USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 78 HIS HE2 : A 78 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 61 LYS NZ :NH3+ -127:sc= -0.0629 (180deg=-0.214) USER MOD Single : A 67 LYS NZ :NH3+ -157:sc= -0.194 (180deg=-0.654) USER MOD Single : A 68 GLN : amide:sc= -0.987 K(o=-0.99,f=0) USER MOD Single : A 70 THR OG1 : rot -25:sc= 0.446 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 74 ASN : amide:sc=-0.00302 K(o=-0.003,f=-2.1) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot -41:sc= 0.0412 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 9.737 5.853 5.754 1.00 1.54 N ATOM 2 CA GLY A 58 10.266 5.669 4.383 1.00 1.10 C ATOM 3 C GLY A 58 9.720 4.426 3.726 1.00 0.80 C ATOM 4 O GLY A 58 8.527 4.369 3.427 1.00 0.71 O ATOM 0 HA2 GLY A 58 10.013 6.539 3.778 1.00 1.10 H new ATOM 0 HA3 GLY A 58 11.354 5.611 4.419 1.00 1.10 H new ATOM 8 N PRO A 59 10.569 3.413 3.479 1.00 0.80 N ATOM 9 CA PRO A 59 10.153 2.179 2.814 1.00 0.76 C ATOM 10 C PRO A 59 8.988 1.497 3.525 1.00 0.64 C ATOM 11 O PRO A 59 9.094 1.059 4.674 1.00 0.92 O ATOM 12 CB PRO A 59 11.404 1.294 2.863 1.00 1.20 C ATOM 13 CG PRO A 59 12.294 1.929 3.876 1.00 1.27 C ATOM 14 CD PRO A 59 11.994 3.395 3.814 1.00 1.04 C ATOM 0 HA PRO A 59 9.795 2.370 1.802 1.00 0.76 H new ATOM 0 HB2 PRO A 59 11.152 0.272 3.146 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.890 1.245 1.888 1.00 1.20 H new ATOM 0 HG2 PRO A 59 12.100 1.531 4.872 1.00 1.27 H new ATOM 0 HG3 PRO A 59 13.343 1.734 3.653 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.194 3.891 4.764 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.595 3.901 3.058 1.00 1.04 H new ATOM 22 N LEU A 60 7.886 1.423 2.812 1.00 0.38 N ATOM 23 CA LEU A 60 6.676 0.773 3.282 1.00 0.29 C ATOM 24 C LEU A 60 6.283 -0.354 2.341 1.00 0.31 C ATOM 25 O LEU A 60 5.737 -0.102 1.276 1.00 0.52 O ATOM 26 CB LEU A 60 5.535 1.793 3.372 1.00 0.29 C ATOM 27 CG LEU A 60 5.692 2.861 4.457 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.545 3.853 4.389 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.753 2.218 5.834 1.00 0.51 C ATOM 0 H LEU A 60 7.801 1.818 1.875 1.00 0.38 H new ATOM 0 HA LEU A 60 6.866 0.357 4.272 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.439 2.291 2.407 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.603 1.256 3.547 1.00 0.29 H new ATOM 0 HG LEU A 60 6.627 3.395 4.284 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.669 4.607 5.166 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.540 4.336 3.412 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.601 3.329 4.540 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.865 2.993 6.593 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.834 1.661 6.017 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.604 1.539 5.881 1.00 0.51 H new ATOM 41 N LYS A 61 6.534 -1.596 2.731 1.00 0.26 N ATOM 42 CA LYS A 61 6.269 -2.717 1.838 1.00 0.29 C ATOM 43 C LYS A 61 4.797 -3.059 1.828 1.00 0.27 C ATOM 44 O LYS A 61 4.172 -3.199 2.879 1.00 0.38 O ATOM 45 CB LYS A 61 7.040 -3.974 2.248 1.00 0.46 C ATOM 46 CG LYS A 61 8.552 -3.841 2.206 1.00 0.83 C ATOM 47 CD LYS A 61 9.240 -5.167 2.505 1.00 1.03 C ATOM 48 CE LYS A 61 8.544 -5.933 3.621 1.00 1.48 C ATOM 49 NZ LYS A 61 8.539 -5.194 4.913 1.00 1.99 N ATOM 0 H LYS A 61 6.914 -1.851 3.643 1.00 0.26 H new ATOM 0 HA LYS A 61 6.596 -2.401 0.847 1.00 0.29 H new ATOM 0 HB2 LYS A 61 6.743 -4.251 3.259 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.744 -4.793 1.593 1.00 0.46 H new ATOM 0 HG2 LYS A 61 8.859 -3.485 1.223 1.00 0.83 H new ATOM 0 HG3 LYS A 61 8.872 -3.093 2.931 1.00 0.83 H new ATOM 0 HD2 LYS A 61 9.257 -5.778 1.602 1.00 1.03 H new ATOM 0 HD3 LYS A 61 10.277 -4.982 2.785 1.00 1.03 H new ATOM 0 HE2 LYS A 61 7.517 -6.144 3.325 1.00 1.48 H new ATOM 0 HE3 LYS A 61 9.039 -6.894 3.759 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 8.926 -5.802 5.662 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.123 -4.338 4.826 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 7.564 -4.925 5.155 1.00 1.99 H new ATOM 63 N CYS A 62 4.245 -3.175 0.632 1.00 0.23 N ATOM 64 CA CYS A 62 2.910 -3.687 0.475 1.00 0.24 C ATOM 65 C CYS A 62 2.910 -5.163 0.844 1.00 0.27 C ATOM 66 O CYS A 62 3.475 -5.974 0.123 1.00 0.33 O ATOM 67 CB CYS A 62 2.431 -3.522 -0.966 1.00 0.26 C ATOM 68 SG CYS A 62 0.829 -4.313 -1.233 1.00 0.46 S ATOM 0 H CYS A 62 4.708 -2.919 -0.240 1.00 0.23 H new ATOM 0 HA CYS A 62 2.235 -3.131 1.125 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.357 -2.461 -1.206 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.167 -3.952 -1.645 1.00 0.26 H new ATOM 73 N ARG A 63 2.283 -5.500 1.963 1.00 0.46 N ATOM 74 CA ARG A 63 2.297 -6.871 2.474 1.00 0.55 C ATOM 75 C ARG A 63 1.732 -7.861 1.455 1.00 0.45 C ATOM 76 O ARG A 63 2.147 -9.017 1.409 1.00 0.52 O ATOM 77 CB ARG A 63 1.491 -6.961 3.772 1.00 0.77 C ATOM 78 CG ARG A 63 1.713 -8.255 4.537 1.00 1.41 C ATOM 79 CD ARG A 63 0.612 -8.501 5.556 1.00 1.67 C ATOM 80 NE ARG A 63 -0.668 -8.780 4.908 1.00 2.32 N ATOM 81 CZ ARG A 63 -1.757 -9.211 5.544 1.00 2.91 C ATOM 82 NH1 ARG A 63 -1.746 -9.378 6.861 1.00 3.00 N ATOM 83 NH2 ARG A 63 -2.857 -9.475 4.849 1.00 3.86 N ATOM 0 H ARG A 63 1.756 -4.843 2.538 1.00 0.46 H new ATOM 0 HA ARG A 63 3.337 -7.136 2.666 1.00 0.55 H new ATOM 0 HB2 ARG A 63 1.755 -6.120 4.413 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.431 -6.864 3.539 1.00 0.77 H new ATOM 0 HG2 ARG A 63 1.754 -9.089 3.837 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.677 -8.217 5.045 1.00 1.41 H new ATOM 0 HD2 ARG A 63 0.888 -9.340 6.195 1.00 1.67 H new ATOM 0 HD3 ARG A 63 0.511 -7.628 6.201 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.732 -8.635 3.900 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -0.900 -9.176 7.394 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -2.584 -9.708 7.340 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -2.864 -9.348 3.837 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -3.695 -9.805 5.327 1.00 3.86 H new ATOM 97 N GLU A 64 0.801 -7.398 0.631 1.00 0.38 N ATOM 98 CA GLU A 64 0.107 -8.278 -0.303 1.00 0.35 C ATOM 99 C GLU A 64 0.893 -8.454 -1.603 1.00 0.30 C ATOM 100 O GLU A 64 0.761 -9.469 -2.283 1.00 0.40 O ATOM 101 CB GLU A 64 -1.289 -7.726 -0.608 1.00 0.43 C ATOM 102 CG GLU A 64 -2.094 -7.362 0.633 1.00 0.62 C ATOM 103 CD GLU A 64 -2.282 -8.529 1.585 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.364 -8.804 2.381 1.00 2.18 O ATOM 105 OE2 GLU A 64 -3.346 -9.176 1.544 1.00 1.91 O ATOM 0 H GLU A 64 0.509 -6.422 0.589 1.00 0.38 H new ATOM 0 HA GLU A 64 0.017 -9.257 0.169 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.190 -6.841 -1.237 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.844 -8.466 -1.185 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.592 -6.549 1.159 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -3.072 -6.989 0.328 1.00 0.62 H new ATOM 112 N CYS A 65 1.706 -7.462 -1.949 1.00 0.22 N ATOM 113 CA CYS A 65 2.483 -7.511 -3.185 1.00 0.23 C ATOM 114 C CYS A 65 3.947 -7.856 -2.907 1.00 0.24 C ATOM 115 O CYS A 65 4.570 -8.613 -3.648 1.00 0.32 O ATOM 116 CB CYS A 65 2.404 -6.169 -3.905 1.00 0.22 C ATOM 117 SG CYS A 65 0.797 -5.759 -4.586 1.00 0.32 S ATOM 0 H CYS A 65 1.845 -6.617 -1.395 1.00 0.22 H new ATOM 0 HA CYS A 65 2.059 -8.292 -3.816 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.696 -5.384 -3.208 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.135 -6.166 -4.714 1.00 0.22 H new ATOM 122 N GLY A 66 4.491 -7.287 -1.838 1.00 0.22 N ATOM 123 CA GLY A 66 5.874 -7.538 -1.476 1.00 0.30 C ATOM 124 C GLY A 66 6.781 -6.398 -1.877 1.00 0.30 C ATOM 125 O GLY A 66 7.985 -6.431 -1.627 1.00 0.40 O ATOM 0 H GLY A 66 3.996 -6.652 -1.212 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.944 -7.695 -0.400 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.213 -8.457 -1.955 1.00 0.30 H new ATOM 129 N LYS A 67 6.206 -5.381 -2.500 1.00 0.26 N ATOM 130 CA LYS A 67 6.974 -4.238 -2.934 1.00 0.29 C ATOM 131 C LYS A 67 6.654 -3.019 -2.082 1.00 0.31 C ATOM 132 O LYS A 67 5.495 -2.689 -1.818 1.00 0.65 O ATOM 133 CB LYS A 67 6.786 -3.966 -4.434 1.00 0.42 C ATOM 134 CG LYS A 67 5.352 -4.031 -4.940 1.00 0.58 C ATOM 135 CD LYS A 67 4.596 -2.737 -4.699 1.00 0.70 C ATOM 136 CE LYS A 67 3.439 -2.589 -5.668 1.00 0.89 C ATOM 137 NZ LYS A 67 3.902 -2.473 -7.077 1.00 1.28 N ATOM 0 H LYS A 67 5.210 -5.329 -2.714 1.00 0.26 H new ATOM 0 HA LYS A 67 8.030 -4.466 -2.792 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.187 -2.978 -4.659 1.00 0.42 H new ATOM 0 HB3 LYS A 67 7.383 -4.687 -4.993 1.00 0.42 H new ATOM 0 HG2 LYS A 67 5.355 -4.254 -6.007 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.831 -4.851 -4.445 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.221 -2.717 -3.676 1.00 0.70 H new ATOM 0 HD3 LYS A 67 5.275 -1.891 -4.807 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.776 -3.449 -5.574 1.00 0.89 H new ATOM 0 HE3 LYS A 67 2.856 -1.706 -5.404 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 3.171 -1.998 -7.645 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.780 -1.917 -7.109 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 4.079 -3.422 -7.464 1.00 1.28 H new ATOM 151 N GLN A 68 7.717 -2.417 -1.618 1.00 0.34 N ATOM 152 CA GLN A 68 7.673 -1.269 -0.723 1.00 0.33 C ATOM 153 C GLN A 68 7.438 0.048 -1.457 1.00 0.35 C ATOM 154 O GLN A 68 7.625 0.149 -2.672 1.00 0.45 O ATOM 155 CB GLN A 68 8.979 -1.179 0.072 1.00 0.48 C ATOM 156 CG GLN A 68 10.220 -1.172 -0.805 1.00 1.24 C ATOM 157 CD GLN A 68 11.510 -1.085 -0.011 1.00 1.31 C ATOM 158 OE1 GLN A 68 12.505 -0.540 -0.485 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.507 -1.618 1.202 1.00 1.50 N ATOM 0 H GLN A 68 8.665 -2.711 -1.852 1.00 0.34 H new ATOM 0 HA GLN A 68 6.827 -1.424 -0.054 1.00 0.33 H new ATOM 0 HB2 GLN A 68 8.966 -0.272 0.677 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.035 -2.022 0.761 1.00 0.48 H new ATOM 0 HG2 GLN A 68 10.234 -2.078 -1.411 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.166 -0.328 -1.493 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.662 -2.062 1.562 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.350 -1.584 1.776 1.00 1.50 H new ATOM 168 N PHE A 69 7.020 1.044 -0.688 1.00 0.33 N ATOM 169 CA PHE A 69 6.816 2.398 -1.174 1.00 0.39 C ATOM 170 C PHE A 69 7.505 3.381 -0.239 1.00 0.49 C ATOM 171 O PHE A 69 7.347 3.289 0.971 1.00 0.87 O ATOM 172 CB PHE A 69 5.323 2.720 -1.223 1.00 0.41 C ATOM 173 CG PHE A 69 4.620 2.215 -2.450 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.175 0.907 -2.515 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.424 3.041 -3.544 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.540 0.433 -3.644 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.789 2.573 -4.674 1.00 0.59 C ATOM 178 CZ PHE A 69 3.291 1.300 -4.707 1.00 0.55 C ATOM 0 H PHE A 69 6.811 0.931 0.304 1.00 0.33 H new ATOM 0 HA PHE A 69 7.236 2.480 -2.177 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.843 2.294 -0.342 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.195 3.801 -1.164 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.326 0.249 -1.672 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.772 4.063 -3.511 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.238 -0.602 -3.704 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.684 3.214 -5.537 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.707 0.968 -5.553 1.00 0.55 H new ATOM 188 N THR A 70 8.272 4.310 -0.785 1.00 0.41 N ATOM 189 CA THR A 70 8.945 5.304 0.039 1.00 0.50 C ATOM 190 C THR A 70 8.017 6.479 0.355 1.00 0.38 C ATOM 191 O THR A 70 8.375 7.386 1.110 1.00 0.51 O ATOM 192 CB THR A 70 10.237 5.822 -0.633 1.00 0.73 C ATOM 193 OG1 THR A 70 10.957 6.669 0.269 1.00 1.77 O ATOM 194 CG2 THR A 70 9.926 6.592 -1.910 1.00 1.10 C ATOM 0 H THR A 70 8.444 4.398 -1.786 1.00 0.41 H new ATOM 0 HA THR A 70 9.218 4.810 0.972 1.00 0.50 H new ATOM 0 HB THR A 70 10.847 4.956 -0.890 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.335 7.059 0.918 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.855 6.943 -2.359 1.00 1.10 H new ATOM 0 HG22 THR A 70 9.408 5.938 -2.612 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.292 7.446 -1.674 1.00 1.10 H new ATOM 202 N THR A 71 6.825 6.461 -0.224 1.00 0.35 N ATOM 203 CA THR A 71 5.846 7.508 0.006 1.00 0.26 C ATOM 204 C THR A 71 4.620 6.937 0.712 1.00 0.20 C ATOM 205 O THR A 71 4.042 5.934 0.282 1.00 0.21 O ATOM 206 CB THR A 71 5.424 8.160 -1.322 1.00 0.36 C ATOM 207 OG1 THR A 71 6.591 8.536 -2.067 1.00 0.90 O ATOM 208 CG2 THR A 71 4.560 9.390 -1.076 1.00 0.85 C ATOM 0 H THR A 71 6.513 5.727 -0.860 1.00 0.35 H new ATOM 0 HA THR A 71 6.303 8.269 0.639 1.00 0.26 H new ATOM 0 HB THR A 71 4.840 7.435 -1.889 1.00 0.36 H new ATOM 0 HG1 THR A 71 6.320 8.949 -2.913 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.276 9.832 -2.031 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.663 9.101 -0.528 1.00 0.85 H new ATOM 0 HG23 THR A 71 5.122 10.119 -0.492 1.00 0.85 H new ATOM 216 N SER A 72 4.234 7.598 1.797 1.00 0.22 N ATOM 217 CA SER A 72 3.143 7.152 2.647 1.00 0.29 C ATOM 218 C SER A 72 1.803 7.197 1.921 1.00 0.27 C ATOM 219 O SER A 72 1.065 6.216 1.919 1.00 0.31 O ATOM 220 CB SER A 72 3.103 8.024 3.899 1.00 0.40 C ATOM 221 OG SER A 72 3.301 9.385 3.557 1.00 1.42 O ATOM 0 H SER A 72 4.673 8.463 2.111 1.00 0.22 H new ATOM 0 HA SER A 72 3.320 6.112 2.923 1.00 0.29 H new ATOM 0 HB2 SER A 72 2.144 7.904 4.403 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.874 7.702 4.599 1.00 0.40 H new ATOM 0 HG SER A 72 3.271 9.934 4.368 1.00 1.42 H new ATOM 227 N GLY A 73 1.497 8.332 1.295 1.00 0.27 N ATOM 228 CA GLY A 73 0.239 8.473 0.580 1.00 0.32 C ATOM 229 C GLY A 73 0.085 7.456 -0.532 1.00 0.28 C ATOM 230 O GLY A 73 -1.030 7.054 -0.867 1.00 0.32 O ATOM 0 H GLY A 73 2.098 9.156 1.270 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.588 8.366 1.282 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.174 9.477 0.161 1.00 0.32 H new ATOM 234 N ASN A 74 1.207 7.038 -1.100 1.00 0.25 N ATOM 235 CA ASN A 74 1.205 6.012 -2.130 1.00 0.26 C ATOM 236 C ASN A 74 0.810 4.663 -1.547 1.00 0.21 C ATOM 237 O ASN A 74 -0.147 4.049 -2.002 1.00 0.24 O ATOM 238 CB ASN A 74 2.577 5.906 -2.800 1.00 0.33 C ATOM 239 CG ASN A 74 2.760 6.899 -3.931 1.00 0.89 C ATOM 240 OD1 ASN A 74 3.152 8.046 -3.712 1.00 1.81 O ATOM 241 ND2 ASN A 74 2.495 6.459 -5.149 1.00 1.45 N ATOM 0 H ASN A 74 2.133 7.396 -0.863 1.00 0.25 H new ATOM 0 HA ASN A 74 0.471 6.300 -2.882 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.354 6.067 -2.053 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.710 4.895 -3.186 1.00 0.33 H new ATOM 0 HD21 ASN A 74 2.613 7.077 -5.952 1.00 1.45 H new ATOM 0 HD22 ASN A 74 2.172 5.501 -5.286 1.00 1.45 H new ATOM 248 N LEU A 75 1.525 4.228 -0.514 1.00 0.18 N ATOM 249 CA LEU A 75 1.306 2.907 0.067 1.00 0.18 C ATOM 250 C LEU A 75 -0.033 2.843 0.800 1.00 0.16 C ATOM 251 O LEU A 75 -0.678 1.798 0.829 1.00 0.19 O ATOM 252 CB LEU A 75 2.454 2.559 1.024 1.00 0.22 C ATOM 253 CG LEU A 75 2.648 1.074 1.359 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.885 0.706 2.619 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.220 0.187 0.199 1.00 0.36 C ATOM 0 H LEU A 75 2.261 4.771 -0.062 1.00 0.18 H new ATOM 0 HA LEU A 75 1.281 2.177 -0.742 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.382 2.934 0.592 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.295 3.100 1.957 1.00 0.22 H new ATOM 0 HG LEU A 75 3.711 0.908 1.535 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.035 -0.351 2.840 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.249 1.306 3.453 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.822 0.898 2.470 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.369 -0.859 0.467 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.166 0.359 -0.021 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.818 0.425 -0.681 1.00 0.36 H new ATOM 267 N LYS A 76 -0.461 3.956 1.381 1.00 0.16 N ATOM 268 CA LYS A 76 -1.729 3.981 2.100 1.00 0.21 C ATOM 269 C LYS A 76 -2.906 3.809 1.152 1.00 0.18 C ATOM 270 O LYS A 76 -3.758 2.953 1.376 1.00 0.19 O ATOM 271 CB LYS A 76 -1.896 5.262 2.919 1.00 0.32 C ATOM 272 CG LYS A 76 -0.993 5.337 4.143 1.00 1.06 C ATOM 273 CD LYS A 76 -1.071 4.073 4.997 1.00 0.95 C ATOM 274 CE LYS A 76 -2.506 3.624 5.233 1.00 1.26 C ATOM 275 NZ LYS A 76 -2.599 2.577 6.284 1.00 1.93 N ATOM 0 H LYS A 76 0.043 4.843 1.370 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.713 3.139 2.792 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.694 6.120 2.278 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.934 5.343 3.241 1.00 0.32 H new ATOM 0 HG2 LYS A 76 0.037 5.494 3.823 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.274 6.199 4.747 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -0.518 3.272 4.508 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -0.587 4.255 5.957 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -3.111 4.483 5.523 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -2.923 3.240 4.302 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -3.593 2.301 6.412 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -2.043 1.746 5.997 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -2.225 2.950 7.180 1.00 1.93 H new ATOM 289 N ARG A 77 -2.958 4.613 0.095 1.00 0.19 N ATOM 290 CA ARG A 77 -4.010 4.465 -0.911 1.00 0.22 C ATOM 291 C ARG A 77 -3.862 3.116 -1.611 1.00 0.19 C ATOM 292 O ARG A 77 -4.839 2.512 -2.065 1.00 0.23 O ATOM 293 CB ARG A 77 -3.948 5.605 -1.933 1.00 0.30 C ATOM 294 CG ARG A 77 -5.134 5.632 -2.888 1.00 1.10 C ATOM 295 CD ARG A 77 -5.026 6.780 -3.879 1.00 1.76 C ATOM 296 NE ARG A 77 -6.187 6.848 -4.768 1.00 2.34 N ATOM 297 CZ ARG A 77 -6.219 7.537 -5.911 1.00 3.09 C ATOM 298 NH1 ARG A 77 -5.143 8.186 -6.339 1.00 3.40 N ATOM 299 NH2 ARG A 77 -7.327 7.557 -6.635 1.00 3.92 N ATOM 0 H ARG A 77 -2.294 5.365 -0.089 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.980 4.508 -0.415 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.898 6.556 -1.402 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -3.028 5.514 -2.511 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -5.188 4.687 -3.429 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -6.059 5.727 -2.319 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.930 7.720 -3.336 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -4.120 6.661 -4.474 1.00 1.76 H new ATOM 0 HE ARG A 77 -7.026 6.336 -4.496 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -4.282 8.161 -5.793 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -5.178 8.710 -7.214 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -8.152 7.047 -6.319 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -7.356 8.082 -7.509 1.00 3.92 H new ATOM 313 N HIS A 78 -2.623 2.651 -1.673 1.00 0.17 N ATOM 314 CA HIS A 78 -2.288 1.354 -2.244 1.00 0.21 C ATOM 315 C HIS A 78 -2.911 0.223 -1.416 1.00 0.17 C ATOM 316 O HIS A 78 -3.558 -0.673 -1.957 1.00 0.20 O ATOM 317 CB HIS A 78 -0.762 1.223 -2.293 1.00 0.26 C ATOM 318 CG HIS A 78 -0.239 0.017 -2.997 1.00 0.29 C ATOM 319 ND1 HIS A 78 0.000 -0.037 -4.350 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.140 -1.181 -2.496 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.514 -1.233 -4.627 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.619 -1.979 -3.531 1.00 0.35 N ATOM 0 H HIS A 78 -1.815 3.167 -1.326 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.691 1.278 -3.254 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.355 2.110 -2.779 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.383 1.217 -1.271 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.184 0.708 -5.022 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.080 -1.472 -1.458 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.808 -1.556 -5.615 1.00 0.49 H new ATOM 330 N LEU A 79 -2.731 0.273 -0.098 1.00 0.18 N ATOM 331 CA LEU A 79 -3.284 -0.757 0.776 1.00 0.21 C ATOM 332 C LEU A 79 -4.764 -0.521 1.029 1.00 0.21 C ATOM 333 O LEU A 79 -5.485 -1.431 1.425 1.00 0.25 O ATOM 334 CB LEU A 79 -2.522 -0.825 2.098 1.00 0.32 C ATOM 335 CG LEU A 79 -1.079 -1.312 1.982 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.490 -1.543 3.364 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.002 -2.586 1.149 1.00 0.48 C ATOM 0 H LEU A 79 -2.212 1.007 0.384 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.171 -1.715 0.268 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.521 0.166 2.552 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.060 -1.486 2.778 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.496 -0.542 1.477 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.539 -1.890 3.268 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.507 -0.610 3.927 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.079 -2.295 3.889 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.035 -2.914 1.080 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.599 -3.366 1.622 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.388 -2.390 0.148 1.00 0.48 H new ATOM 349 N ARG A 80 -5.205 0.704 0.797 1.00 0.23 N ATOM 350 CA ARG A 80 -6.616 1.049 0.893 1.00 0.29 C ATOM 351 C ARG A 80 -7.440 0.192 -0.067 1.00 0.25 C ATOM 352 O ARG A 80 -8.444 -0.406 0.324 1.00 0.36 O ATOM 353 CB ARG A 80 -6.802 2.538 0.591 1.00 0.40 C ATOM 354 CG ARG A 80 -8.246 2.970 0.407 1.00 0.84 C ATOM 355 CD ARG A 80 -8.327 4.469 0.190 1.00 1.12 C ATOM 356 NE ARG A 80 -9.612 4.879 -0.365 1.00 1.84 N ATOM 357 CZ ARG A 80 -9.948 6.146 -0.596 1.00 2.49 C ATOM 358 NH1 ARG A 80 -9.145 7.135 -0.217 1.00 2.61 N ATOM 359 NH2 ARG A 80 -11.096 6.420 -1.198 1.00 3.41 N ATOM 0 H ARG A 80 -4.601 1.484 0.538 1.00 0.23 H new ATOM 0 HA ARG A 80 -6.966 0.850 1.906 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.364 3.118 1.404 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.245 2.784 -0.313 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.682 2.449 -0.445 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.830 2.691 1.284 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.163 4.981 1.138 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -7.527 4.780 -0.482 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.292 4.153 -0.589 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -8.265 6.925 0.254 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -9.409 8.104 -0.397 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -11.717 5.662 -1.482 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -11.359 7.389 -1.378 1.00 3.41 H new ATOM 373 N ILE A 81 -6.998 0.112 -1.317 1.00 0.21 N ATOM 374 CA ILE A 81 -7.692 -0.706 -2.305 1.00 0.27 C ATOM 375 C ILE A 81 -7.462 -2.195 -2.020 1.00 0.25 C ATOM 376 O ILE A 81 -8.329 -3.026 -2.293 1.00 0.36 O ATOM 377 CB ILE A 81 -7.277 -0.355 -3.757 1.00 0.43 C ATOM 378 CG1 ILE A 81 -8.139 -1.125 -4.764 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.800 -0.639 -3.989 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.829 -0.795 -6.209 1.00 1.83 C ATOM 0 H ILE A 81 -6.172 0.597 -1.668 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.756 -0.487 -2.218 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.441 0.712 -3.905 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.998 -2.194 -4.607 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -9.190 -0.910 -4.569 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.537 -0.383 -5.016 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -5.202 -0.041 -3.302 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.601 -1.697 -3.816 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -8.478 -1.378 -6.863 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -7.998 0.268 -6.384 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.788 -1.037 -6.422 1.00 1.83 H new ATOM 392 N HIS A 82 -6.304 -2.523 -1.441 1.00 0.20 N ATOM 393 CA HIS A 82 -6.024 -3.899 -1.019 1.00 0.26 C ATOM 394 C HIS A 82 -6.984 -4.333 0.084 1.00 0.33 C ATOM 395 O HIS A 82 -7.477 -5.459 0.090 1.00 0.45 O ATOM 396 CB HIS A 82 -4.580 -4.045 -0.527 1.00 0.27 C ATOM 397 CG HIS A 82 -3.587 -4.322 -1.612 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.429 -5.551 -2.213 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.675 -3.506 -2.195 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.443 -5.443 -3.117 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.969 -4.228 -3.150 1.00 0.35 N ATOM 0 H HIS A 82 -5.551 -1.861 -1.255 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.164 -4.541 -1.888 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.290 -3.130 -0.010 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.537 -4.852 0.204 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.966 -6.394 -2.008 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.522 -2.464 -1.956 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -2.089 -6.255 -3.735 1.00 0.33 H new ATOM 409 N SER A 83 -7.245 -3.427 1.016 1.00 0.37 N ATOM 410 CA SER A 83 -8.143 -3.700 2.128 1.00 0.51 C ATOM 411 C SER A 83 -9.597 -3.696 1.658 1.00 0.53 C ATOM 412 O SER A 83 -10.497 -4.122 2.383 1.00 0.71 O ATOM 413 CB SER A 83 -7.932 -2.664 3.239 1.00 0.68 C ATOM 414 OG SER A 83 -8.589 -3.049 4.439 1.00 1.21 O ATOM 0 H SER A 83 -6.844 -2.489 1.023 1.00 0.37 H new ATOM 0 HA SER A 83 -7.918 -4.690 2.525 1.00 0.51 H new ATOM 0 HB2 SER A 83 -6.865 -2.544 3.429 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.308 -1.695 2.911 1.00 0.68 H new ATOM 0 HG SER A 83 -9.471 -3.419 4.225 1.00 1.21 H new ATOM 420 N GLY A 84 -9.816 -3.216 0.440 1.00 0.61 N ATOM 421 CA GLY A 84 -11.146 -3.207 -0.130 1.00 0.81 C ATOM 422 C GLY A 84 -11.935 -1.974 0.251 1.00 1.01 C ATOM 423 O GLY A 84 -13.166 -1.986 0.234 1.00 1.25 O ATOM 0 H GLY A 84 -9.090 -2.831 -0.165 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.072 -3.265 -1.216 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.685 -4.095 0.201 1.00 0.81 H new ATOM 427 N GLU A 85 -11.232 -0.906 0.602 1.00 1.10 N ATOM 428 CA GLU A 85 -11.875 0.333 0.976 1.00 1.45 C ATOM 429 C GLU A 85 -12.288 1.105 -0.277 1.00 1.94 C ATOM 430 O GLU A 85 -11.515 1.894 -0.829 1.00 2.02 O ATOM 431 CB GLU A 85 -10.938 1.163 1.855 1.00 1.69 C ATOM 432 CG GLU A 85 -11.511 2.507 2.255 1.00 2.12 C ATOM 433 CD GLU A 85 -12.758 2.383 3.104 1.00 2.55 C ATOM 434 OE1 GLU A 85 -13.817 2.007 2.563 1.00 3.18 O ATOM 435 OE2 GLU A 85 -12.686 2.647 4.320 1.00 2.80 O ATOM 0 H GLU A 85 -10.213 -0.879 0.634 1.00 1.10 H new ATOM 0 HA GLU A 85 -12.775 0.116 1.552 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -10.702 0.596 2.755 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -10.000 1.322 1.323 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -10.757 3.069 2.805 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -11.744 3.080 1.357 1.00 2.12 H new ATOM 442 N LYS A 86 -13.502 0.839 -0.732 1.00 2.53 N ATOM 443 CA LYS A 86 -14.046 1.479 -1.917 1.00 3.23 C ATOM 444 C LYS A 86 -14.875 2.694 -1.518 1.00 3.64 C ATOM 445 O LYS A 86 -15.977 2.507 -0.962 1.00 4.05 O ATOM 446 CB LYS A 86 -14.904 0.480 -2.701 1.00 3.84 C ATOM 447 CG LYS A 86 -15.471 1.026 -4.005 1.00 4.55 C ATOM 448 CD LYS A 86 -14.374 1.385 -4.995 1.00 5.10 C ATOM 449 CE LYS A 86 -14.948 1.722 -6.360 1.00 5.53 C ATOM 450 NZ LYS A 86 -13.888 2.048 -7.351 1.00 6.25 N ATOM 0 H LYS A 86 -14.137 0.174 -0.290 1.00 2.53 H new ATOM 0 HA LYS A 86 -13.226 1.811 -2.554 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -14.303 -0.402 -2.921 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -15.729 0.153 -2.068 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -16.134 0.285 -4.451 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -16.075 1.909 -3.797 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -13.805 2.235 -4.618 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -13.678 0.551 -5.087 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -15.536 0.879 -6.723 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -15.629 2.568 -6.267 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -14.326 2.271 -8.267 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -13.343 2.869 -7.019 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -13.253 1.232 -7.461 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 -0.005 -3.986 -3.358 1.00 0.38 ZN