USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0133 X(o=-0.013,f=-0.33) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 61:sc= 1.3 USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= -0.0126 (180deg=-0.12) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 27 THR OG1 : rot 6:sc= 0.87 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.884 3.693 -0.814 1.00 3.19 N ATOM 2 CA HIS A 1 -12.981 2.704 0.285 1.00 2.65 C ATOM 3 C HIS A 1 -12.507 1.337 -0.190 1.00 2.25 C ATOM 4 O HIS A 1 -13.080 0.777 -1.125 1.00 2.59 O ATOM 5 CB HIS A 1 -14.429 2.615 0.789 1.00 3.09 C ATOM 6 CG HIS A 1 -14.597 1.774 2.022 1.00 3.82 C ATOM 7 ND1 HIS A 1 -15.366 0.629 2.059 1.00 4.55 N ATOM 8 CD2 HIS A 1 -14.099 1.927 3.273 1.00 4.47 C ATOM 9 CE1 HIS A 1 -15.334 0.118 3.276 1.00 5.41 C ATOM 10 NE2 HIS A 1 -14.572 0.886 4.028 1.00 5.39 N ATOM 0 H1 HIS A 1 -13.210 4.621 -0.476 1.00 3.19 H new ATOM 0 H2 HIS A 1 -11.895 3.767 -1.128 1.00 3.19 H new ATOM 0 H3 HIS A 1 -13.478 3.386 -1.611 1.00 3.19 H new ATOM 0 HA HIS A 1 -12.341 3.030 1.105 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -14.793 3.621 0.996 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -15.055 2.207 -0.005 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -13.450 2.721 3.612 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -15.845 -0.777 3.600 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -14.367 0.730 5.015 1.00 5.39 H new ATOM 21 N ILE A 2 -11.449 0.825 0.460 1.00 1.94 N ATOM 22 CA ILE A 2 -10.861 -0.498 0.172 1.00 1.74 C ATOM 23 C ILE A 2 -10.723 -0.774 -1.328 1.00 1.32 C ATOM 24 O ILE A 2 -10.920 -1.897 -1.792 1.00 1.66 O ATOM 25 CB ILE A 2 -11.636 -1.662 0.853 1.00 2.25 C ATOM 26 CG1 ILE A 2 -13.089 -1.749 0.363 1.00 2.50 C ATOM 27 CG2 ILE A 2 -11.594 -1.504 2.367 1.00 3.02 C ATOM 28 CD1 ILE A 2 -13.848 -2.939 0.903 1.00 2.80 C ATOM 0 H ILE A 2 -10.970 1.323 1.210 1.00 1.94 H new ATOM 0 HA ILE A 2 -9.860 -0.458 0.602 1.00 1.74 H new ATOM 0 HB ILE A 2 -11.144 -2.594 0.575 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -13.613 -0.837 0.648 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -13.093 -1.792 -0.726 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -12.140 -2.324 2.834 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -10.558 -1.518 2.706 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -12.054 -0.556 2.647 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -14.865 -2.930 0.511 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -13.349 -3.858 0.596 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -13.878 -2.888 1.991 1.00 2.80 H new ATOM 40 N LEU A 3 -10.360 0.253 -2.079 1.00 1.06 N ATOM 41 CA LEU A 3 -10.230 0.131 -3.520 1.00 1.17 C ATOM 42 C LEU A 3 -8.807 -0.284 -3.876 1.00 0.96 C ATOM 43 O LEU A 3 -8.593 -1.143 -4.734 1.00 1.32 O ATOM 44 CB LEU A 3 -10.598 1.471 -4.184 1.00 1.68 C ATOM 45 CG LEU A 3 -10.888 1.434 -5.695 1.00 2.13 C ATOM 46 CD1 LEU A 3 -11.628 2.694 -6.112 1.00 2.91 C ATOM 47 CD2 LEU A 3 -9.605 1.302 -6.503 1.00 2.44 C ATOM 0 H LEU A 3 -10.150 1.182 -1.713 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.911 -0.636 -3.889 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -11.476 1.872 -3.678 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -9.782 2.173 -4.011 1.00 1.68 H new ATOM 0 HG LEU A 3 -11.508 0.561 -5.896 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -11.829 2.660 -7.183 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -12.570 2.760 -5.567 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -11.016 3.567 -5.885 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -9.845 1.279 -7.566 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -8.956 2.153 -6.296 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -9.094 0.380 -6.226 1.00 2.44 H new ATOM 59 N TYR A 4 -7.841 0.302 -3.182 1.00 0.65 N ATOM 60 CA TYR A 4 -6.441 0.095 -3.515 1.00 0.52 C ATOM 61 C TYR A 4 -5.846 -1.024 -2.681 1.00 0.49 C ATOM 62 O TYR A 4 -6.206 -1.206 -1.519 1.00 0.78 O ATOM 63 CB TYR A 4 -5.665 1.393 -3.327 1.00 0.71 C ATOM 64 CG TYR A 4 -6.161 2.470 -4.258 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.754 2.526 -5.584 1.00 1.14 C ATOM 66 CD2 TYR A 4 -7.010 3.462 -3.788 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.184 3.544 -6.416 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.447 4.474 -4.611 1.00 1.64 C ATOM 69 CZ TYR A 4 -7.117 4.395 -6.020 1.00 1.70 C ATOM 70 OH TYR A 4 -7.464 5.531 -6.749 1.00 2.08 O ATOM 0 H TYR A 4 -8.001 0.922 -2.388 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.370 -0.203 -4.561 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.761 1.730 -2.295 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.605 1.214 -3.507 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.093 1.765 -5.971 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.333 3.439 -2.758 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.753 3.646 -7.401 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -8.019 5.302 -4.219 1.00 1.64 H new ATOM 0 HH TYR A 4 -8.173 6.018 -6.279 1.00 2.08 H new ATOM 80 N ALA A 5 -4.939 -1.780 -3.275 1.00 0.32 N ATOM 81 CA ALA A 5 -4.379 -2.936 -2.603 1.00 0.28 C ATOM 82 C ALA A 5 -2.904 -3.111 -2.910 1.00 0.24 C ATOM 83 O ALA A 5 -2.494 -3.132 -4.071 1.00 0.35 O ATOM 84 CB ALA A 5 -5.146 -4.190 -2.991 1.00 0.33 C ATOM 0 H ALA A 5 -4.578 -1.615 -4.214 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.474 -2.770 -1.530 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.716 -5.052 -2.480 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.191 -4.081 -2.702 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.081 -4.337 -4.069 1.00 0.33 H new ATOM 90 N CYS A 6 -2.118 -3.219 -1.858 1.00 0.18 N ATOM 91 CA CYS A 6 -0.723 -3.574 -1.980 1.00 0.19 C ATOM 92 C CYS A 6 -0.615 -5.092 -2.050 1.00 0.20 C ATOM 93 O CYS A 6 -0.798 -5.783 -1.043 1.00 0.24 O ATOM 94 CB CYS A 6 0.056 -3.043 -0.787 1.00 0.22 C ATOM 95 SG CYS A 6 1.843 -3.249 -0.922 1.00 0.37 S ATOM 0 H CYS A 6 -2.429 -3.063 -0.899 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.303 -3.133 -2.884 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.168 -1.984 -0.663 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.290 -3.550 0.114 1.00 0.22 H new ATOM 100 N ASP A 7 -0.351 -5.602 -3.242 1.00 0.36 N ATOM 101 CA ASP A 7 -0.321 -7.041 -3.479 1.00 0.49 C ATOM 102 C ASP A 7 0.862 -7.695 -2.778 1.00 0.48 C ATOM 103 O ASP A 7 1.756 -7.007 -2.280 1.00 0.45 O ATOM 104 CB ASP A 7 -0.245 -7.330 -4.980 1.00 0.69 C ATOM 105 CG ASP A 7 1.101 -6.957 -5.572 1.00 1.30 C ATOM 106 OD1 ASP A 7 1.983 -7.838 -5.664 1.00 1.65 O ATOM 107 OD2 ASP A 7 1.279 -5.783 -5.955 1.00 2.05 O ATOM 0 H ASP A 7 -0.153 -5.038 -4.068 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.240 -7.461 -3.071 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.435 -8.389 -5.154 1.00 0.69 H new ATOM 0 HB3 ASP A 7 -1.031 -6.777 -5.494 1.00 0.69 H new ATOM 112 N SER A 8 0.838 -9.027 -2.747 1.00 0.58 N ATOM 113 CA SER A 8 1.903 -9.843 -2.160 1.00 0.64 C ATOM 114 C SER A 8 1.821 -9.859 -0.631 1.00 0.68 C ATOM 115 O SER A 8 1.891 -10.919 -0.011 1.00 1.11 O ATOM 116 CB SER A 8 3.287 -9.377 -2.628 1.00 0.69 C ATOM 117 OG SER A 8 3.393 -9.427 -4.047 1.00 1.41 O ATOM 0 H SER A 8 0.070 -9.577 -3.133 1.00 0.58 H new ATOM 0 HA SER A 8 1.757 -10.864 -2.511 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.467 -8.359 -2.283 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.056 -10.006 -2.181 1.00 0.69 H new ATOM 0 HG SER A 8 2.723 -8.833 -4.446 1.00 1.41 H new ATOM 123 N CYS A 9 1.672 -8.692 -0.025 1.00 0.36 N ATOM 124 CA CYS A 9 1.522 -8.607 1.421 1.00 0.38 C ATOM 125 C CYS A 9 0.047 -8.579 1.806 1.00 0.37 C ATOM 126 O CYS A 9 -0.338 -9.018 2.891 1.00 0.49 O ATOM 127 CB CYS A 9 2.250 -7.369 1.947 1.00 0.39 C ATOM 128 SG CYS A 9 2.976 -6.372 0.636 1.00 0.72 S ATOM 0 H CYS A 9 1.652 -7.794 -0.508 1.00 0.36 H new ATOM 0 HA CYS A 9 1.968 -9.491 1.877 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.550 -6.757 2.516 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.035 -7.681 2.636 1.00 0.39 H new ATOM 133 N GLY A 10 -0.777 -8.091 0.886 1.00 0.32 N ATOM 134 CA GLY A 10 -2.205 -8.035 1.117 1.00 0.34 C ATOM 135 C GLY A 10 -2.601 -6.835 1.946 1.00 0.34 C ATOM 136 O GLY A 10 -3.234 -6.975 2.992 1.00 0.62 O ATOM 0 H GLY A 10 -0.478 -7.732 -0.020 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.725 -8.001 0.160 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.526 -8.946 1.622 1.00 0.34 H new ATOM 140 N ASP A 11 -2.222 -5.652 1.485 1.00 0.17 N ATOM 141 CA ASP A 11 -2.504 -4.431 2.222 1.00 0.23 C ATOM 142 C ASP A 11 -3.611 -3.641 1.524 1.00 0.26 C ATOM 143 O ASP A 11 -3.353 -2.916 0.561 1.00 0.47 O ATOM 144 CB ASP A 11 -1.238 -3.568 2.340 1.00 0.33 C ATOM 145 CG ASP A 11 -0.009 -4.348 2.775 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.120 -4.639 3.977 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.862 -4.637 1.909 1.00 1.24 O ATOM 0 H ASP A 11 -1.721 -5.513 0.608 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.836 -4.701 3.225 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.038 -3.098 1.377 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.421 -2.766 3.055 1.00 0.33 H new ATOM 152 N LYS A 12 -4.847 -3.805 1.993 1.00 0.30 N ATOM 153 CA LYS A 12 -5.989 -3.090 1.426 1.00 0.35 C ATOM 154 C LYS A 12 -6.069 -1.677 1.993 1.00 0.28 C ATOM 155 O LYS A 12 -6.432 -1.484 3.156 1.00 0.34 O ATOM 156 CB LYS A 12 -7.297 -3.838 1.720 1.00 0.52 C ATOM 157 CG LYS A 12 -7.333 -5.260 1.181 1.00 0.84 C ATOM 158 CD LYS A 12 -7.201 -5.299 -0.333 1.00 1.06 C ATOM 159 CE LYS A 12 -8.383 -4.634 -1.025 1.00 1.53 C ATOM 160 NZ LYS A 12 -9.655 -5.366 -0.787 1.00 2.22 N ATOM 0 H LYS A 12 -5.083 -4.428 2.765 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.849 -3.034 0.346 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.453 -3.865 2.798 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.128 -3.277 1.292 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.526 -5.838 1.630 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.268 -5.736 1.476 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -6.279 -4.799 -0.630 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -7.123 -6.335 -0.664 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -8.483 -3.609 -0.667 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -8.191 -4.580 -2.097 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -10.393 -4.994 -1.419 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -9.514 -6.379 -0.978 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -9.950 -5.238 0.202 1.00 2.22 H new ATOM 174 N PHE A 13 -5.720 -0.696 1.175 1.00 0.25 N ATOM 175 CA PHE A 13 -5.717 0.692 1.611 1.00 0.25 C ATOM 176 C PHE A 13 -6.944 1.449 1.127 1.00 0.26 C ATOM 177 O PHE A 13 -7.422 1.259 0.002 1.00 0.41 O ATOM 178 CB PHE A 13 -4.453 1.406 1.141 1.00 0.32 C ATOM 179 CG PHE A 13 -3.284 1.183 2.050 1.00 0.34 C ATOM 180 CD1 PHE A 13 -2.981 2.092 3.045 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.477 0.069 1.894 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.895 1.894 3.874 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.390 -0.137 2.720 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.138 0.764 3.759 1.00 0.44 C ATOM 0 H PHE A 13 -5.435 -0.835 0.206 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.740 0.678 2.701 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.198 1.061 0.139 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.652 2.475 1.069 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.600 2.967 3.176 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.700 -0.647 1.117 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.643 2.636 4.617 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.741 -0.986 2.565 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.347 0.567 4.468 1.00 0.44 H new ATOM 194 N LEU A 14 -7.439 2.318 1.998 1.00 0.28 N ATOM 195 CA LEU A 14 -8.557 3.191 1.683 1.00 0.37 C ATOM 196 C LEU A 14 -8.033 4.461 1.028 1.00 0.33 C ATOM 197 O LEU A 14 -8.789 5.261 0.478 1.00 0.52 O ATOM 198 CB LEU A 14 -9.349 3.545 2.952 1.00 0.57 C ATOM 199 CG LEU A 14 -10.182 2.414 3.582 1.00 1.15 C ATOM 200 CD1 LEU A 14 -9.302 1.270 4.064 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.010 2.953 4.739 1.00 1.81 C ATOM 0 H LEU A 14 -7.075 2.436 2.943 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.227 2.672 0.998 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -8.646 3.909 3.702 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.020 4.371 2.716 1.00 0.57 H new ATOM 0 HG LEU A 14 -10.846 2.025 2.811 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -9.926 0.491 4.502 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -8.746 0.859 3.221 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -8.603 1.640 4.814 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -11.595 2.144 5.176 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -10.347 3.372 5.496 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -11.682 3.730 4.375 1.00 1.81 H new ATOM 213 N ASP A 15 -6.722 4.624 1.089 1.00 0.32 N ATOM 214 CA ASP A 15 -6.052 5.784 0.524 1.00 0.36 C ATOM 215 C ASP A 15 -5.163 5.354 -0.629 1.00 0.23 C ATOM 216 O ASP A 15 -4.587 4.269 -0.600 1.00 0.25 O ATOM 217 CB ASP A 15 -5.192 6.474 1.585 1.00 0.58 C ATOM 218 CG ASP A 15 -6.010 7.126 2.677 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.145 8.366 2.658 1.00 1.54 O ATOM 220 OD2 ASP A 15 -6.516 6.405 3.563 1.00 2.03 O ATOM 0 H ASP A 15 -6.092 3.956 1.532 1.00 0.32 H new ATOM 0 HA ASP A 15 -6.811 6.480 0.168 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -4.519 5.742 2.031 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.569 7.229 1.105 1.00 0.58 H new ATOM 225 N ALA A 16 -5.047 6.205 -1.634 1.00 0.25 N ATOM 226 CA ALA A 16 -4.200 5.917 -2.781 1.00 0.28 C ATOM 227 C ALA A 16 -2.834 6.500 -2.517 1.00 0.21 C ATOM 228 O ALA A 16 -1.800 5.878 -2.765 1.00 0.23 O ATOM 229 CB ALA A 16 -4.792 6.503 -4.054 1.00 0.45 C ATOM 0 H ALA A 16 -5.529 7.103 -1.680 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.127 4.839 -2.922 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -4.140 6.274 -4.897 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.777 6.071 -4.229 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.883 7.584 -3.949 1.00 0.45 H new ATOM 235 N ASN A 17 -2.865 7.703 -1.981 1.00 0.22 N ATOM 236 CA ASN A 17 -1.676 8.420 -1.577 1.00 0.28 C ATOM 237 C ASN A 17 -0.841 7.578 -0.618 1.00 0.24 C ATOM 238 O ASN A 17 0.365 7.426 -0.797 1.00 0.28 O ATOM 239 CB ASN A 17 -2.103 9.731 -0.921 1.00 0.39 C ATOM 240 CG ASN A 17 -0.940 10.538 -0.368 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.180 10.456 -0.867 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.205 11.340 0.651 1.00 1.45 N ATOM 0 H ASN A 17 -3.730 8.216 -1.812 1.00 0.22 H new ATOM 0 HA ASN A 17 -1.056 8.632 -2.448 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.640 10.336 -1.652 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.801 9.513 -0.113 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.466 11.919 1.050 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -2.148 11.379 1.037 1.00 1.45 H new ATOM 249 N SER A 18 -1.500 7.001 0.377 1.00 0.20 N ATOM 250 CA SER A 18 -0.818 6.181 1.372 1.00 0.20 C ATOM 251 C SER A 18 -0.503 4.793 0.824 1.00 0.17 C ATOM 252 O SER A 18 0.375 4.111 1.335 1.00 0.24 O ATOM 253 CB SER A 18 -1.677 6.060 2.631 1.00 0.26 C ATOM 254 OG SER A 18 -2.039 7.339 3.127 1.00 1.05 O ATOM 0 H SER A 18 -2.507 7.085 0.518 1.00 0.20 H new ATOM 0 HA SER A 18 0.124 6.670 1.622 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.576 5.485 2.408 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.130 5.511 3.397 1.00 0.26 H new ATOM 0 HG SER A 18 -2.589 7.234 3.931 1.00 1.05 H new ATOM 260 N LEU A 19 -1.218 4.379 -0.212 1.00 0.15 N ATOM 261 CA LEU A 19 -0.976 3.082 -0.831 1.00 0.16 C ATOM 262 C LEU A 19 0.344 3.110 -1.580 1.00 0.13 C ATOM 263 O LEU A 19 1.235 2.313 -1.308 1.00 0.13 O ATOM 264 CB LEU A 19 -2.127 2.727 -1.776 1.00 0.25 C ATOM 265 CG LEU A 19 -2.086 1.333 -2.422 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.289 1.335 -3.715 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.519 0.296 -1.463 1.00 0.87 C ATOM 0 H LEU A 19 -1.969 4.920 -0.641 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.921 2.318 -0.056 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.062 2.818 -1.223 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.155 3.470 -2.573 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.116 1.065 -2.658 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.284 0.332 -4.141 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.745 2.027 -4.423 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.265 1.648 -3.511 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.503 -0.679 -1.949 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.504 0.577 -1.181 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.143 0.246 -0.571 1.00 0.87 H new ATOM 279 N ALA A 20 0.451 4.028 -2.531 1.00 0.17 N ATOM 280 CA ALA A 20 1.694 4.231 -3.271 1.00 0.20 C ATOM 281 C ALA A 20 2.850 4.551 -2.323 1.00 0.17 C ATOM 282 O ALA A 20 3.988 4.157 -2.569 1.00 0.20 O ATOM 283 CB ALA A 20 1.527 5.337 -4.302 1.00 0.26 C ATOM 0 H ALA A 20 -0.310 4.647 -2.811 1.00 0.17 H new ATOM 0 HA ALA A 20 1.932 3.304 -3.793 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.463 5.474 -4.843 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.739 5.064 -5.004 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.260 6.266 -3.799 1.00 0.26 H new ATOM 289 N GLN A 21 2.546 5.248 -1.232 1.00 0.16 N ATOM 290 CA GLN A 21 3.525 5.538 -0.207 1.00 0.18 C ATOM 291 C GLN A 21 3.910 4.257 0.533 1.00 0.13 C ATOM 292 O GLN A 21 5.047 4.087 0.968 1.00 0.15 O ATOM 293 CB GLN A 21 2.928 6.578 0.743 1.00 0.25 C ATOM 294 CG GLN A 21 3.293 6.380 2.195 1.00 0.27 C ATOM 295 CD GLN A 21 4.677 6.908 2.539 1.00 0.60 C ATOM 296 OE1 GLN A 21 5.570 6.939 1.694 1.00 1.29 O ATOM 297 NE2 GLN A 21 4.866 7.319 3.784 1.00 1.31 N ATOM 0 H GLN A 21 1.617 5.623 -1.041 1.00 0.16 H new ATOM 0 HA GLN A 21 4.436 5.939 -0.650 1.00 0.18 H new ATOM 0 HB2 GLN A 21 3.257 7.569 0.430 1.00 0.25 H new ATOM 0 HB3 GLN A 21 1.842 6.558 0.648 1.00 0.25 H new ATOM 0 HG2 GLN A 21 2.554 6.880 2.821 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.246 5.317 2.434 1.00 0.27 H new ATOM 0 HE21 GLN A 21 4.100 7.278 4.457 1.00 1.31 H new ATOM 0 HE22 GLN A 21 5.777 7.677 4.070 1.00 1.31 H new ATOM 306 N HIS A 22 2.958 3.351 0.649 1.00 0.10 N ATOM 307 CA HIS A 22 3.177 2.079 1.315 1.00 0.10 C ATOM 308 C HIS A 22 4.065 1.172 0.466 1.00 0.10 C ATOM 309 O HIS A 22 4.939 0.486 0.981 1.00 0.12 O ATOM 310 CB HIS A 22 1.835 1.404 1.616 1.00 0.12 C ATOM 311 CG HIS A 22 1.951 -0.025 2.030 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.172 -0.445 3.320 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.882 -1.145 1.276 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.235 -1.780 3.310 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.063 -2.259 2.088 1.00 0.21 N ATOM 0 H HIS A 22 2.013 3.474 0.286 1.00 0.10 H new ATOM 0 HA HIS A 22 3.691 2.262 2.259 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.330 1.960 2.406 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.203 1.464 0.730 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.270 0.155 4.139 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.713 -1.170 0.210 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.404 -2.389 4.186 1.00 0.21 H new ATOM 323 N VAL A 23 3.854 1.167 -0.837 1.00 0.13 N ATOM 324 CA VAL A 23 4.730 0.404 -1.715 1.00 0.18 C ATOM 325 C VAL A 23 6.126 1.019 -1.718 1.00 0.19 C ATOM 326 O VAL A 23 7.106 0.366 -2.071 1.00 0.23 O ATOM 327 CB VAL A 23 4.193 0.268 -3.159 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.740 -1.160 -3.416 1.00 0.30 C ATOM 329 CG2 VAL A 23 3.042 1.213 -3.410 1.00 0.21 C ATOM 0 H VAL A 23 3.101 1.670 -1.306 1.00 0.13 H new ATOM 0 HA VAL A 23 4.771 -0.609 -1.314 1.00 0.18 H new ATOM 0 HB VAL A 23 5.004 0.525 -3.840 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.364 -1.244 -4.436 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.583 -1.839 -3.283 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.948 -1.422 -2.714 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.688 1.092 -4.434 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.231 0.990 -2.717 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.375 2.240 -3.260 1.00 0.21 H new ATOM 339 N ARG A 24 6.210 2.275 -1.289 1.00 0.18 N ATOM 340 CA ARG A 24 7.494 2.929 -1.088 1.00 0.21 C ATOM 341 C ARG A 24 8.189 2.386 0.146 1.00 0.18 C ATOM 342 O ARG A 24 9.404 2.177 0.133 1.00 0.22 O ATOM 343 CB ARG A 24 7.333 4.432 -0.932 1.00 0.26 C ATOM 344 CG ARG A 24 6.818 5.116 -2.182 1.00 0.33 C ATOM 345 CD ARG A 24 6.719 6.619 -2.000 1.00 0.85 C ATOM 346 NE ARG A 24 6.486 7.300 -3.271 1.00 1.65 N ATOM 347 CZ ARG A 24 7.295 8.237 -3.768 1.00 2.54 C ATOM 348 NH1 ARG A 24 8.369 8.621 -3.087 1.00 2.86 N ATOM 349 NH2 ARG A 24 7.030 8.786 -4.948 1.00 3.52 N ATOM 0 H ARG A 24 5.402 2.859 -1.074 1.00 0.18 H new ATOM 0 HA ARG A 24 8.097 2.723 -1.972 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.648 4.633 -0.109 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.295 4.866 -0.659 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.481 4.894 -3.018 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.837 4.715 -2.438 1.00 0.33 H new ATOM 0 HD2 ARG A 24 5.908 6.850 -1.309 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.638 6.993 -1.549 1.00 0.85 H new ATOM 0 HE ARG A 24 5.658 7.045 -3.809 1.00 1.65 H new ATOM 0 HH11 ARG A 24 8.577 8.199 -2.182 1.00 2.86 H new ATOM 0 HH12 ARG A 24 8.986 9.338 -3.469 1.00 2.86 H new ATOM 0 HH21 ARG A 24 6.208 8.491 -5.475 1.00 3.52 H new ATOM 0 HH22 ARG A 24 7.649 9.502 -5.328 1.00 3.52 H new ATOM 363 N ILE A 25 7.430 2.160 1.220 1.00 0.16 N ATOM 364 CA ILE A 25 8.031 1.645 2.443 1.00 0.21 C ATOM 365 C ILE A 25 8.623 0.254 2.197 1.00 0.25 C ATOM 366 O ILE A 25 9.526 -0.185 2.905 1.00 0.35 O ATOM 367 CB ILE A 25 7.055 1.599 3.654 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.076 0.424 3.550 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.300 2.916 3.779 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.262 0.191 4.804 1.00 0.32 C ATOM 0 H ILE A 25 6.424 2.322 1.266 1.00 0.16 H new ATOM 0 HA ILE A 25 8.819 2.349 2.711 1.00 0.21 H new ATOM 0 HB ILE A 25 7.652 1.449 4.554 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.397 0.602 2.716 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.635 -0.482 3.318 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.622 2.867 4.631 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.010 3.730 3.927 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.727 3.095 2.869 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.594 -0.656 4.652 1.00 0.32 H new ATOM 0 HD12 ILE A 25 5.931 -0.020 5.638 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.674 1.081 5.027 1.00 0.32 H new ATOM 382 N HIS A 26 8.112 -0.424 1.169 1.00 0.25 N ATOM 383 CA HIS A 26 8.646 -1.721 0.762 1.00 0.34 C ATOM 384 C HIS A 26 9.943 -1.558 -0.023 1.00 0.49 C ATOM 385 O HIS A 26 10.877 -2.343 0.140 1.00 0.65 O ATOM 386 CB HIS A 26 7.629 -2.497 -0.082 1.00 0.34 C ATOM 387 CG HIS A 26 6.433 -2.968 0.685 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.501 -3.848 1.746 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.118 -2.664 0.535 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.254 -4.049 2.195 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.386 -3.352 1.497 1.00 0.40 N ATOM 0 H HIS A 26 7.329 -0.095 0.604 1.00 0.25 H new ATOM 0 HA HIS A 26 8.852 -2.286 1.671 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.294 -1.863 -0.903 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.125 -3.360 -0.527 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.350 -4.271 2.122 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.708 -1.997 -0.209 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.997 -4.697 3.020 1.00 0.36 H new ATOM 399 N THR A 27 10.007 -0.529 -0.864 1.00 0.63 N ATOM 400 CA THR A 27 11.190 -0.287 -1.683 1.00 0.86 C ATOM 401 C THR A 27 12.358 0.238 -0.846 1.00 1.02 C ATOM 402 O THR A 27 13.466 0.423 -1.351 1.00 1.20 O ATOM 403 CB THR A 27 10.890 0.696 -2.836 1.00 1.16 C ATOM 404 OG1 THR A 27 10.281 1.896 -2.331 1.00 1.78 O ATOM 405 CG2 THR A 27 9.976 0.056 -3.869 1.00 1.94 C ATOM 0 H THR A 27 9.256 0.148 -0.996 1.00 0.63 H new ATOM 0 HA THR A 27 11.475 -1.248 -2.111 1.00 0.86 H new ATOM 0 HB THR A 27 11.837 0.950 -3.313 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.267 1.868 -1.351 1.00 1.78 H new ATOM 0 HG21 THR A 27 9.779 0.767 -4.671 1.00 1.94 H new ATOM 0 HG22 THR A 27 10.457 -0.831 -4.281 1.00 1.94 H new ATOM 0 HG23 THR A 27 9.036 -0.228 -3.397 1.00 1.94 H new ATOM 413 N ALA A 28 12.104 0.483 0.434 1.00 1.23 N ATOM 414 CA ALA A 28 13.149 0.905 1.351 1.00 1.60 C ATOM 415 C ALA A 28 14.010 -0.287 1.754 1.00 2.16 C ATOM 416 O ALA A 28 13.490 -1.382 1.980 1.00 2.81 O ATOM 417 CB ALA A 28 12.543 1.568 2.576 1.00 2.17 C ATOM 0 H ALA A 28 11.181 0.396 0.858 1.00 1.23 H new ATOM 0 HA ALA A 28 13.784 1.634 0.847 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.339 1.878 3.253 1.00 2.17 H new ATOM 0 HB2 ALA A 28 11.966 2.441 2.270 1.00 2.17 H new ATOM 0 HB3 ALA A 28 11.888 0.861 3.086 1.00 2.17 H new ATOM 423 N GLN A 29 15.321 -0.061 1.829 1.00 2.71 N ATOM 424 CA GLN A 29 16.289 -1.107 2.157 1.00 3.78 C ATOM 425 C GLN A 29 16.254 -2.226 1.116 1.00 4.53 C ATOM 426 O GLN A 29 15.680 -3.304 1.395 1.00 5.09 O ATOM 427 CB GLN A 29 16.041 -1.674 3.562 1.00 4.25 C ATOM 428 CG GLN A 29 16.121 -0.631 4.668 1.00 4.90 C ATOM 429 CD GLN A 29 16.027 -1.240 6.049 1.00 5.67 C ATOM 430 OE1 GLN A 29 14.939 -1.399 6.605 1.00 6.36 O ATOM 431 NE2 GLN A 29 17.169 -1.574 6.620 1.00 5.91 N ATOM 432 OXT GLN A 29 16.787 -2.014 0.009 1.00 4.97 O ATOM 0 H GLN A 29 15.742 0.853 1.664 1.00 2.71 H new ATOM 0 HA GLN A 29 17.281 -0.655 2.145 1.00 3.78 H new ATOM 0 HB2 GLN A 29 15.057 -2.141 3.587 1.00 4.25 H new ATOM 0 HB3 GLN A 29 16.771 -2.458 3.761 1.00 4.25 H new ATOM 0 HG2 GLN A 29 17.060 -0.084 4.579 1.00 4.90 H new ATOM 0 HG3 GLN A 29 15.317 0.093 4.539 1.00 4.90 H new ATOM 0 HE21 GLN A 29 18.049 -1.426 6.126 1.00 5.91 H new ATOM 0 HE22 GLN A 29 17.172 -1.980 7.556 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.591 -4.142 1.066 1.00 0.34 ZN