USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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 Set 1.1: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -160:sc= -0.114 (180deg=-0.59) USER MOD Single : A 67 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.141) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.7!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 156:sc= 1.08 USER MOD Single : A 86 LYS NZ :NH3+ 126:sc= -0.0368 (180deg=-0.341) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 9.755 6.830 3.961 1.00 1.54 N ATOM 2 CA GLY A 58 9.912 6.517 2.522 1.00 1.10 C ATOM 3 C GLY A 58 9.548 5.089 2.206 1.00 0.80 C ATOM 4 O GLY A 58 8.375 4.793 1.982 1.00 0.71 O ATOM 0 HA2 GLY A 58 9.285 7.188 1.936 1.00 1.10 H new ATOM 0 HA3 GLY A 58 10.944 6.702 2.222 1.00 1.10 H new ATOM 8 N PRO A 59 10.539 4.184 2.158 1.00 0.80 N ATOM 9 CA PRO A 59 10.314 2.773 1.853 1.00 0.76 C ATOM 10 C PRO A 59 9.216 2.158 2.708 1.00 0.64 C ATOM 11 O PRO A 59 9.331 2.061 3.930 1.00 0.92 O ATOM 12 CB PRO A 59 11.667 2.110 2.147 1.00 1.20 C ATOM 13 CG PRO A 59 12.470 3.148 2.855 1.00 1.27 C ATOM 14 CD PRO A 59 11.957 4.466 2.365 1.00 1.04 C ATOM 0 HA PRO A 59 9.979 2.634 0.825 1.00 0.76 H new ATOM 0 HB2 PRO A 59 11.543 1.220 2.764 1.00 1.20 H new ATOM 0 HB3 PRO A 59 12.158 1.793 1.227 1.00 1.20 H new ATOM 0 HG2 PRO A 59 12.355 3.061 3.935 1.00 1.27 H new ATOM 0 HG3 PRO A 59 13.532 3.036 2.637 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.112 5.261 3.095 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.449 4.778 1.444 1.00 1.04 H new ATOM 22 N LEU A 60 8.156 1.749 2.039 1.00 0.38 N ATOM 23 CA LEU A 60 7.043 1.069 2.683 1.00 0.29 C ATOM 24 C LEU A 60 6.649 -0.179 1.919 1.00 0.31 C ATOM 25 O LEU A 60 6.272 -0.108 0.756 1.00 0.52 O ATOM 26 CB LEU A 60 5.837 2.004 2.815 1.00 0.29 C ATOM 27 CG LEU A 60 6.015 3.168 3.789 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.785 4.056 3.783 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.282 2.649 5.190 1.00 0.51 C ATOM 0 H LEU A 60 8.039 1.877 1.034 1.00 0.38 H new ATOM 0 HA LEU A 60 7.370 0.774 3.680 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.603 2.409 1.830 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.975 1.416 3.131 1.00 0.29 H new ATOM 0 HG LEU A 60 6.872 3.759 3.467 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.928 4.880 4.482 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.628 4.454 2.780 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.914 3.473 4.083 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.407 3.490 5.872 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.441 2.037 5.518 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.190 2.046 5.188 1.00 0.51 H new ATOM 41 N LYS A 61 6.715 -1.318 2.584 1.00 0.26 N ATOM 42 CA LYS A 61 6.427 -2.590 1.944 1.00 0.29 C ATOM 43 C LYS A 61 4.929 -2.828 1.852 1.00 0.27 C ATOM 44 O LYS A 61 4.205 -2.695 2.841 1.00 0.38 O ATOM 45 CB LYS A 61 7.061 -3.748 2.718 1.00 0.46 C ATOM 46 CG LYS A 61 8.284 -4.360 2.050 1.00 0.83 C ATOM 47 CD LYS A 61 9.464 -3.405 2.033 1.00 1.03 C ATOM 48 CE LYS A 61 10.715 -4.078 1.492 1.00 1.48 C ATOM 49 NZ LYS A 61 11.068 -5.296 2.270 1.00 1.99 N ATOM 0 H LYS A 61 6.966 -1.389 3.570 1.00 0.26 H new ATOM 0 HA LYS A 61 6.850 -2.547 0.940 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.343 -3.394 3.709 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.312 -4.527 2.859 1.00 0.46 H new ATOM 0 HG2 LYS A 61 8.565 -5.273 2.575 1.00 0.83 H new ATOM 0 HG3 LYS A 61 8.034 -4.645 1.028 1.00 0.83 H new ATOM 0 HD2 LYS A 61 9.222 -2.537 1.420 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.653 -3.040 3.043 1.00 1.03 H new ATOM 0 HE2 LYS A 61 10.560 -4.346 0.447 1.00 1.48 H new ATOM 0 HE3 LYS A 61 11.547 -3.375 1.520 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 12.068 -5.532 2.111 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 10.911 -5.119 3.283 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.472 -6.090 1.961 1.00 1.99 H new ATOM 63 N CYS A 62 4.473 -3.177 0.658 1.00 0.23 N ATOM 64 CA CYS A 62 3.115 -3.619 0.475 1.00 0.24 C ATOM 65 C CYS A 62 2.989 -5.041 1.003 1.00 0.27 C ATOM 66 O CYS A 62 3.592 -5.966 0.464 1.00 0.33 O ATOM 67 CB CYS A 62 2.694 -3.579 -1.002 1.00 0.26 C ATOM 68 SG CYS A 62 1.043 -4.288 -1.224 1.00 0.46 S ATOM 0 H CYS A 62 5.032 -3.160 -0.195 1.00 0.23 H new ATOM 0 HA CYS A 62 2.457 -2.944 1.022 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.703 -2.549 -1.359 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.415 -4.131 -1.605 1.00 0.26 H new ATOM 73 N ARG A 63 2.200 -5.188 2.061 1.00 0.46 N ATOM 74 CA ARG A 63 2.015 -6.462 2.747 1.00 0.55 C ATOM 75 C ARG A 63 1.590 -7.573 1.791 1.00 0.45 C ATOM 76 O ARG A 63 2.125 -8.681 1.836 1.00 0.52 O ATOM 77 CB ARG A 63 0.957 -6.297 3.842 1.00 0.77 C ATOM 78 CG ARG A 63 0.501 -7.606 4.463 1.00 1.41 C ATOM 79 CD ARG A 63 -0.750 -7.406 5.296 1.00 1.67 C ATOM 80 NE ARG A 63 -1.310 -8.669 5.769 1.00 2.32 N ATOM 81 CZ ARG A 63 -2.558 -9.062 5.522 1.00 2.91 C ATOM 82 NH1 ARG A 63 -3.327 -8.367 4.691 1.00 3.00 N ATOM 83 NH2 ARG A 63 -3.018 -10.176 6.071 1.00 3.86 N ATOM 0 H ARG A 63 1.667 -4.421 2.470 1.00 0.46 H new ATOM 0 HA ARG A 63 2.973 -6.750 3.181 1.00 0.55 H new ATOM 0 HB2 ARG A 63 1.358 -5.655 4.626 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.091 -5.785 3.422 1.00 0.77 H new ATOM 0 HG2 ARG A 63 0.306 -8.337 3.678 1.00 1.41 H new ATOM 0 HG3 ARG A 63 1.297 -8.013 5.087 1.00 1.41 H new ATOM 0 HD2 ARG A 63 -0.516 -6.772 6.151 1.00 1.67 H new ATOM 0 HD3 ARG A 63 -1.498 -6.879 4.703 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.712 -9.285 6.320 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -2.962 -7.529 4.239 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -4.282 -8.672 4.505 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -2.417 -10.730 6.681 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -3.974 -10.480 5.884 1.00 3.86 H new ATOM 97 N GLU A 64 0.626 -7.270 0.939 1.00 0.38 N ATOM 98 CA GLU A 64 0.035 -8.265 0.058 1.00 0.35 C ATOM 99 C GLU A 64 0.952 -8.607 -1.117 1.00 0.30 C ATOM 100 O GLU A 64 0.944 -9.739 -1.600 1.00 0.40 O ATOM 101 CB GLU A 64 -1.321 -7.775 -0.472 1.00 0.43 C ATOM 102 CG GLU A 64 -2.406 -7.632 0.594 1.00 0.62 C ATOM 103 CD GLU A 64 -2.128 -6.526 1.598 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.460 -5.539 1.229 1.00 2.18 O ATOM 105 OE2 GLU A 64 -2.569 -6.650 2.761 1.00 1.91 O ATOM 0 H GLU A 64 0.232 -6.334 0.838 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.108 -9.170 0.648 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.179 -6.810 -0.959 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.670 -8.469 -1.236 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -3.361 -7.437 0.105 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.508 -8.578 1.126 1.00 0.62 H new ATOM 112 N CYS A 65 1.744 -7.644 -1.571 1.00 0.22 N ATOM 113 CA CYS A 65 2.560 -7.847 -2.757 1.00 0.23 C ATOM 114 C CYS A 65 3.999 -8.219 -2.411 1.00 0.24 C ATOM 115 O CYS A 65 4.600 -9.068 -3.067 1.00 0.32 O ATOM 116 CB CYS A 65 2.545 -6.593 -3.615 1.00 0.22 C ATOM 117 SG CYS A 65 0.953 -6.206 -4.339 1.00 0.32 S ATOM 0 H CYS A 65 1.837 -6.724 -1.140 1.00 0.22 H new ATOM 0 HA CYS A 65 2.130 -8.682 -3.310 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.868 -5.748 -3.007 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.276 -6.707 -4.416 1.00 0.22 H new ATOM 122 N GLY A 66 4.552 -7.572 -1.393 1.00 0.22 N ATOM 123 CA GLY A 66 5.916 -7.860 -0.978 1.00 0.30 C ATOM 124 C GLY A 66 6.894 -6.829 -1.503 1.00 0.30 C ATOM 125 O GLY A 66 8.096 -6.887 -1.238 1.00 0.40 O ATOM 0 H GLY A 66 4.082 -6.852 -0.845 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.966 -7.888 0.110 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.204 -8.849 -1.336 1.00 0.30 H new ATOM 129 N LYS A 67 6.359 -5.878 -2.246 1.00 0.26 N ATOM 130 CA LYS A 67 7.129 -4.800 -2.819 1.00 0.29 C ATOM 131 C LYS A 67 7.103 -3.612 -1.880 1.00 0.31 C ATOM 132 O LYS A 67 6.551 -3.692 -0.793 1.00 0.65 O ATOM 133 CB LYS A 67 6.575 -4.428 -4.185 1.00 0.42 C ATOM 134 CG LYS A 67 5.098 -4.108 -4.167 1.00 0.58 C ATOM 135 CD LYS A 67 4.542 -4.035 -5.569 1.00 0.70 C ATOM 136 CE LYS A 67 4.411 -2.601 -6.065 1.00 0.89 C ATOM 137 NZ LYS A 67 5.723 -1.979 -6.385 1.00 1.28 N ATOM 0 H LYS A 67 5.365 -5.836 -2.469 1.00 0.26 H new ATOM 0 HA LYS A 67 8.163 -5.119 -2.953 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.121 -3.566 -4.568 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.752 -5.251 -4.877 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.564 -4.870 -3.600 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.934 -3.158 -3.657 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.191 -4.593 -6.244 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.565 -4.517 -5.595 1.00 0.70 H new ATOM 0 HE2 LYS A 67 3.780 -2.585 -6.954 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.907 -2.004 -5.306 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 5.568 -1.074 -6.873 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 6.252 -1.812 -5.505 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 6.268 -2.616 -7.001 1.00 1.28 H new ATOM 151 N GLN A 68 7.687 -2.522 -2.302 1.00 0.34 N ATOM 152 CA GLN A 68 7.896 -1.375 -1.424 1.00 0.33 C ATOM 153 C GLN A 68 7.675 -0.056 -2.157 1.00 0.35 C ATOM 154 O GLN A 68 7.898 0.044 -3.364 1.00 0.45 O ATOM 155 CB GLN A 68 9.303 -1.403 -0.818 1.00 0.48 C ATOM 156 CG GLN A 68 10.427 -1.350 -1.843 1.00 1.24 C ATOM 157 CD GLN A 68 11.798 -1.391 -1.196 1.00 1.31 C ATOM 158 OE1 GLN A 68 12.365 -2.465 -0.986 1.00 1.77 O ATOM 159 NE2 GLN A 68 12.338 -0.225 -0.872 1.00 1.50 N ATOM 0 H GLN A 68 8.033 -2.393 -3.253 1.00 0.34 H new ATOM 0 HA GLN A 68 7.161 -1.446 -0.623 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.409 -0.560 -0.136 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.412 -2.310 -0.223 1.00 0.48 H new ATOM 0 HG2 GLN A 68 10.327 -2.189 -2.532 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.334 -0.439 -2.434 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.834 0.641 -1.064 1.00 1.50 H new ATOM 0 HE22 GLN A 68 13.257 -0.194 -0.431 1.00 1.50 H new ATOM 168 N PHE A 69 7.237 0.953 -1.413 1.00 0.33 N ATOM 169 CA PHE A 69 6.979 2.273 -1.979 1.00 0.39 C ATOM 170 C PHE A 69 7.876 3.303 -1.314 1.00 0.49 C ATOM 171 O PHE A 69 8.648 2.963 -0.425 1.00 0.87 O ATOM 172 CB PHE A 69 5.506 2.656 -1.801 1.00 0.41 C ATOM 173 CG PHE A 69 4.565 1.852 -2.658 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.216 0.556 -2.306 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.040 2.389 -3.821 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.352 -0.181 -3.091 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.174 1.655 -4.610 1.00 0.59 C ATOM 178 CZ PHE A 69 2.834 0.367 -4.247 1.00 0.55 C ATOM 0 H PHE A 69 7.052 0.882 -0.412 1.00 0.33 H new ATOM 0 HA PHE A 69 7.199 2.247 -3.046 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.230 2.528 -0.754 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.384 3.713 -2.035 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.625 0.119 -1.407 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.310 3.392 -4.115 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.082 -1.186 -2.801 1.00 0.49 H new ATOM 0 HE2 PHE A 69 2.764 2.089 -5.510 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.164 -0.211 -4.866 1.00 0.55 H new ATOM 188 N THR A 70 7.793 4.545 -1.762 1.00 0.41 N ATOM 189 CA THR A 70 8.609 5.615 -1.213 1.00 0.50 C ATOM 190 C THR A 70 7.741 6.725 -0.630 1.00 0.38 C ATOM 191 O THR A 70 8.245 7.722 -0.109 1.00 0.51 O ATOM 192 CB THR A 70 9.522 6.208 -2.300 1.00 0.73 C ATOM 193 OG1 THR A 70 8.732 6.649 -3.413 1.00 1.77 O ATOM 194 CG2 THR A 70 10.523 5.176 -2.779 1.00 1.10 C ATOM 0 H THR A 70 7.164 4.838 -2.510 1.00 0.41 H new ATOM 0 HA THR A 70 9.218 5.187 -0.417 1.00 0.50 H new ATOM 0 HB THR A 70 10.060 7.053 -1.871 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.319 7.027 -4.101 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.159 5.615 -3.547 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.139 4.850 -1.941 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.992 4.319 -3.194 1.00 1.10 H new ATOM 202 N THR A 71 6.431 6.537 -0.709 1.00 0.35 N ATOM 203 CA THR A 71 5.481 7.552 -0.287 1.00 0.26 C ATOM 204 C THR A 71 4.488 6.961 0.711 1.00 0.20 C ATOM 205 O THR A 71 3.894 5.907 0.465 1.00 0.21 O ATOM 206 CB THR A 71 4.723 8.108 -1.508 1.00 0.36 C ATOM 207 OG1 THR A 71 5.643 8.393 -2.569 1.00 0.90 O ATOM 208 CG2 THR A 71 3.955 9.371 -1.155 1.00 0.85 C ATOM 0 H THR A 71 6.001 5.683 -1.065 1.00 0.35 H new ATOM 0 HA THR A 71 6.028 8.363 0.193 1.00 0.26 H new ATOM 0 HB THR A 71 4.010 7.349 -1.830 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.153 8.744 -3.342 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.432 9.737 -2.038 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.232 9.150 -0.370 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.650 10.133 -0.803 1.00 0.85 H new ATOM 216 N SER A 72 4.318 7.656 1.833 1.00 0.22 N ATOM 217 CA SER A 72 3.448 7.205 2.914 1.00 0.29 C ATOM 218 C SER A 72 1.992 7.122 2.467 1.00 0.27 C ATOM 219 O SER A 72 1.335 6.093 2.645 1.00 0.31 O ATOM 220 CB SER A 72 3.575 8.151 4.106 1.00 0.40 C ATOM 221 OG SER A 72 4.914 8.204 4.574 1.00 1.42 O ATOM 0 H SER A 72 4.779 8.547 2.018 1.00 0.22 H new ATOM 0 HA SER A 72 3.763 6.203 3.204 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.247 9.150 3.818 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.918 7.819 4.910 1.00 0.40 H new ATOM 0 HG SER A 72 4.970 8.817 5.336 1.00 1.42 H new ATOM 227 N GLY A 73 1.499 8.204 1.877 1.00 0.27 N ATOM 228 CA GLY A 73 0.127 8.238 1.415 1.00 0.32 C ATOM 229 C GLY A 73 -0.096 7.309 0.245 1.00 0.28 C ATOM 230 O GLY A 73 -1.191 6.788 0.059 1.00 0.32 O ATOM 0 H GLY A 73 2.028 9.060 1.710 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.538 7.959 2.232 1.00 0.32 H new ATOM 0 HA3 GLY A 73 -0.133 9.256 1.125 1.00 0.32 H new ATOM 234 N ASN A 74 0.957 7.087 -0.534 1.00 0.25 N ATOM 235 CA ASN A 74 0.875 6.212 -1.699 1.00 0.26 C ATOM 236 C ASN A 74 0.584 4.787 -1.251 1.00 0.21 C ATOM 237 O ASN A 74 -0.351 4.159 -1.735 1.00 0.24 O ATOM 238 CB ASN A 74 2.182 6.262 -2.503 1.00 0.33 C ATOM 239 CG ASN A 74 2.056 5.663 -3.899 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.262 4.756 -4.141 1.00 1.81 O ATOM 241 ND2 ASN A 74 2.842 6.179 -4.832 1.00 1.45 N ATOM 0 H ASN A 74 1.877 7.500 -0.381 1.00 0.25 H new ATOM 0 HA ASN A 74 0.065 6.556 -2.342 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.508 7.299 -2.588 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.958 5.728 -1.955 1.00 0.33 H new ATOM 0 HD21 ASN A 74 2.800 5.824 -5.787 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.489 6.931 -4.595 1.00 1.45 H new ATOM 248 N LEU A 75 1.370 4.297 -0.296 1.00 0.18 N ATOM 249 CA LEU A 75 1.212 2.937 0.208 1.00 0.18 C ATOM 250 C LEU A 75 -0.128 2.789 0.930 1.00 0.16 C ATOM 251 O LEU A 75 -0.799 1.768 0.802 1.00 0.19 O ATOM 252 CB LEU A 75 2.374 2.589 1.151 1.00 0.22 C ATOM 253 CG LEU A 75 2.563 1.104 1.503 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.830 0.767 2.787 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.091 0.204 0.370 1.00 0.36 C ATOM 0 H LEU A 75 2.124 4.823 0.145 1.00 0.18 H new ATOM 0 HA LEU A 75 1.225 2.245 -0.634 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.298 2.951 0.699 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.235 3.143 2.079 1.00 0.22 H new ATOM 0 HG LEU A 75 3.628 0.927 1.650 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.974 -0.288 3.022 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.222 1.377 3.601 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.766 0.969 2.662 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.238 -0.839 0.649 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.033 0.383 0.179 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.664 0.423 -0.531 1.00 0.36 H new ATOM 267 N LYS A 76 -0.522 3.817 1.674 1.00 0.16 N ATOM 268 CA LYS A 76 -1.789 3.778 2.389 1.00 0.21 C ATOM 269 C LYS A 76 -2.965 3.751 1.423 1.00 0.18 C ATOM 270 O LYS A 76 -3.871 2.932 1.568 1.00 0.19 O ATOM 271 CB LYS A 76 -1.920 4.958 3.350 1.00 0.32 C ATOM 272 CG LYS A 76 -1.098 4.808 4.625 1.00 1.06 C ATOM 273 CD LYS A 76 -1.373 3.480 5.331 1.00 0.95 C ATOM 274 CE LYS A 76 -2.863 3.178 5.413 1.00 1.26 C ATOM 275 NZ LYS A 76 -3.156 2.028 6.309 1.00 1.93 N ATOM 0 H LYS A 76 0.012 4.678 1.796 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.803 2.858 2.974 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.613 5.869 2.836 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.969 5.082 3.618 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.037 4.877 4.383 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.325 5.632 5.302 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -0.868 2.674 4.798 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -0.953 3.510 6.336 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -3.391 4.061 5.773 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.244 2.964 4.414 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -4.182 1.860 6.334 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -2.674 1.178 5.952 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -2.817 2.241 7.269 1.00 1.93 H new ATOM 289 N ARG A 77 -2.945 4.637 0.436 1.00 0.19 N ATOM 290 CA ARG A 77 -3.963 4.650 -0.600 1.00 0.22 C ATOM 291 C ARG A 77 -3.962 3.320 -1.342 1.00 0.19 C ATOM 292 O ARG A 77 -5.014 2.754 -1.639 1.00 0.23 O ATOM 293 CB ARG A 77 -3.679 5.797 -1.564 1.00 0.30 C ATOM 294 CG ARG A 77 -4.605 5.855 -2.759 1.00 1.10 C ATOM 295 CD ARG A 77 -4.220 7.002 -3.667 1.00 1.76 C ATOM 296 NE ARG A 77 -4.369 8.296 -3.007 1.00 2.34 N ATOM 297 CZ ARG A 77 -4.000 9.457 -3.545 1.00 3.09 C ATOM 298 NH1 ARG A 77 -3.428 9.497 -4.746 1.00 3.40 N ATOM 299 NH2 ARG A 77 -4.185 10.580 -2.868 1.00 3.92 N ATOM 0 H ARG A 77 -2.231 5.358 0.333 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.946 4.794 -0.151 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.749 6.739 -1.019 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.652 5.710 -1.920 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.559 4.915 -3.309 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.635 5.978 -2.424 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -3.187 6.877 -3.991 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -4.840 6.979 -4.563 1.00 1.76 H new ATOM 0 HE ARG A 77 -4.782 8.312 -2.074 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -3.268 8.633 -5.264 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -3.149 10.392 -5.149 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -4.608 10.552 -1.940 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -3.905 11.473 -3.274 1.00 3.92 H new ATOM 313 N HIS A 78 -2.763 2.827 -1.611 1.00 0.17 N ATOM 314 CA HIS A 78 -2.574 1.559 -2.289 1.00 0.21 C ATOM 315 C HIS A 78 -3.202 0.412 -1.503 1.00 0.17 C ATOM 316 O HIS A 78 -3.892 -0.431 -2.076 1.00 0.20 O ATOM 317 CB HIS A 78 -1.078 1.308 -2.497 1.00 0.26 C ATOM 318 CG HIS A 78 -0.761 -0.012 -3.117 1.00 0.29 C ATOM 319 ND1 HIS A 78 -1.061 -0.334 -4.417 1.00 0.45 N ATOM 320 CD2 HIS A 78 -0.161 -1.104 -2.583 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.648 -1.580 -4.636 1.00 0.49 C ATOM 322 NE2 HIS A 78 -0.089 -2.102 -3.551 1.00 0.35 N ATOM 0 H HIS A 78 -1.893 3.298 -1.364 1.00 0.17 H new ATOM 0 HA HIS A 78 -3.072 1.606 -3.258 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.672 2.100 -3.127 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.572 1.376 -1.534 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -1.519 0.274 -5.095 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.203 -1.187 -1.569 1.00 0.25 H new ATOM 0 HE1 HIS A 78 -0.754 -2.100 -5.577 1.00 0.49 H new ATOM 330 N LEU A 79 -2.982 0.384 -0.193 1.00 0.18 N ATOM 331 CA LEU A 79 -3.485 -0.711 0.620 1.00 0.21 C ATOM 332 C LEU A 79 -4.973 -0.544 0.898 1.00 0.21 C ATOM 333 O LEU A 79 -5.665 -1.505 1.234 1.00 0.25 O ATOM 334 CB LEU A 79 -2.700 -0.836 1.923 1.00 0.32 C ATOM 335 CG LEU A 79 -1.223 -1.202 1.749 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.597 -1.535 3.095 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.063 -2.366 0.783 1.00 0.48 C ATOM 0 H LEU A 79 -2.466 1.098 0.321 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.347 -1.634 0.057 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.765 0.109 2.462 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.176 -1.592 2.547 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.705 -0.340 1.329 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.453 -1.793 2.954 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.673 -0.671 3.755 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.122 -2.380 3.541 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.005 -2.607 0.676 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.596 -3.235 1.169 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.473 -2.091 -0.189 1.00 0.48 H new ATOM 349 N ARG A 80 -5.466 0.677 0.742 1.00 0.23 N ATOM 350 CA ARG A 80 -6.894 0.936 0.823 1.00 0.29 C ATOM 351 C ARG A 80 -7.581 0.320 -0.392 1.00 0.25 C ATOM 352 O ARG A 80 -8.717 -0.149 -0.320 1.00 0.36 O ATOM 353 CB ARG A 80 -7.159 2.443 0.892 1.00 0.40 C ATOM 354 CG ARG A 80 -8.620 2.795 1.096 1.00 0.84 C ATOM 355 CD ARG A 80 -8.821 4.298 1.220 1.00 1.12 C ATOM 356 NE ARG A 80 -8.449 5.013 0.001 1.00 1.84 N ATOM 357 CZ ARG A 80 -8.075 6.295 -0.024 1.00 2.49 C ATOM 358 NH1 ARG A 80 -7.999 6.997 1.100 1.00 2.61 N ATOM 359 NH2 ARG A 80 -7.777 6.874 -1.179 1.00 3.41 N ATOM 0 H ARG A 80 -4.897 1.503 0.559 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.297 0.485 1.729 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.574 2.869 1.707 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.807 2.908 -0.029 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.207 2.417 0.259 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.992 2.302 1.994 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -9.865 4.504 1.454 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.227 4.674 2.054 1.00 1.12 H new ATOM 0 HE ARG A 80 -8.477 4.503 -0.882 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -8.227 6.558 1.992 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -7.712 7.976 1.072 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -7.834 6.340 -2.047 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -7.491 7.853 -1.200 1.00 3.41 H new ATOM 373 N ILE A 81 -6.867 0.320 -1.510 1.00 0.21 N ATOM 374 CA ILE A 81 -7.330 -0.334 -2.725 1.00 0.27 C ATOM 375 C ILE A 81 -7.171 -1.850 -2.597 1.00 0.25 C ATOM 376 O ILE A 81 -7.964 -2.621 -3.140 1.00 0.36 O ATOM 377 CB ILE A 81 -6.557 0.178 -3.964 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.718 1.696 -4.093 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.037 -0.520 -5.233 1.00 1.13 C ATOM 380 CD1 ILE A 81 -5.917 2.305 -5.225 1.00 1.83 C ATOM 0 H ILE A 81 -5.956 0.771 -1.599 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.384 -0.093 -2.860 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.500 -0.055 -3.831 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.773 1.928 -4.242 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.417 2.164 -3.156 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.478 -0.143 -6.089 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -6.877 -1.594 -5.140 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.099 -0.323 -5.377 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -6.084 3.382 -5.251 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -4.857 2.106 -5.069 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.233 1.866 -6.171 1.00 1.83 H new ATOM 392 N HIS A 82 -6.144 -2.273 -1.861 1.00 0.20 N ATOM 393 CA HIS A 82 -5.913 -3.695 -1.597 1.00 0.26 C ATOM 394 C HIS A 82 -7.030 -4.291 -0.751 1.00 0.33 C ATOM 395 O HIS A 82 -7.421 -5.439 -0.949 1.00 0.45 O ATOM 396 CB HIS A 82 -4.565 -3.917 -0.903 1.00 0.27 C ATOM 397 CG HIS A 82 -3.471 -4.311 -1.844 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.309 -5.588 -2.341 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.483 -3.567 -2.399 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.251 -5.575 -3.165 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.729 -4.381 -3.242 1.00 0.35 N ATOM 0 H HIS A 82 -5.457 -1.651 -1.436 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.900 -4.201 -2.562 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.277 -3.003 -0.384 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.678 -4.691 -0.144 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.890 -6.397 -2.121 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.309 -2.517 -2.218 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.879 -6.439 -3.695 1.00 0.33 H new ATOM 409 N SER A 83 -7.534 -3.522 0.202 1.00 0.37 N ATOM 410 CA SER A 83 -8.631 -3.986 1.030 1.00 0.51 C ATOM 411 C SER A 83 -9.969 -3.752 0.333 1.00 0.53 C ATOM 412 O SER A 83 -10.936 -4.483 0.551 1.00 0.71 O ATOM 413 CB SER A 83 -8.600 -3.292 2.391 1.00 0.68 C ATOM 414 OG SER A 83 -8.594 -1.882 2.250 1.00 1.21 O ATOM 0 H SER A 83 -7.203 -2.582 0.418 1.00 0.37 H new ATOM 0 HA SER A 83 -8.516 -5.058 1.188 1.00 0.51 H new ATOM 0 HB2 SER A 83 -9.467 -3.597 2.977 1.00 0.68 H new ATOM 0 HB3 SER A 83 -7.715 -3.608 2.943 1.00 0.68 H new ATOM 0 HG SER A 83 -8.953 -1.470 3.064 1.00 1.21 H new ATOM 420 N GLY A 84 -10.012 -2.729 -0.513 1.00 0.61 N ATOM 421 CA GLY A 84 -11.213 -2.443 -1.273 1.00 0.81 C ATOM 422 C GLY A 84 -12.108 -1.445 -0.571 1.00 1.01 C ATOM 423 O GLY A 84 -13.282 -1.296 -0.916 1.00 1.25 O ATOM 0 H GLY A 84 -9.235 -2.092 -0.686 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -10.937 -2.055 -2.253 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.764 -3.368 -1.440 1.00 0.81 H new ATOM 427 N GLU A 85 -11.552 -0.752 0.410 1.00 1.10 N ATOM 428 CA GLU A 85 -12.302 0.214 1.188 1.00 1.45 C ATOM 429 C GLU A 85 -12.420 1.528 0.434 1.00 1.94 C ATOM 430 O GLU A 85 -11.420 2.121 0.032 1.00 2.02 O ATOM 431 CB GLU A 85 -11.634 0.435 2.540 1.00 1.69 C ATOM 432 CG GLU A 85 -11.614 -0.809 3.406 1.00 2.12 C ATOM 433 CD GLU A 85 -10.791 -0.631 4.659 1.00 2.55 C ATOM 434 OE1 GLU A 85 -11.282 0.023 5.605 1.00 2.80 O ATOM 435 OE2 GLU A 85 -9.656 -1.146 4.711 1.00 3.18 O ATOM 0 H GLU A 85 -10.574 -0.844 0.686 1.00 1.10 H new ATOM 0 HA GLU A 85 -13.305 -0.178 1.355 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -10.611 0.776 2.381 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -12.157 1.231 3.071 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -12.635 -1.072 3.681 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -11.214 -1.643 2.829 1.00 2.12 H new ATOM 442 N LYS A 86 -13.649 1.954 0.231 1.00 2.53 N ATOM 443 CA LYS A 86 -13.936 3.186 -0.487 1.00 3.23 C ATOM 444 C LYS A 86 -13.538 4.394 0.356 1.00 3.64 C ATOM 445 O LYS A 86 -12.415 4.905 0.181 1.00 4.05 O ATOM 446 CB LYS A 86 -15.425 3.251 -0.838 1.00 3.84 C ATOM 447 CG LYS A 86 -15.781 4.372 -1.797 1.00 4.55 C ATOM 448 CD LYS A 86 -17.281 4.465 -1.993 1.00 5.10 C ATOM 449 CE LYS A 86 -17.640 5.433 -3.107 1.00 5.53 C ATOM 450 NZ LYS A 86 -17.155 4.959 -4.430 1.00 6.25 N ATOM 0 H LYS A 86 -14.479 1.459 0.557 1.00 2.53 H new ATOM 0 HA LYS A 86 -13.355 3.201 -1.409 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -15.727 2.300 -1.277 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -16.000 3.375 0.080 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -15.402 5.319 -1.412 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -15.295 4.201 -2.758 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -17.680 3.478 -2.225 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -17.751 4.788 -1.064 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -18.722 5.562 -3.142 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -17.209 6.411 -2.891 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -17.948 4.934 -5.102 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -16.422 5.607 -4.784 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -16.754 4.004 -4.331 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.255 -4.220 -3.392 1.00 0.38 ZN