USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 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= -0.0257 X(o=-0.026,f=-0.032) USER MOD Single : A 1 HIS N :NH3+ -177:sc= 0 (180deg=-0.0354) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 29:sc= 0.124 USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= 0.859 (180deg=0.629) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 18 SER OG : rot 84:sc= 1.26 USER MOD Single : A 21 GLN : amide:sc= -0.0476 K(o=-0.048,f=-1.1) USER MOD Single : A 27 THR OG1 : rot -53:sc= 1.08 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.815 -1.937 1.053 1.00 3.19 N ATOM 2 CA HIS A 1 -14.503 -0.922 0.019 1.00 2.65 C ATOM 3 C HIS A 1 -12.993 -0.835 -0.178 1.00 2.25 C ATOM 4 O HIS A 1 -12.403 0.240 -0.063 1.00 2.59 O ATOM 5 CB HIS A 1 -15.049 0.454 0.428 1.00 3.09 C ATOM 6 CG HIS A 1 -16.528 0.487 0.672 1.00 3.82 C ATOM 7 ND1 HIS A 1 -17.079 0.759 1.907 1.00 4.55 N ATOM 8 CD2 HIS A 1 -17.574 0.296 -0.167 1.00 4.47 C ATOM 9 CE1 HIS A 1 -18.395 0.732 1.815 1.00 5.41 C ATOM 10 NE2 HIS A 1 -18.722 0.457 0.568 1.00 5.39 N ATOM 0 H1 HIS A 1 -15.846 -2.030 1.148 1.00 3.19 H new ATOM 0 H2 HIS A 1 -14.409 -2.853 0.774 1.00 3.19 H new ATOM 0 H3 HIS A 1 -14.409 -1.641 1.963 1.00 3.19 H new ATOM 0 HA HIS A 1 -14.977 -1.222 -0.915 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -14.537 0.780 1.333 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -14.806 1.174 -0.353 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -17.516 0.061 -1.219 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -19.088 0.906 2.625 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -19.673 0.377 0.208 1.00 5.39 H new ATOM 21 N ILE A 2 -12.367 -1.968 -0.465 1.00 1.94 N ATOM 22 CA ILE A 2 -10.912 -2.032 -0.549 1.00 1.74 C ATOM 23 C ILE A 2 -10.420 -2.203 -1.988 1.00 1.32 C ATOM 24 O ILE A 2 -10.188 -3.318 -2.461 1.00 1.66 O ATOM 25 CB ILE A 2 -10.354 -3.170 0.334 1.00 2.25 C ATOM 26 CG1 ILE A 2 -11.085 -4.489 0.051 1.00 2.50 C ATOM 27 CG2 ILE A 2 -10.474 -2.798 1.806 1.00 3.02 C ATOM 28 CD1 ILE A 2 -10.508 -5.684 0.781 1.00 2.80 C ATOM 0 H ILE A 2 -12.841 -2.853 -0.643 1.00 1.94 H new ATOM 0 HA ILE A 2 -10.538 -1.077 -0.180 1.00 1.74 H new ATOM 0 HB ILE A 2 -9.300 -3.309 0.092 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -12.133 -4.378 0.329 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -11.059 -4.684 -1.021 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -10.078 -3.607 2.419 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -9.908 -1.886 1.998 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -11.522 -2.634 2.055 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -11.080 -6.576 0.528 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -9.468 -5.824 0.485 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -10.560 -5.513 1.856 1.00 2.80 H new ATOM 40 N LEU A 3 -10.275 -1.093 -2.688 1.00 1.06 N ATOM 41 CA LEU A 3 -9.724 -1.114 -4.035 1.00 1.17 C ATOM 42 C LEU A 3 -8.213 -0.943 -3.995 1.00 0.96 C ATOM 43 O LEU A 3 -7.472 -1.668 -4.665 1.00 1.32 O ATOM 44 CB LEU A 3 -10.321 0.004 -4.887 1.00 1.68 C ATOM 45 CG LEU A 3 -9.672 0.170 -6.263 1.00 2.13 C ATOM 46 CD1 LEU A 3 -10.261 -0.815 -7.261 1.00 2.91 C ATOM 47 CD2 LEU A 3 -9.806 1.602 -6.747 1.00 2.44 C ATOM 0 H LEU A 3 -10.530 -0.165 -2.349 1.00 1.06 H new ATOM 0 HA LEU A 3 -9.975 -2.078 -4.477 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -11.385 -0.189 -5.022 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -10.234 0.944 -4.343 1.00 1.68 H new ATOM 0 HG LEU A 3 -8.609 -0.052 -6.173 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -9.784 -0.678 -8.232 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -10.089 -1.833 -6.912 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -11.333 -0.640 -7.355 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -9.339 1.700 -7.727 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -10.861 1.864 -6.821 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -9.314 2.272 -6.042 1.00 2.44 H new ATOM 59 N TYR A 4 -7.770 0.021 -3.202 1.00 0.65 N ATOM 60 CA TYR A 4 -6.373 0.420 -3.179 1.00 0.52 C ATOM 61 C TYR A 4 -5.542 -0.515 -2.305 1.00 0.49 C ATOM 62 O TYR A 4 -5.065 -0.131 -1.239 1.00 0.78 O ATOM 63 CB TYR A 4 -6.258 1.865 -2.690 1.00 0.71 C ATOM 64 CG TYR A 4 -6.807 2.860 -3.684 1.00 0.99 C ATOM 65 CD1 TYR A 4 -6.196 3.063 -4.912 1.00 1.14 C ATOM 66 CD2 TYR A 4 -7.935 3.611 -3.379 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.695 3.987 -5.811 1.00 1.50 C ATOM 68 CE2 TYR A 4 -8.439 4.532 -4.271 1.00 1.64 C ATOM 69 CZ TYR A 4 -7.814 4.664 -5.542 1.00 1.70 C ATOM 70 OH TYR A 4 -8.324 5.641 -6.373 1.00 2.08 O ATOM 0 H TYR A 4 -8.365 0.545 -2.561 1.00 0.65 H new ATOM 0 HA TYR A 4 -5.978 0.354 -4.193 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -6.792 1.969 -1.745 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -5.211 2.095 -2.491 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.317 2.491 -5.170 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -8.425 3.471 -2.427 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -6.174 4.163 -6.741 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -9.292 5.142 -4.011 1.00 1.64 H new ATOM 0 HH TYR A 4 -9.147 6.004 -5.984 1.00 2.08 H new ATOM 80 N ALA A 5 -5.369 -1.742 -2.766 1.00 0.32 N ATOM 81 CA ALA A 5 -4.652 -2.748 -2.004 1.00 0.28 C ATOM 82 C ALA A 5 -3.195 -2.858 -2.442 1.00 0.24 C ATOM 83 O ALA A 5 -2.885 -2.818 -3.635 1.00 0.35 O ATOM 84 CB ALA A 5 -5.343 -4.095 -2.147 1.00 0.33 C ATOM 0 H ALA A 5 -5.717 -2.066 -3.668 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.660 -2.442 -0.958 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.800 -4.845 -1.573 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.364 -4.021 -1.773 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.361 -4.385 -3.198 1.00 0.33 H new ATOM 90 N CYS A 6 -2.310 -2.979 -1.466 1.00 0.18 N ATOM 91 CA CYS A 6 -0.910 -3.258 -1.725 1.00 0.19 C ATOM 92 C CYS A 6 -0.734 -4.749 -1.997 1.00 0.20 C ATOM 93 O CYS A 6 -1.007 -5.591 -1.131 1.00 0.24 O ATOM 94 CB CYS A 6 -0.059 -2.836 -0.533 1.00 0.22 C ATOM 95 SG CYS A 6 1.716 -3.060 -0.777 1.00 0.37 S ATOM 0 H CYS A 6 -2.542 -2.887 -0.477 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.585 -2.691 -2.598 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.255 -1.786 -0.314 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.369 -3.408 0.342 1.00 0.22 H new ATOM 100 N ASP A 7 -0.286 -5.065 -3.198 1.00 0.36 N ATOM 101 CA ASP A 7 -0.199 -6.446 -3.656 1.00 0.49 C ATOM 102 C ASP A 7 0.933 -7.210 -2.967 1.00 0.48 C ATOM 103 O ASP A 7 1.839 -6.604 -2.386 1.00 0.45 O ATOM 104 CB ASP A 7 -0.013 -6.472 -5.177 1.00 0.69 C ATOM 105 CG ASP A 7 -0.111 -7.867 -5.757 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.943 -8.479 -6.032 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.247 -8.363 -5.931 1.00 2.05 O ATOM 0 H ASP A 7 0.027 -4.378 -3.883 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.130 -6.947 -3.391 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.767 -5.837 -5.641 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.959 -6.047 -5.427 1.00 0.69 H new ATOM 112 N SER A 8 0.842 -8.544 -3.028 1.00 0.58 N ATOM 113 CA SER A 8 1.831 -9.463 -2.454 1.00 0.64 C ATOM 114 C SER A 8 1.682 -9.590 -0.937 1.00 0.68 C ATOM 115 O SER A 8 1.603 -10.702 -0.407 1.00 1.11 O ATOM 116 CB SER A 8 3.257 -9.047 -2.835 1.00 0.69 C ATOM 117 OG SER A 8 3.434 -9.081 -4.244 1.00 1.41 O ATOM 0 H SER A 8 0.066 -9.023 -3.485 1.00 0.58 H new ATOM 0 HA SER A 8 1.640 -10.448 -2.880 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.459 -8.043 -2.463 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.975 -9.714 -2.358 1.00 0.69 H new ATOM 0 HG SER A 8 2.576 -8.910 -4.686 1.00 1.41 H new ATOM 123 N CYS A 9 1.622 -8.467 -0.238 1.00 0.36 N ATOM 124 CA CYS A 9 1.513 -8.492 1.218 1.00 0.38 C ATOM 125 C CYS A 9 0.051 -8.497 1.641 1.00 0.37 C ATOM 126 O CYS A 9 -0.307 -9.021 2.696 1.00 0.49 O ATOM 127 CB CYS A 9 2.244 -7.295 1.821 1.00 0.39 C ATOM 128 SG CYS A 9 2.974 -6.226 0.574 1.00 0.72 S ATOM 0 H CYS A 9 1.646 -7.533 -0.648 1.00 0.36 H new ATOM 0 HA CYS A 9 1.979 -9.405 1.589 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.546 -6.716 2.426 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.027 -7.652 2.490 1.00 0.39 H new ATOM 133 N GLY A 10 -0.789 -7.922 0.792 1.00 0.32 N ATOM 134 CA GLY A 10 -2.213 -7.927 1.041 1.00 0.34 C ATOM 135 C GLY A 10 -2.645 -6.791 1.937 1.00 0.34 C ATOM 136 O GLY A 10 -3.469 -6.980 2.828 1.00 0.62 O ATOM 0 H GLY A 10 -0.507 -7.451 -0.067 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.745 -7.860 0.092 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.496 -8.875 1.499 1.00 0.34 H new ATOM 140 N ASP A 11 -2.103 -5.610 1.692 1.00 0.17 N ATOM 141 CA ASP A 11 -2.405 -4.449 2.516 1.00 0.23 C ATOM 142 C ASP A 11 -3.493 -3.622 1.849 1.00 0.26 C ATOM 143 O ASP A 11 -3.208 -2.755 1.027 1.00 0.47 O ATOM 144 CB ASP A 11 -1.152 -3.596 2.724 1.00 0.33 C ATOM 145 CG ASP A 11 0.094 -4.429 2.930 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.292 -4.951 4.040 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.893 -4.558 1.969 1.00 1.24 O ATOM 0 H ASP A 11 -1.451 -5.429 0.929 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.754 -4.790 3.491 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.012 -2.947 1.859 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.298 -2.948 3.588 1.00 0.33 H new ATOM 152 N LYS A 12 -4.740 -3.901 2.192 1.00 0.30 N ATOM 153 CA LYS A 12 -5.871 -3.259 1.533 1.00 0.35 C ATOM 154 C LYS A 12 -6.138 -1.882 2.126 1.00 0.28 C ATOM 155 O LYS A 12 -6.650 -1.769 3.241 1.00 0.34 O ATOM 156 CB LYS A 12 -7.141 -4.114 1.647 1.00 0.52 C ATOM 157 CG LYS A 12 -7.039 -5.492 1.006 1.00 0.84 C ATOM 158 CD LYS A 12 -6.348 -6.491 1.914 1.00 1.06 C ATOM 159 CE LYS A 12 -6.298 -7.873 1.289 1.00 1.53 C ATOM 160 NZ LYS A 12 -5.556 -8.839 2.141 1.00 2.22 N ATOM 0 H LYS A 12 -4.997 -4.566 2.921 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.610 -3.152 0.480 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.387 -4.236 2.702 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.969 -3.574 1.187 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.038 -5.854 0.763 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -6.491 -5.415 0.067 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.335 -6.150 2.126 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.874 -6.541 2.868 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -7.313 -8.236 1.128 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -5.822 -7.812 0.310 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -5.278 -9.663 1.571 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -4.705 -8.381 2.525 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -6.165 -9.150 2.925 1.00 2.22 H new ATOM 174 N PHE A 13 -5.775 -0.843 1.390 1.00 0.25 N ATOM 175 CA PHE A 13 -6.042 0.527 1.807 1.00 0.25 C ATOM 176 C PHE A 13 -7.255 1.089 1.069 1.00 0.26 C ATOM 177 O PHE A 13 -7.720 0.520 0.078 1.00 0.41 O ATOM 178 CB PHE A 13 -4.825 1.419 1.543 1.00 0.32 C ATOM 179 CG PHE A 13 -3.589 0.995 2.281 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.473 1.210 3.645 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.542 0.387 1.609 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.334 0.821 4.326 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.403 -0.003 2.284 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.298 0.214 3.644 1.00 0.44 C ATOM 0 H PHE A 13 -5.292 -0.922 0.495 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.250 0.516 2.877 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.615 1.423 0.474 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -5.070 2.444 1.823 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -4.280 1.686 4.182 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.617 0.216 0.545 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -2.255 0.992 5.389 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.594 -0.478 1.749 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.407 -0.091 4.173 1.00 0.44 H new ATOM 194 N LEU A 14 -7.759 2.212 1.559 1.00 0.28 N ATOM 195 CA LEU A 14 -8.859 2.914 0.908 1.00 0.37 C ATOM 196 C LEU A 14 -8.365 4.270 0.425 1.00 0.33 C ATOM 197 O LEU A 14 -9.147 5.190 0.173 1.00 0.52 O ATOM 198 CB LEU A 14 -10.047 3.098 1.864 1.00 0.57 C ATOM 199 CG LEU A 14 -10.806 1.822 2.264 1.00 1.15 C ATOM 200 CD1 LEU A 14 -10.009 0.993 3.260 1.00 1.91 C ATOM 201 CD2 LEU A 14 -12.166 2.179 2.842 1.00 1.81 C ATOM 0 H LEU A 14 -7.422 2.660 2.411 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.203 2.318 0.062 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.683 3.578 2.772 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.755 3.786 1.401 1.00 0.57 H new ATOM 0 HG LEU A 14 -10.948 1.220 1.367 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.573 0.098 3.522 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -9.057 0.704 2.814 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.825 1.582 4.158 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.693 1.267 3.121 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -12.033 2.806 3.724 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -12.748 2.720 2.096 1.00 1.81 H new ATOM 213 N ASP A 15 -7.052 4.377 0.301 1.00 0.32 N ATOM 214 CA ASP A 15 -6.401 5.625 -0.065 1.00 0.36 C ATOM 215 C ASP A 15 -5.199 5.335 -0.952 1.00 0.23 C ATOM 216 O ASP A 15 -4.495 4.350 -0.743 1.00 0.25 O ATOM 217 CB ASP A 15 -5.964 6.364 1.202 1.00 0.58 C ATOM 218 CG ASP A 15 -5.326 7.701 0.904 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.048 8.621 0.465 1.00 1.54 O ATOM 220 OD2 ASP A 15 -4.105 7.844 1.115 1.00 2.03 O ATOM 0 H ASP A 15 -6.407 3.601 0.451 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.099 6.254 -0.617 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.830 6.514 1.847 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.258 5.744 1.755 1.00 0.58 H new ATOM 225 N ALA A 16 -4.958 6.197 -1.934 1.00 0.25 N ATOM 226 CA ALA A 16 -3.937 5.937 -2.941 1.00 0.28 C ATOM 227 C ALA A 16 -2.630 6.544 -2.495 1.00 0.21 C ATOM 228 O ALA A 16 -1.560 5.961 -2.658 1.00 0.23 O ATOM 229 CB ALA A 16 -4.359 6.495 -4.290 1.00 0.45 C ATOM 0 H ALA A 16 -5.455 7.080 -2.054 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.810 4.860 -3.053 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.583 6.290 -5.027 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.291 6.024 -4.603 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.507 7.572 -4.208 1.00 0.45 H new ATOM 235 N ASN A 17 -2.749 7.722 -1.913 1.00 0.22 N ATOM 236 CA ASN A 17 -1.628 8.440 -1.336 1.00 0.28 C ATOM 237 C ASN A 17 -0.855 7.548 -0.359 1.00 0.24 C ATOM 238 O ASN A 17 0.369 7.422 -0.439 1.00 0.28 O ATOM 239 CB ASN A 17 -2.173 9.670 -0.616 1.00 0.39 C ATOM 240 CG ASN A 17 -1.116 10.426 0.168 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.044 10.498 -0.235 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.509 10.989 1.298 1.00 1.45 N ATOM 0 H ASN A 17 -3.638 8.214 -1.826 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.936 8.740 -2.123 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.622 10.342 -1.348 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.968 9.362 0.063 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.841 11.506 1.870 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -2.480 10.907 1.598 1.00 1.45 H new ATOM 249 N SER A 18 -1.588 6.914 0.546 1.00 0.20 N ATOM 250 CA SER A 18 -0.999 6.034 1.549 1.00 0.20 C ATOM 251 C SER A 18 -0.622 4.689 0.937 1.00 0.17 C ATOM 252 O SER A 18 0.272 4.007 1.430 1.00 0.24 O ATOM 253 CB SER A 18 -1.987 5.838 2.702 1.00 0.26 C ATOM 254 OG SER A 18 -2.513 7.086 3.136 1.00 1.05 O ATOM 0 H SER A 18 -2.603 6.994 0.607 1.00 0.20 H new ATOM 0 HA SER A 18 -0.088 6.496 1.930 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.801 5.187 2.382 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.488 5.340 3.533 1.00 0.26 H new ATOM 0 HG SER A 18 -3.272 7.336 2.568 1.00 1.05 H new ATOM 260 N LEU A 19 -1.300 4.317 -0.142 1.00 0.15 N ATOM 261 CA LEU A 19 -0.975 3.089 -0.857 1.00 0.16 C ATOM 262 C LEU A 19 0.424 3.207 -1.431 1.00 0.13 C ATOM 263 O LEU A 19 1.331 2.459 -1.071 1.00 0.13 O ATOM 264 CB LEU A 19 -1.954 2.884 -2.018 1.00 0.25 C ATOM 265 CG LEU A 19 -2.152 1.446 -2.506 1.00 0.24 C ATOM 266 CD1 LEU A 19 -2.921 1.439 -3.816 1.00 0.78 C ATOM 267 CD2 LEU A 19 -0.838 0.697 -2.673 1.00 0.87 C ATOM 0 H LEU A 19 -2.076 4.846 -0.540 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.040 2.248 -0.167 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -2.925 3.278 -1.718 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -1.613 3.485 -2.861 1.00 0.25 H new ATOM 0 HG LEU A 19 -2.724 0.926 -1.738 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -3.056 0.411 -4.153 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -3.896 1.903 -3.668 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -2.364 1.998 -4.568 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.039 -0.316 -3.021 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.215 1.214 -3.402 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -0.318 0.656 -1.716 1.00 0.87 H new ATOM 279 N ALA A 20 0.565 4.177 -2.318 1.00 0.17 N ATOM 280 CA ALA A 20 1.822 4.449 -3.008 1.00 0.20 C ATOM 281 C ALA A 20 2.987 4.614 -2.037 1.00 0.17 C ATOM 282 O ALA A 20 4.059 4.055 -2.263 1.00 0.20 O ATOM 283 CB ALA A 20 1.686 5.688 -3.881 1.00 0.26 C ATOM 0 H ALA A 20 -0.193 4.805 -2.584 1.00 0.17 H new ATOM 0 HA ALA A 20 2.041 3.586 -3.636 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.631 5.880 -4.390 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.901 5.528 -4.620 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.429 6.545 -3.259 1.00 0.26 H new ATOM 289 N GLN A 21 2.781 5.361 -0.954 1.00 0.16 N ATOM 290 CA GLN A 21 3.840 5.562 0.034 1.00 0.18 C ATOM 291 C GLN A 21 4.212 4.231 0.683 1.00 0.13 C ATOM 292 O GLN A 21 5.350 4.019 1.092 1.00 0.15 O ATOM 293 CB GLN A 21 3.410 6.551 1.121 1.00 0.25 C ATOM 294 CG GLN A 21 2.584 5.904 2.220 1.00 0.27 C ATOM 295 CD GLN A 21 2.400 6.786 3.439 1.00 0.60 C ATOM 296 OE1 GLN A 21 3.229 7.647 3.734 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.331 6.547 4.182 1.00 1.31 N ATOM 0 H GLN A 21 1.902 5.832 -0.739 1.00 0.16 H new ATOM 0 HA GLN A 21 4.704 5.974 -0.487 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.297 7.007 1.561 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.832 7.355 0.665 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.604 5.642 1.820 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.064 4.974 2.524 1.00 0.27 H new ATOM 0 HE21 GLN A 21 0.667 5.825 3.903 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.171 7.085 5.033 1.00 1.31 H new ATOM 306 N HIS A 22 3.239 3.337 0.758 1.00 0.10 N ATOM 307 CA HIS A 22 3.427 2.047 1.391 1.00 0.10 C ATOM 308 C HIS A 22 4.202 1.114 0.468 1.00 0.10 C ATOM 309 O HIS A 22 5.043 0.343 0.913 1.00 0.12 O ATOM 310 CB HIS A 22 2.070 1.452 1.785 1.00 0.12 C ATOM 311 CG HIS A 22 2.135 0.025 2.230 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.389 -0.378 3.521 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.986 -1.105 1.506 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.395 -1.716 3.538 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.151 -2.211 2.334 1.00 0.21 N ATOM 0 H HIS A 22 2.302 3.486 0.383 1.00 0.10 H new ATOM 0 HA HIS A 22 4.014 2.175 2.301 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.641 2.052 2.587 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.392 1.526 0.935 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.545 0.234 4.322 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.772 -1.144 0.448 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.575 -2.314 4.419 1.00 0.21 H new ATOM 323 N VAL A 23 3.938 1.187 -0.823 1.00 0.13 N ATOM 324 CA VAL A 23 4.737 0.422 -1.769 1.00 0.18 C ATOM 325 C VAL A 23 6.154 0.982 -1.802 1.00 0.19 C ATOM 326 O VAL A 23 7.106 0.280 -2.141 1.00 0.23 O ATOM 327 CB VAL A 23 4.152 0.400 -3.197 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.839 -1.020 -3.618 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.907 1.252 -3.311 1.00 0.21 C ATOM 0 H VAL A 23 3.196 1.752 -1.236 1.00 0.13 H new ATOM 0 HA VAL A 23 4.735 -0.611 -1.420 1.00 0.18 H new ATOM 0 HB VAL A 23 4.908 0.819 -3.861 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.427 -1.018 -4.627 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.752 -1.615 -3.600 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.112 -1.451 -2.930 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.528 1.208 -4.332 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.146 0.878 -2.625 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.148 2.284 -3.058 1.00 0.21 H new ATOM 339 N ARG A 24 6.285 2.249 -1.417 1.00 0.18 N ATOM 340 CA ARG A 24 7.591 2.875 -1.277 1.00 0.21 C ATOM 341 C ARG A 24 8.327 2.286 -0.092 1.00 0.18 C ATOM 342 O ARG A 24 9.521 1.998 -0.181 1.00 0.22 O ATOM 343 CB ARG A 24 7.476 4.384 -1.082 1.00 0.26 C ATOM 344 CG ARG A 24 6.827 5.101 -2.256 1.00 0.33 C ATOM 345 CD ARG A 24 6.679 6.595 -2.013 1.00 0.85 C ATOM 346 NE ARG A 24 5.855 7.227 -3.045 1.00 1.65 N ATOM 347 CZ ARG A 24 5.299 8.432 -2.925 1.00 2.54 C ATOM 348 NH1 ARG A 24 5.517 9.167 -1.843 1.00 2.86 N ATOM 349 NH2 ARG A 24 4.529 8.897 -3.898 1.00 3.52 N ATOM 0 H ARG A 24 5.499 2.861 -1.197 1.00 0.18 H new ATOM 0 HA ARG A 24 8.142 2.683 -2.198 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.897 4.582 -0.180 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.471 4.798 -0.919 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.425 4.939 -3.153 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.845 4.667 -2.445 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.230 6.763 -1.034 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.664 7.061 -1.996 1.00 0.85 H new ATOM 0 HE ARG A 24 5.696 6.712 -3.911 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.113 8.811 -1.096 1.00 2.86 H new ATOM 0 HH12 ARG A 24 5.088 10.089 -1.758 1.00 2.86 H new ATOM 0 HH21 ARG A 24 4.365 8.333 -4.732 1.00 3.52 H new ATOM 0 HH22 ARG A 24 4.100 9.819 -3.813 1.00 3.52 H new ATOM 363 N ILE A 25 7.626 2.094 1.030 1.00 0.16 N ATOM 364 CA ILE A 25 8.279 1.515 2.198 1.00 0.21 C ATOM 365 C ILE A 25 8.774 0.091 1.908 1.00 0.25 C ATOM 366 O ILE A 25 9.615 -0.441 2.634 1.00 0.35 O ATOM 367 CB ILE A 25 7.397 1.505 3.476 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.316 0.424 3.404 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.769 2.871 3.703 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.571 0.213 4.702 1.00 0.32 C ATOM 0 H ILE A 25 6.639 2.324 1.150 1.00 0.16 H new ATOM 0 HA ILE A 25 9.126 2.171 2.402 1.00 0.21 H new ATOM 0 HB ILE A 25 8.044 1.272 4.322 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.601 0.691 2.626 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.777 -0.517 3.104 1.00 0.26 H new ATOM 0 HG21 ILE A 25 6.155 2.844 4.603 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.554 3.617 3.822 1.00 0.29 H new ATOM 0 HG23 ILE A 25 6.147 3.132 2.847 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.823 -0.568 4.569 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.273 -0.086 5.480 1.00 0.32 H new ATOM 0 HD13 ILE A 25 5.079 1.141 4.994 1.00 0.32 H new ATOM 382 N HIS A 26 8.259 -0.513 0.835 1.00 0.25 N ATOM 383 CA HIS A 26 8.669 -1.860 0.434 1.00 0.34 C ATOM 384 C HIS A 26 9.922 -1.846 -0.435 1.00 0.49 C ATOM 385 O HIS A 26 10.552 -2.885 -0.632 1.00 0.65 O ATOM 386 CB HIS A 26 7.556 -2.572 -0.333 1.00 0.34 C ATOM 387 CG HIS A 26 6.403 -2.981 0.519 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.505 -3.855 1.578 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.101 -2.617 0.457 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.284 -3.992 2.111 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.404 -3.260 1.471 1.00 0.40 N ATOM 0 H HIS A 26 7.557 -0.090 0.228 1.00 0.25 H new ATOM 0 HA HIS A 26 8.885 -2.396 1.358 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.196 -1.915 -1.125 1.00 0.34 H new ATOM 0 HB3 HIS A 26 7.970 -3.457 -0.817 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.357 -4.315 1.899 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.673 -1.937 -0.264 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.054 -4.623 2.957 1.00 0.36 H new ATOM 399 N THR A 27 10.282 -0.686 -0.961 1.00 0.63 N ATOM 400 CA THR A 27 11.437 -0.593 -1.847 1.00 0.86 C ATOM 401 C THR A 27 12.713 -0.375 -1.049 1.00 1.02 C ATOM 402 O THR A 27 13.755 -0.039 -1.611 1.00 1.20 O ATOM 403 CB THR A 27 11.276 0.537 -2.889 1.00 1.16 C ATOM 404 OG1 THR A 27 11.126 1.810 -2.243 1.00 1.78 O ATOM 405 CG2 THR A 27 10.075 0.277 -3.782 1.00 1.94 C ATOM 0 H THR A 27 9.799 0.197 -0.794 1.00 0.63 H new ATOM 0 HA THR A 27 11.503 -1.540 -2.382 1.00 0.86 H new ATOM 0 HB THR A 27 12.178 0.555 -3.501 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.396 1.762 -1.591 1.00 1.78 H new ATOM 0 HG21 THR A 27 9.980 1.084 -4.508 1.00 1.94 H new ATOM 0 HG22 THR A 27 10.210 -0.669 -4.307 1.00 1.94 H new ATOM 0 HG23 THR A 27 9.172 0.229 -3.173 1.00 1.94 H new ATOM 413 N ALA A 28 12.606 -0.578 0.269 1.00 1.23 N ATOM 414 CA ALA A 28 13.710 -0.380 1.206 1.00 1.60 C ATOM 415 C ALA A 28 14.042 1.102 1.359 1.00 2.16 C ATOM 416 O ALA A 28 13.920 1.884 0.415 1.00 2.81 O ATOM 417 CB ALA A 28 14.947 -1.171 0.789 1.00 2.17 C ATOM 0 H ALA A 28 11.743 -0.887 0.716 1.00 1.23 H new ATOM 0 HA ALA A 28 13.385 -0.758 2.176 1.00 1.60 H new ATOM 0 HB1 ALA A 28 15.748 -1.000 1.508 1.00 2.17 H new ATOM 0 HB2 ALA A 28 14.706 -2.234 0.760 1.00 2.17 H new ATOM 0 HB3 ALA A 28 15.271 -0.845 -0.199 1.00 2.17 H new ATOM 423 N GLN A 29 14.435 1.485 2.561 1.00 2.71 N ATOM 424 CA GLN A 29 14.800 2.863 2.846 1.00 3.78 C ATOM 425 C GLN A 29 16.102 2.896 3.633 1.00 4.53 C ATOM 426 O GLN A 29 17.176 2.938 2.997 1.00 5.09 O ATOM 427 CB GLN A 29 13.684 3.580 3.620 1.00 4.25 C ATOM 428 CG GLN A 29 12.399 3.753 2.820 1.00 4.90 C ATOM 429 CD GLN A 29 11.356 4.569 3.558 1.00 5.67 C ATOM 430 OE1 GLN A 29 11.314 5.796 3.447 1.00 6.36 O ATOM 431 NE2 GLN A 29 10.499 3.897 4.303 1.00 5.91 N ATOM 432 OXT GLN A 29 16.053 2.855 4.878 1.00 4.97 O ATOM 0 H GLN A 29 14.510 0.857 3.361 1.00 2.71 H new ATOM 0 HA GLN A 29 14.940 3.389 1.902 1.00 3.78 H new ATOM 0 HB2 GLN A 29 13.464 3.018 4.527 1.00 4.25 H new ATOM 0 HB3 GLN A 29 14.042 4.561 3.932 1.00 4.25 H new ATOM 0 HG2 GLN A 29 12.629 4.238 1.871 1.00 4.90 H new ATOM 0 HG3 GLN A 29 11.987 2.772 2.585 1.00 4.90 H new ATOM 0 HE21 GLN A 29 10.567 2.881 4.369 1.00 5.91 H new ATOM 0 HE22 GLN A 29 9.768 4.393 4.813 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.587 -4.022 1.135 1.00 0.34 ZN