USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 274 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -3.28! K(o=-5.3!,f=-6.2) USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= -2.05 (180deg=-2.05) 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 11:sc= 0.469 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.232 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.00897 X(o=0.009,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.945 -26.582 -1.054 1.00 0.00 N ATOM 2 CA GLY A 1 -5.844 -26.261 -1.944 1.00 0.00 C ATOM 3 C GLY A 1 -4.970 -25.146 -1.405 1.00 0.00 C ATOM 4 O GLY A 1 -5.465 -24.074 -1.056 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.513 -27.349 -1.467 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.570 -26.886 -0.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.543 -25.741 -0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.236 -27.152 -2.101 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.240 -25.970 -2.917 1.00 0.00 H new ATOM 8 N SER A 2 -3.667 -25.398 -1.337 1.00 0.00 N ATOM 9 CA SER A 2 -2.723 -24.408 -0.831 1.00 0.00 C ATOM 10 C SER A 2 -2.997 -23.036 -1.439 1.00 0.00 C ATOM 11 O SER A 2 -3.315 -22.082 -0.729 1.00 0.00 O ATOM 12 CB SER A 2 -1.287 -24.838 -1.140 1.00 0.00 C ATOM 13 OG SER A 2 -0.984 -26.081 -0.531 1.00 0.00 O ATOM 0 H SER A 2 -3.241 -26.279 -1.626 1.00 0.00 H new ATOM 0 HA SER A 2 -2.850 -24.339 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.152 -24.916 -2.219 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.592 -24.077 -0.785 1.00 0.00 H new ATOM 0 HG SER A 2 -0.062 -26.334 -0.745 1.00 0.00 H new ATOM 19 N SER A 3 -2.871 -22.944 -2.759 1.00 0.00 N ATOM 20 CA SER A 3 -3.101 -21.689 -3.464 1.00 0.00 C ATOM 21 C SER A 3 -4.504 -21.158 -3.185 1.00 0.00 C ATOM 22 O SER A 3 -5.500 -21.802 -3.513 1.00 0.00 O ATOM 23 CB SER A 3 -2.906 -21.881 -4.969 1.00 0.00 C ATOM 24 OG SER A 3 -2.800 -20.634 -5.633 1.00 0.00 O ATOM 0 H SER A 3 -2.611 -23.724 -3.362 1.00 0.00 H new ATOM 0 HA SER A 3 -2.377 -20.960 -3.101 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.007 -22.470 -5.150 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.744 -22.444 -5.378 1.00 0.00 H new ATOM 0 HG SER A 3 -2.674 -20.784 -6.593 1.00 0.00 H new ATOM 30 N GLY A 4 -4.574 -19.978 -2.576 1.00 0.00 N ATOM 31 CA GLY A 4 -5.858 -19.380 -2.262 1.00 0.00 C ATOM 32 C GLY A 4 -6.284 -18.349 -3.288 1.00 0.00 C ATOM 33 O GLY A 4 -7.430 -18.347 -3.738 1.00 0.00 O ATOM 0 H GLY A 4 -3.764 -19.426 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.615 -20.162 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.806 -18.911 -1.280 1.00 0.00 H new ATOM 37 N SER A 5 -5.359 -17.469 -3.659 1.00 0.00 N ATOM 38 CA SER A 5 -5.646 -16.424 -4.634 1.00 0.00 C ATOM 39 C SER A 5 -7.025 -15.818 -4.391 1.00 0.00 C ATOM 40 O SER A 5 -7.791 -15.594 -5.329 1.00 0.00 O ATOM 41 CB SER A 5 -5.567 -16.987 -6.055 1.00 0.00 C ATOM 42 OG SER A 5 -6.479 -18.057 -6.230 1.00 0.00 O ATOM 0 H SER A 5 -4.405 -17.459 -3.299 1.00 0.00 H new ATOM 0 HA SER A 5 -4.898 -15.639 -4.519 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.785 -16.198 -6.775 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.553 -17.332 -6.257 1.00 0.00 H new ATOM 0 HG SER A 5 -7.092 -18.093 -5.466 1.00 0.00 H new ATOM 48 N SER A 6 -7.334 -15.554 -3.126 1.00 0.00 N ATOM 49 CA SER A 6 -8.622 -14.977 -2.757 1.00 0.00 C ATOM 50 C SER A 6 -8.483 -14.075 -1.535 1.00 0.00 C ATOM 51 O SER A 6 -7.756 -14.391 -0.595 1.00 0.00 O ATOM 52 CB SER A 6 -9.638 -16.085 -2.474 1.00 0.00 C ATOM 53 OG SER A 6 -9.392 -16.695 -1.219 1.00 0.00 O ATOM 0 H SER A 6 -6.710 -15.730 -2.339 1.00 0.00 H new ATOM 0 HA SER A 6 -8.976 -14.374 -3.593 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.646 -15.671 -2.489 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.590 -16.836 -3.262 1.00 0.00 H new ATOM 0 HG SER A 6 -10.056 -17.398 -1.061 1.00 0.00 H new ATOM 59 N GLY A 7 -9.188 -12.947 -1.557 1.00 0.00 N ATOM 60 CA GLY A 7 -9.130 -12.015 -0.446 1.00 0.00 C ATOM 61 C GLY A 7 -8.278 -10.799 -0.753 1.00 0.00 C ATOM 62 O GLY A 7 -8.739 -9.663 -0.636 1.00 0.00 O ATOM 0 H GLY A 7 -9.798 -12.663 -2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.140 -11.693 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.729 -12.524 0.431 1.00 0.00 H new ATOM 66 N LEU A 8 -7.032 -11.036 -1.146 1.00 0.00 N ATOM 67 CA LEU A 8 -6.112 -9.951 -1.469 1.00 0.00 C ATOM 68 C LEU A 8 -6.197 -9.587 -2.948 1.00 0.00 C ATOM 69 O LEU A 8 -6.012 -10.438 -3.819 1.00 0.00 O ATOM 70 CB LEU A 8 -4.678 -10.348 -1.112 1.00 0.00 C ATOM 71 CG LEU A 8 -4.465 -10.898 0.299 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.086 -11.526 0.424 1.00 0.00 C ATOM 73 CD2 LEU A 8 -4.649 -9.798 1.333 1.00 0.00 C ATOM 0 H LEU A 8 -6.635 -11.970 -1.249 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.398 -9.079 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.341 -11.098 -1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.038 -9.475 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.211 -11.671 0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.952 -11.912 1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.992 -12.343 -0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.324 -10.774 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.494 -10.207 2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.926 -9.003 1.151 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.659 -9.395 1.259 1.00 0.00 H new ATOM 85 N LEU A 9 -6.477 -8.318 -3.224 1.00 0.00 N ATOM 86 CA LEU A 9 -6.585 -7.840 -4.598 1.00 0.00 C ATOM 87 C LEU A 9 -5.446 -6.883 -4.932 1.00 0.00 C ATOM 88 O LEU A 9 -5.110 -6.685 -6.100 1.00 0.00 O ATOM 89 CB LEU A 9 -7.930 -7.145 -4.812 1.00 0.00 C ATOM 90 CG LEU A 9 -9.108 -8.055 -5.161 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.427 -7.357 -4.869 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.040 -8.480 -6.621 1.00 0.00 C ATOM 0 H LEU A 9 -6.633 -7.602 -2.515 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.518 -8.701 -5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.179 -6.593 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.814 -6.412 -5.610 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.048 -8.949 -4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.254 -8.020 -5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.478 -7.104 -3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.496 -6.446 -5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.886 -9.127 -6.851 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.074 -7.597 -7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.111 -9.021 -6.800 1.00 0.00 H new ATOM 104 N TYR A 10 -4.854 -6.292 -3.900 1.00 0.00 N ATOM 105 CA TYR A 10 -3.752 -5.355 -4.084 1.00 0.00 C ATOM 106 C TYR A 10 -2.423 -5.994 -3.693 1.00 0.00 C ATOM 107 O TYR A 10 -2.340 -6.732 -2.711 1.00 0.00 O ATOM 108 CB TYR A 10 -3.986 -4.091 -3.255 1.00 0.00 C ATOM 109 CG TYR A 10 -5.347 -3.469 -3.472 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.458 -3.921 -2.771 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.522 -2.430 -4.377 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.704 -3.356 -2.965 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.764 -1.858 -4.578 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.851 -2.325 -3.869 1.00 0.00 C ATOM 115 OH TYR A 10 -9.090 -1.759 -4.067 1.00 0.00 O ATOM 0 H TYR A 10 -5.119 -6.445 -2.927 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.709 -5.087 -5.140 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.870 -4.333 -2.198 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.217 -3.358 -3.500 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.346 -4.728 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.672 -2.063 -4.934 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.557 -3.720 -2.412 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.883 -1.051 -5.286 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.613 -1.820 -3.241 1.00 0.00 H new ATOM 125 N ASP A 11 -1.384 -5.704 -4.469 1.00 0.00 N ATOM 126 CA ASP A 11 -0.057 -6.248 -4.205 1.00 0.00 C ATOM 127 C ASP A 11 1.022 -5.205 -4.479 1.00 0.00 C ATOM 128 O ASP A 11 0.988 -4.513 -5.498 1.00 0.00 O ATOM 129 CB ASP A 11 0.189 -7.491 -5.061 1.00 0.00 C ATOM 130 CG ASP A 11 0.356 -7.158 -6.531 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.426 -6.331 -7.044 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.268 -7.725 -7.168 1.00 0.00 O ATOM 0 H ASP A 11 -1.435 -5.095 -5.286 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.009 -6.527 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.082 -8.004 -4.704 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.645 -8.182 -4.941 1.00 0.00 H new ATOM 137 N CYS A 12 1.979 -5.096 -3.564 1.00 0.00 N ATOM 138 CA CYS A 12 3.068 -4.137 -3.705 1.00 0.00 C ATOM 139 C CYS A 12 4.164 -4.688 -4.613 1.00 0.00 C ATOM 140 O CYS A 12 4.236 -5.893 -4.856 1.00 0.00 O ATOM 141 CB CYS A 12 3.652 -3.790 -2.334 1.00 0.00 C ATOM 142 SG CYS A 12 5.266 -2.948 -2.405 1.00 0.00 S ATOM 0 H CYS A 12 2.022 -5.661 -2.716 1.00 0.00 H new ATOM 0 HA CYS A 12 2.665 -3.232 -4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.946 -3.154 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.757 -4.706 -1.753 1.00 0.00 H new ATOM 147 N HIS A 13 5.016 -3.797 -5.111 1.00 0.00 N ATOM 148 CA HIS A 13 6.109 -4.194 -5.991 1.00 0.00 C ATOM 149 C HIS A 13 7.458 -3.989 -5.307 1.00 0.00 C ATOM 150 O HIS A 13 8.401 -4.747 -5.536 1.00 0.00 O ATOM 151 CB HIS A 13 6.059 -3.396 -7.294 1.00 0.00 C ATOM 152 CG HIS A 13 6.395 -1.946 -7.122 1.00 0.00 C ATOM 153 ND1 HIS A 13 7.687 -1.486 -6.977 1.00 0.00 N ATOM 154 CD2 HIS A 13 5.600 -0.852 -7.075 1.00 0.00 C ATOM 155 CE1 HIS A 13 7.671 -0.172 -6.845 1.00 0.00 C ATOM 156 NE2 HIS A 13 6.416 0.238 -6.902 1.00 0.00 N ATOM 0 H HIS A 13 4.970 -2.796 -4.920 1.00 0.00 H new ATOM 0 HA HIS A 13 5.993 -5.254 -6.218 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.753 -3.839 -8.009 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.061 -3.481 -7.724 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.523 -0.839 -7.158 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.537 0.460 -6.713 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.105 1.207 -6.829 1.00 0.00 H new ATOM 164 N ILE A 14 7.542 -2.961 -4.470 1.00 0.00 N ATOM 165 CA ILE A 14 8.775 -2.658 -3.754 1.00 0.00 C ATOM 166 C ILE A 14 9.230 -3.848 -2.916 1.00 0.00 C ATOM 167 O ILE A 14 10.313 -4.394 -3.129 1.00 0.00 O ATOM 168 CB ILE A 14 8.606 -1.433 -2.837 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.242 -0.197 -3.662 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.880 -1.188 -2.040 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.760 0.107 -3.673 1.00 0.00 C ATOM 0 H ILE A 14 6.771 -2.324 -4.271 1.00 0.00 H new ATOM 0 HA ILE A 14 9.532 -2.436 -4.507 1.00 0.00 H new ATOM 0 HB ILE A 14 7.795 -1.631 -2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.779 0.665 -3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.583 -0.341 -4.687 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.745 -0.319 -1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.100 -2.062 -1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.709 -1.007 -2.725 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.575 0.996 -4.277 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.218 -0.739 -4.097 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.417 0.283 -2.653 1.00 0.00 H new ATOM 183 N CYS A 15 8.395 -4.246 -1.961 1.00 0.00 N ATOM 184 CA CYS A 15 8.710 -5.372 -1.090 1.00 0.00 C ATOM 185 C CYS A 15 7.891 -6.602 -1.473 1.00 0.00 C ATOM 186 O CYS A 15 7.975 -7.643 -0.823 1.00 0.00 O ATOM 187 CB CYS A 15 8.445 -5.004 0.371 1.00 0.00 C ATOM 188 SG CYS A 15 6.756 -4.401 0.690 1.00 0.00 S ATOM 0 H CYS A 15 7.495 -3.805 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 15 9.767 -5.608 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.631 -5.878 0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.157 -4.237 0.677 1.00 0.00 H new ATOM 193 N GLU A 16 7.099 -6.472 -2.534 1.00 0.00 N ATOM 194 CA GLU A 16 6.265 -7.572 -3.002 1.00 0.00 C ATOM 195 C GLU A 16 5.217 -7.944 -1.957 1.00 0.00 C ATOM 196 O GLU A 16 4.845 -9.110 -1.824 1.00 0.00 O ATOM 197 CB GLU A 16 7.128 -8.791 -3.332 1.00 0.00 C ATOM 198 CG GLU A 16 7.594 -8.835 -4.777 1.00 0.00 C ATOM 199 CD GLU A 16 6.531 -9.369 -5.717 1.00 0.00 C ATOM 200 OE1 GLU A 16 6.409 -10.606 -5.832 1.00 0.00 O ATOM 201 OE2 GLU A 16 5.822 -8.550 -6.338 1.00 0.00 O ATOM 0 H GLU A 16 7.018 -5.617 -3.084 1.00 0.00 H new ATOM 0 HA GLU A 16 5.751 -7.245 -3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.000 -8.796 -2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.561 -9.696 -3.114 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.882 -7.832 -5.093 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.484 -9.460 -4.849 1.00 0.00 H new ATOM 208 N ARG A 17 4.747 -6.945 -1.218 1.00 0.00 N ATOM 209 CA ARG A 17 3.744 -7.166 -0.183 1.00 0.00 C ATOM 210 C ARG A 17 2.362 -7.364 -0.799 1.00 0.00 C ATOM 211 O ARG A 17 2.194 -7.276 -2.015 1.00 0.00 O ATOM 212 CB ARG A 17 3.716 -5.987 0.791 1.00 0.00 C ATOM 213 CG ARG A 17 4.658 -6.150 1.972 1.00 0.00 C ATOM 214 CD ARG A 17 4.020 -6.965 3.086 1.00 0.00 C ATOM 215 NE ARG A 17 4.266 -8.396 2.928 1.00 0.00 N ATOM 216 CZ ARG A 17 3.506 -9.338 3.474 1.00 0.00 C ATOM 217 NH1 ARG A 17 2.455 -9.002 4.210 1.00 0.00 N ATOM 218 NH2 ARG A 17 3.795 -10.619 3.284 1.00 0.00 N ATOM 0 H ARG A 17 5.045 -5.974 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 17 4.014 -8.071 0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.976 -5.076 0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.700 -5.858 1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.575 -6.638 1.642 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.939 -5.168 2.353 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.412 -6.634 4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.946 -6.781 3.100 1.00 0.00 H new ATOM 0 HE ARG A 17 5.066 -8.688 2.367 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.229 -8.018 4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.873 -9.727 4.628 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.602 -10.881 2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.210 -11.341 3.704 1.00 0.00 H new ATOM 232 N LYS A 18 1.375 -7.632 0.049 1.00 0.00 N ATOM 233 CA LYS A 18 0.007 -7.842 -0.410 1.00 0.00 C ATOM 234 C LYS A 18 -0.997 -7.349 0.628 1.00 0.00 C ATOM 235 O LYS A 18 -0.794 -7.517 1.830 1.00 0.00 O ATOM 236 CB LYS A 18 -0.233 -9.325 -0.702 1.00 0.00 C ATOM 237 CG LYS A 18 0.137 -9.733 -2.118 1.00 0.00 C ATOM 238 CD LYS A 18 -0.725 -10.884 -2.610 1.00 0.00 C ATOM 239 CE LYS A 18 -0.216 -12.221 -2.094 1.00 0.00 C ATOM 240 NZ LYS A 18 -0.622 -13.348 -2.979 1.00 0.00 N ATOM 0 H LYS A 18 1.497 -7.709 1.059 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.134 -7.270 -1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.344 -9.924 0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.284 -9.555 -0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.021 -8.879 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.187 -10.024 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.754 -10.735 -2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.734 -10.893 -3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.871 -12.191 -2.019 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.600 -12.392 -1.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.256 -14.242 -2.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.660 -13.392 -3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.234 -13.198 -3.932 1.00 0.00 H new ATOM 254 N PHE A 19 -2.079 -6.741 0.155 1.00 0.00 N ATOM 255 CA PHE A 19 -3.115 -6.224 1.042 1.00 0.00 C ATOM 256 C PHE A 19 -4.504 -6.596 0.531 1.00 0.00 C ATOM 257 O PHE A 19 -4.643 -7.296 -0.472 1.00 0.00 O ATOM 258 CB PHE A 19 -2.996 -4.704 1.168 1.00 0.00 C ATOM 259 CG PHE A 19 -1.652 -4.246 1.658 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.609 -4.039 0.769 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.431 -4.023 3.007 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.628 -3.619 1.218 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.196 -3.602 3.462 1.00 0.00 C ATOM 264 CZ PHE A 19 0.835 -3.399 2.566 1.00 0.00 C ATOM 0 H PHE A 19 -2.262 -6.594 -0.838 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.976 -6.675 2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.193 -4.250 0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.765 -4.343 1.851 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.765 -4.208 -0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.234 -4.180 3.712 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.433 -3.463 0.515 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.037 -3.432 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.801 -3.069 2.918 1.00 0.00 H new ATOM 274 N LYS A 20 -5.531 -6.123 1.229 1.00 0.00 N ATOM 275 CA LYS A 20 -6.910 -6.403 0.848 1.00 0.00 C ATOM 276 C LYS A 20 -7.544 -5.193 0.170 1.00 0.00 C ATOM 277 O LYS A 20 -8.185 -5.320 -0.873 1.00 0.00 O ATOM 278 CB LYS A 20 -7.730 -6.800 2.078 1.00 0.00 C ATOM 279 CG LYS A 20 -9.090 -7.385 1.740 1.00 0.00 C ATOM 280 CD LYS A 20 -9.689 -8.123 2.924 1.00 0.00 C ATOM 281 CE LYS A 20 -9.014 -9.469 3.143 1.00 0.00 C ATOM 282 NZ LYS A 20 -9.401 -10.079 4.445 1.00 0.00 N ATOM 0 H LYS A 20 -5.434 -5.543 2.063 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.904 -7.232 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.166 -7.528 2.661 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.868 -5.923 2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.764 -6.586 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.994 -8.067 0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.588 -7.514 3.822 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.756 -8.273 2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.282 -10.146 2.331 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.932 -9.342 3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.920 -10.994 4.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.123 -9.445 5.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.431 -10.224 4.468 1.00 0.00 H new ATOM 296 N ASN A 21 -7.360 -4.021 0.768 1.00 0.00 N ATOM 297 CA ASN A 21 -7.913 -2.788 0.220 1.00 0.00 C ATOM 298 C ASN A 21 -6.823 -1.946 -0.436 1.00 0.00 C ATOM 299 O ASN A 21 -5.637 -2.125 -0.160 1.00 0.00 O ATOM 300 CB ASN A 21 -8.602 -1.980 1.322 1.00 0.00 C ATOM 301 CG ASN A 21 -9.382 -2.859 2.281 1.00 0.00 C ATOM 302 OD1 ASN A 21 -10.550 -3.170 2.045 1.00 0.00 O ATOM 303 ND2 ASN A 21 -8.739 -3.262 3.370 1.00 0.00 N ATOM 0 H ASN A 21 -6.832 -3.899 1.632 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.647 -3.055 -0.540 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.853 -1.416 1.878 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.276 -1.254 0.869 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.213 -3.854 4.052 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.771 -2.980 3.525 1.00 0.00 H new ATOM 310 N GLU A 22 -7.234 -1.029 -1.306 1.00 0.00 N ATOM 311 CA GLU A 22 -6.292 -0.160 -2.002 1.00 0.00 C ATOM 312 C GLU A 22 -5.562 0.750 -1.018 1.00 0.00 C ATOM 313 O GLU A 22 -4.411 1.127 -1.240 1.00 0.00 O ATOM 314 CB GLU A 22 -7.021 0.684 -3.050 1.00 0.00 C ATOM 315 CG GLU A 22 -6.091 1.341 -4.056 1.00 0.00 C ATOM 316 CD GLU A 22 -6.655 2.632 -4.615 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.380 3.332 -3.876 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.372 2.944 -5.791 1.00 0.00 O ATOM 0 H GLU A 22 -8.212 -0.869 -1.546 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.556 -0.790 -2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.731 0.052 -3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.599 1.457 -2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.132 1.544 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.900 0.648 -4.875 1.00 0.00 H new ATOM 325 N LEU A 23 -6.240 1.099 0.070 1.00 0.00 N ATOM 326 CA LEU A 23 -5.657 1.965 1.089 1.00 0.00 C ATOM 327 C LEU A 23 -4.572 1.232 1.871 1.00 0.00 C ATOM 328 O LEU A 23 -3.469 1.747 2.054 1.00 0.00 O ATOM 329 CB LEU A 23 -6.743 2.463 2.045 1.00 0.00 C ATOM 330 CG LEU A 23 -6.253 3.059 3.365 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.024 4.555 3.222 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.248 2.774 4.481 1.00 0.00 C ATOM 0 H LEU A 23 -7.193 0.796 0.269 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.203 2.820 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.337 3.216 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.410 1.631 2.270 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.304 2.590 3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.676 4.962 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.274 4.736 2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.958 5.041 2.940 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.883 3.206 5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.212 3.215 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.362 1.697 4.600 1.00 0.00 H new ATOM 344 N ASP A 24 -4.892 0.027 2.329 1.00 0.00 N ATOM 345 CA ASP A 24 -3.944 -0.779 3.089 1.00 0.00 C ATOM 346 C ASP A 24 -2.625 -0.920 2.335 1.00 0.00 C ATOM 347 O ASP A 24 -1.559 -1.020 2.944 1.00 0.00 O ATOM 348 CB ASP A 24 -4.532 -2.162 3.376 1.00 0.00 C ATOM 349 CG ASP A 24 -5.301 -2.204 4.682 1.00 0.00 C ATOM 350 OD1 ASP A 24 -6.368 -1.561 4.762 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.836 -2.879 5.624 1.00 0.00 O ATOM 0 H ASP A 24 -5.801 -0.413 2.187 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.750 -0.272 4.034 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.194 -2.449 2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.727 -2.896 3.408 1.00 0.00 H new ATOM 356 N ARG A 25 -2.705 -0.929 1.009 1.00 0.00 N ATOM 357 CA ARG A 25 -1.518 -1.061 0.173 1.00 0.00 C ATOM 358 C ARG A 25 -0.960 0.310 -0.199 1.00 0.00 C ATOM 359 O ARG A 25 0.254 0.507 -0.239 1.00 0.00 O ATOM 360 CB ARG A 25 -1.846 -1.851 -1.095 1.00 0.00 C ATOM 361 CG ARG A 25 -0.618 -2.373 -1.823 1.00 0.00 C ATOM 362 CD ARG A 25 -0.109 -1.371 -2.847 1.00 0.00 C ATOM 363 NE ARG A 25 -1.099 -1.098 -3.885 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.788 -0.657 -5.099 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.479 -0.439 -5.425 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.745 -0.433 -5.990 1.00 0.00 N ATOM 0 H ARG A 25 -3.579 -0.846 0.490 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.761 -1.600 0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.487 -2.692 -0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.416 -1.215 -1.772 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.170 -2.589 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.861 -3.312 -2.321 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.154 -0.441 -2.344 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.802 -1.754 -3.307 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.083 -1.254 -3.666 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.218 -0.610 -4.743 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.715 -0.100 -6.358 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.721 -0.599 -5.743 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.505 -0.094 -6.922 1.00 0.00 H new ATOM 380 N ASP A 26 -1.856 1.253 -0.471 1.00 0.00 N ATOM 381 CA ASP A 26 -1.454 2.605 -0.840 1.00 0.00 C ATOM 382 C ASP A 26 -0.635 3.251 0.273 1.00 0.00 C ATOM 383 O ASP A 26 0.548 3.545 0.096 1.00 0.00 O ATOM 384 CB ASP A 26 -2.685 3.460 -1.146 1.00 0.00 C ATOM 385 CG ASP A 26 -3.084 3.398 -2.607 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.200 3.150 -3.454 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.281 3.596 -2.903 1.00 0.00 O ATOM 0 H ASP A 26 -2.865 1.106 -0.443 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.833 2.542 -1.734 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.519 3.124 -0.530 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.482 4.495 -0.871 1.00 0.00 H new ATOM 392 N ARG A 27 -1.271 3.469 1.419 1.00 0.00 N ATOM 393 CA ARG A 27 -0.602 4.082 2.560 1.00 0.00 C ATOM 394 C ARG A 27 0.683 3.334 2.903 1.00 0.00 C ATOM 395 O ARG A 27 1.589 3.888 3.527 1.00 0.00 O ATOM 396 CB ARG A 27 -1.532 4.101 3.774 1.00 0.00 C ATOM 397 CG ARG A 27 -1.705 2.742 4.431 1.00 0.00 C ATOM 398 CD ARG A 27 -1.935 2.871 5.929 1.00 0.00 C ATOM 399 NE ARG A 27 -0.686 2.810 6.682 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.538 3.313 7.903 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.557 3.911 8.505 1.00 0.00 N ATOM 402 NH2 ARG A 27 0.631 3.218 8.524 1.00 0.00 N ATOM 0 H ARG A 27 -2.249 3.230 1.582 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.345 5.107 2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.140 4.803 4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.509 4.473 3.466 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.548 2.222 3.976 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.819 2.134 4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.439 3.815 6.138 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.599 2.074 6.264 1.00 0.00 H new ATOM 0 HE ARG A 27 0.117 2.356 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.457 3.986 8.031 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.441 4.296 9.442 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.417 2.759 8.064 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.744 3.604 9.461 1.00 0.00 H new ATOM 416 N HIS A 28 0.756 2.073 2.491 1.00 0.00 N ATOM 417 CA HIS A 28 1.930 1.249 2.754 1.00 0.00 C ATOM 418 C HIS A 28 3.096 1.665 1.863 1.00 0.00 C ATOM 419 O HIS A 28 4.222 1.825 2.333 1.00 0.00 O ATOM 420 CB HIS A 28 1.603 -0.228 2.530 1.00 0.00 C ATOM 421 CG HIS A 28 2.783 -1.044 2.098 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.639 -1.659 2.987 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.247 -1.345 0.863 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.578 -2.302 2.317 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.363 -2.128 1.026 1.00 0.00 N ATOM 0 H HIS A 28 0.016 1.599 1.973 1.00 0.00 H new ATOM 0 HA HIS A 28 2.221 1.395 3.794 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.200 -0.646 3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.820 -0.308 1.775 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.559 -1.623 4.003 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.819 -1.028 -0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.385 -2.873 2.751 1.00 0.00 H new ATOM 433 N MET A 29 2.819 1.837 0.575 1.00 0.00 N ATOM 434 CA MET A 29 3.845 2.235 -0.381 1.00 0.00 C ATOM 435 C MET A 29 4.687 3.381 0.170 1.00 0.00 C ATOM 436 O MET A 29 5.844 3.556 -0.214 1.00 0.00 O ATOM 437 CB MET A 29 3.205 2.649 -1.708 1.00 0.00 C ATOM 438 CG MET A 29 2.396 1.542 -2.363 1.00 0.00 C ATOM 439 SD MET A 29 2.321 1.705 -4.158 1.00 0.00 S ATOM 440 CE MET A 29 3.989 1.235 -4.610 1.00 0.00 C ATOM 0 H MET A 29 1.892 1.707 0.169 1.00 0.00 H new ATOM 0 HA MET A 29 4.497 1.378 -0.553 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.557 3.509 -1.537 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.988 2.971 -2.395 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.834 0.577 -2.108 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.384 1.549 -1.959 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.100 1.286 -5.693 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.699 1.916 -4.140 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.184 0.217 -4.273 1.00 0.00 H new ATOM 450 N LEU A 30 4.099 4.160 1.072 1.00 0.00 N ATOM 451 CA LEU A 30 4.795 5.291 1.676 1.00 0.00 C ATOM 452 C LEU A 30 6.041 4.827 2.423 1.00 0.00 C ATOM 453 O LEU A 30 7.086 5.476 2.373 1.00 0.00 O ATOM 454 CB LEU A 30 3.862 6.038 2.631 1.00 0.00 C ATOM 455 CG LEU A 30 2.457 6.330 2.104 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.580 6.898 3.210 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.519 7.290 0.924 1.00 0.00 C ATOM 0 H LEU A 30 3.142 4.029 1.401 1.00 0.00 H new ATOM 0 HA LEU A 30 5.103 5.966 0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.771 5.456 3.548 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.332 6.984 2.900 1.00 0.00 H new ATOM 0 HG LEU A 30 2.015 5.394 1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.584 7.100 2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.509 6.177 4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.018 7.824 3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.510 7.487 0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.980 8.226 1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.112 6.846 0.124 1.00 0.00 H new ATOM 469 N VAL A 31 5.924 3.698 3.115 1.00 0.00 N ATOM 470 CA VAL A 31 7.042 3.144 3.871 1.00 0.00 C ATOM 471 C VAL A 31 8.296 3.052 3.008 1.00 0.00 C ATOM 472 O VAL A 31 9.414 3.011 3.522 1.00 0.00 O ATOM 473 CB VAL A 31 6.708 1.746 4.423 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.411 1.781 5.217 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.623 0.733 3.292 1.00 0.00 C ATOM 0 H VAL A 31 5.066 3.149 3.168 1.00 0.00 H new ATOM 0 HA VAL A 31 7.227 3.821 4.705 1.00 0.00 H new ATOM 0 HB VAL A 31 7.509 1.439 5.095 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.191 0.784 5.599 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.514 2.475 6.051 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.597 2.109 4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.386 -0.249 3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.843 1.033 2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.579 0.688 2.771 1.00 0.00 H new ATOM 485 N HIS A 32 8.102 3.021 1.694 1.00 0.00 N ATOM 486 CA HIS A 32 9.218 2.935 0.759 1.00 0.00 C ATOM 487 C HIS A 32 9.635 4.323 0.280 1.00 0.00 C ATOM 488 O HIS A 32 10.820 4.651 0.253 1.00 0.00 O ATOM 489 CB HIS A 32 8.842 2.062 -0.439 1.00 0.00 C ATOM 490 CG HIS A 32 8.275 0.730 -0.054 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.958 -0.184 0.720 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.081 0.160 -0.340 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.210 -1.259 0.892 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.065 -1.075 0.260 1.00 0.00 N ATOM 0 H HIS A 32 7.183 3.054 1.252 1.00 0.00 H new ATOM 0 HA HIS A 32 10.061 2.481 1.280 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.114 2.594 -1.052 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.726 1.907 -1.057 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.895 -0.051 1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.288 0.596 -0.930 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.487 -2.139 1.454 1.00 0.00 H new ATOM 502 N GLY A 33 8.650 5.133 -0.097 1.00 0.00 N ATOM 503 CA GLY A 33 8.935 6.475 -0.570 1.00 0.00 C ATOM 504 C GLY A 33 7.748 7.406 -0.423 1.00 0.00 C ATOM 505 O GLY A 33 6.599 6.980 -0.539 1.00 0.00 O ATOM 0 H GLY A 33 7.661 4.884 -0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.781 6.880 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.232 6.432 -1.618 1.00 0.00 H new ATOM 509 N ASP A 34 8.024 8.680 -0.167 1.00 0.00 N ATOM 510 CA ASP A 34 6.970 9.674 -0.004 1.00 0.00 C ATOM 511 C ASP A 34 6.813 10.512 -1.268 1.00 0.00 C ATOM 512 O ASP A 34 5.705 10.912 -1.628 1.00 0.00 O ATOM 513 CB ASP A 34 7.274 10.580 1.190 1.00 0.00 C ATOM 514 CG ASP A 34 6.918 9.933 2.514 1.00 0.00 C ATOM 515 OD1 ASP A 34 7.401 8.811 2.775 1.00 0.00 O ATOM 516 OD2 ASP A 34 6.158 10.548 3.290 1.00 0.00 O ATOM 0 H ASP A 34 8.970 9.049 -0.068 1.00 0.00 H new ATOM 0 HA ASP A 34 6.033 9.147 0.179 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.334 10.836 1.187 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.720 11.513 1.085 1.00 0.00 H new ATOM 521 N LYS A 35 7.929 10.776 -1.939 1.00 0.00 N ATOM 522 CA LYS A 35 7.917 11.567 -3.164 1.00 0.00 C ATOM 523 C LYS A 35 7.579 10.697 -4.370 1.00 0.00 C ATOM 524 O LYS A 35 6.792 11.092 -5.231 1.00 0.00 O ATOM 525 CB LYS A 35 9.274 12.242 -3.373 1.00 0.00 C ATOM 526 CG LYS A 35 9.690 13.143 -2.222 1.00 0.00 C ATOM 527 CD LYS A 35 11.182 13.426 -2.246 1.00 0.00 C ATOM 528 CE LYS A 35 11.592 14.350 -1.110 1.00 0.00 C ATOM 529 NZ LYS A 35 12.839 15.100 -1.428 1.00 0.00 N ATOM 0 H LYS A 35 8.854 10.453 -1.655 1.00 0.00 H new ATOM 0 HA LYS A 35 7.148 12.333 -3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.034 11.474 -3.515 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.240 12.830 -4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.140 14.082 -2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.423 12.672 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.733 12.488 -2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.452 13.878 -3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.786 15.055 -0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.741 13.765 -0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.085 15.719 -0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.615 14.428 -1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.689 15.678 -2.280 1.00 0.00 H new ATOM 543 N TRP A 36 8.177 9.513 -4.426 1.00 0.00 N ATOM 544 CA TRP A 36 7.938 8.587 -5.527 1.00 0.00 C ATOM 545 C TRP A 36 6.480 8.143 -5.558 1.00 0.00 C ATOM 546 O TRP A 36 6.045 7.441 -4.646 1.00 0.00 O ATOM 547 CB TRP A 36 8.852 7.367 -5.402 1.00 0.00 C ATOM 548 CG TRP A 36 10.174 7.543 -6.086 1.00 0.00 C ATOM 549 CD1 TRP A 36 11.323 8.034 -5.535 1.00 0.00 C ATOM 550 CD2 TRP A 36 10.482 7.232 -7.449 1.00 0.00 C ATOM 551 NE1 TRP A 36 12.327 8.046 -6.473 1.00 0.00 N ATOM 552 CE2 TRP A 36 11.837 7.559 -7.655 1.00 0.00 C ATOM 553 CE3 TRP A 36 9.746 6.707 -8.515 1.00 0.00 C ATOM 554 CZ2 TRP A 36 12.467 7.378 -8.884 1.00 0.00 C ATOM 555 CZ3 TRP A 36 10.374 6.529 -9.733 1.00 0.00 C ATOM 556 CH2 TRP A 36 11.723 6.863 -9.910 1.00 0.00 C ATOM 0 H TRP A 36 8.831 9.171 -3.722 1.00 0.00 H new ATOM 0 HA TRP A 36 8.161 9.106 -6.460 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.022 7.156 -4.346 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.346 6.498 -5.823 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.427 8.364 -4.512 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.282 8.366 -6.314 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.706 6.445 -8.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 13.507 7.635 -9.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 9.815 6.125 -10.564 1.00 0.00 H new ATOM 0 HH2 TRP A 36 12.184 6.711 -10.875 1.00 0.00 H new TER 567 TRP A 36 HETATM 568 ZN ZN A 181 5.990 -2.568 -0.229 1.00 0.00 ZN