 618 CA SER A 45 6.203 16.193 -0.630 1.00 0.00 C ATOM 619 C SER A 45 5.285 16.514 -1.806 1.00 0.00 C ATOM 620 O SER A 45 5.748 16.856 -2.893 1.00 0.00 O ATOM 621 CB SER A 45 6.058 14.720 -0.243 1.00 0.00 C ATOM 622 OG SER A 45 7.066 14.332 0.675 1.00 0.00 O ATOM 0 H SER A 45 5.201 16.670 1.149 1.00 0.00 H new ATOM 0 HA SER A 45 7.233 16.382 -0.933 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.076 14.552 0.198 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.117 14.099 -1.137 1.00 0.00 H new ATOM 0 HG SER A 45 6.950 13.387 0.908 1.00 0.00 H new ATOM 628 N GLY A 46 3.980 16.401 -1.578 1.00 0.00 N ATOM 629 CA GLY A 46 3.017 16.682 -2.627 1.00 0.00 C ATOM 630 C GLY A 46 1.872 17.551 -2.144 1.00 0.00 C ATOM 631 O GLY A 46 0.737 17.333 -2.564 1.00 0.00 O ATOM 0 H GLY A 46 3.573 16.120 -0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.522 17.178 -3.456 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.619 15.743 -3.012 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 3.512 3.568 3.112 1.00 0.00 ZN