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 Set 1.1: A 61 LYS NZ :NH3+ -98:sc= 1.28 (180deg=0.345) USER MOD Set 1.2: A 68 GLN : amide:sc= 0.0665! C(o=1.4!,f=-3.4!) USER MOD Single : A 67 LYS NZ :NH3+ -132:sc= -0.0594 (180deg=-0.406) USER MOD Single : A 70 THR OG1 : rot -29:sc= 0.65 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.482 K(o=-0.48,f=-2.1!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 74:sc= 0.997 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 10.973 5.852 4.506 1.00 1.54 N ATOM 2 CA GLY A 58 11.331 5.085 3.292 1.00 1.10 C ATOM 3 C GLY A 58 10.423 3.900 3.082 1.00 0.80 C ATOM 4 O GLY A 58 9.205 4.058 3.102 1.00 0.71 O ATOM 0 HA2 GLY A 58 11.279 5.739 2.422 1.00 1.10 H new ATOM 0 HA3 GLY A 58 12.362 4.741 3.372 1.00 1.10 H new ATOM 8 N PRO A 59 11.001 2.705 2.862 1.00 0.80 N ATOM 9 CA PRO A 59 10.259 1.474 2.594 1.00 0.76 C ATOM 10 C PRO A 59 8.977 1.313 3.409 1.00 0.64 C ATOM 11 O PRO A 59 8.991 1.255 4.640 1.00 0.92 O ATOM 12 CB PRO A 59 11.262 0.390 2.970 1.00 1.20 C ATOM 13 CG PRO A 59 12.587 0.980 2.636 1.00 1.27 C ATOM 14 CD PRO A 59 12.456 2.470 2.833 1.00 1.04 C ATOM 0 HA PRO A 59 9.909 1.447 1.562 1.00 0.76 H new ATOM 0 HB2 PRO A 59 11.195 0.137 4.028 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.083 -0.528 2.410 1.00 1.20 H new ATOM 0 HG2 PRO A 59 13.367 0.571 3.279 1.00 1.27 H new ATOM 0 HG3 PRO A 59 12.867 0.748 1.608 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.930 2.792 3.760 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.932 3.022 2.023 1.00 1.04 H new ATOM 22 N LEU A 60 7.877 1.262 2.680 1.00 0.38 N ATOM 23 CA LEU A 60 6.568 0.927 3.225 1.00 0.29 C ATOM 24 C LEU A 60 6.049 -0.298 2.498 1.00 0.31 C ATOM 25 O LEU A 60 5.421 -0.186 1.446 1.00 0.52 O ATOM 26 CB LEU A 60 5.590 2.090 3.058 1.00 0.29 C ATOM 27 CG LEU A 60 5.970 3.381 3.783 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.977 4.480 3.451 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.031 3.158 5.285 1.00 0.51 C ATOM 0 H LEU A 60 7.864 1.454 1.678 1.00 0.38 H new ATOM 0 HA LEU A 60 6.661 0.725 4.292 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.490 2.307 1.995 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.610 1.771 3.412 1.00 0.29 H new ATOM 0 HG LEU A 60 6.960 3.688 3.444 1.00 0.35 H new ATOM 0 HD11 LEU A 60 5.258 5.394 3.973 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.980 4.660 2.376 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.979 4.175 3.765 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.303 4.090 5.780 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.056 2.828 5.644 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.778 2.396 5.510 1.00 0.51 H new ATOM 41 N LYS A 61 6.320 -1.462 3.056 1.00 0.26 N ATOM 42 CA LYS A 61 6.228 -2.700 2.299 1.00 0.29 C ATOM 43 C LYS A 61 4.803 -3.206 2.185 1.00 0.27 C ATOM 44 O LYS A 61 4.100 -3.376 3.181 1.00 0.38 O ATOM 45 CB LYS A 61 7.119 -3.763 2.937 1.00 0.46 C ATOM 46 CG LYS A 61 7.345 -4.989 2.065 1.00 0.83 C ATOM 47 CD LYS A 61 8.258 -5.982 2.758 1.00 1.03 C ATOM 48 CE LYS A 61 8.511 -7.219 1.910 1.00 1.48 C ATOM 49 NZ LYS A 61 9.412 -6.938 0.759 1.00 1.99 N ATOM 0 H LYS A 61 6.605 -1.579 4.028 1.00 0.26 H new ATOM 0 HA LYS A 61 6.572 -2.491 1.286 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.085 -3.317 3.175 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.672 -4.078 3.880 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.389 -5.462 1.841 1.00 0.83 H new ATOM 0 HG3 LYS A 61 7.783 -4.688 1.113 1.00 0.83 H new ATOM 0 HD2 LYS A 61 9.208 -5.500 2.987 1.00 1.03 H new ATOM 0 HD3 LYS A 61 7.814 -6.279 3.708 1.00 1.03 H new ATOM 0 HE2 LYS A 61 8.951 -7.999 2.531 1.00 1.48 H new ATOM 0 HE3 LYS A 61 7.561 -7.604 1.540 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 8.843 -6.784 -0.098 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.975 -6.087 0.959 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.048 -7.747 0.611 1.00 1.99 H new ATOM 63 N CYS A 62 4.386 -3.442 0.948 1.00 0.23 N ATOM 64 CA CYS A 62 3.106 -4.042 0.687 1.00 0.24 C ATOM 65 C CYS A 62 3.240 -5.546 0.834 1.00 0.27 C ATOM 66 O CYS A 62 3.817 -6.192 -0.024 1.00 0.33 O ATOM 67 CB CYS A 62 2.633 -3.709 -0.731 1.00 0.26 C ATOM 68 SG CYS A 62 1.025 -4.450 -1.112 1.00 0.46 S ATOM 0 H CYS A 62 4.927 -3.222 0.112 1.00 0.23 H new ATOM 0 HA CYS A 62 2.374 -3.652 1.394 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.568 -2.627 -0.845 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.372 -4.061 -1.450 1.00 0.26 H new ATOM 73 N ARG A 63 2.725 -6.097 1.919 1.00 0.46 N ATOM 74 CA ARG A 63 2.876 -7.526 2.184 1.00 0.55 C ATOM 75 C ARG A 63 2.191 -8.364 1.104 1.00 0.45 C ATOM 76 O ARG A 63 2.627 -9.470 0.796 1.00 0.52 O ATOM 77 CB ARG A 63 2.317 -7.875 3.565 1.00 0.77 C ATOM 78 CG ARG A 63 2.695 -9.270 4.030 1.00 1.41 C ATOM 79 CD ARG A 63 2.242 -9.528 5.457 1.00 1.67 C ATOM 80 NE ARG A 63 0.787 -9.569 5.574 1.00 2.32 N ATOM 81 CZ ARG A 63 0.117 -9.226 6.675 1.00 2.91 C ATOM 82 NH1 ARG A 63 0.764 -8.746 7.732 1.00 3.00 N ATOM 83 NH2 ARG A 63 -1.201 -9.354 6.710 1.00 3.86 N ATOM 0 H ARG A 63 2.201 -5.585 2.629 1.00 0.46 H new ATOM 0 HA ARG A 63 3.940 -7.760 2.167 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.679 -7.147 4.291 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.231 -7.789 3.542 1.00 0.77 H new ATOM 0 HG2 ARG A 63 2.246 -10.009 3.366 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.776 -9.396 3.963 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.660 -10.473 5.804 1.00 1.67 H new ATOM 0 HD3 ARG A 63 2.636 -8.748 6.108 1.00 1.67 H new ATOM 0 HE ARG A 63 0.250 -9.879 4.764 1.00 2.32 H new ATOM 0 HH11 ARG A 63 1.778 -8.638 7.704 1.00 3.00 H new ATOM 0 HH12 ARG A 63 0.247 -8.485 8.571 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -1.700 -9.714 5.897 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -1.717 -9.093 7.550 1.00 3.86 H new ATOM 97 N GLU A 64 1.139 -7.817 0.510 1.00 0.38 N ATOM 98 CA GLU A 64 0.361 -8.549 -0.481 1.00 0.35 C ATOM 99 C GLU A 64 1.040 -8.551 -1.852 1.00 0.30 C ATOM 100 O GLU A 64 0.890 -9.499 -2.621 1.00 0.40 O ATOM 101 CB GLU A 64 -1.048 -7.967 -0.581 1.00 0.43 C ATOM 102 CG GLU A 64 -1.831 -8.062 0.722 1.00 0.62 C ATOM 103 CD GLU A 64 -1.926 -9.488 1.239 1.00 1.39 C ATOM 104 OE1 GLU A 64 -2.873 -10.204 0.853 1.00 1.91 O ATOM 105 OE2 GLU A 64 -1.050 -9.900 2.032 1.00 2.18 O ATOM 0 H GLU A 64 0.805 -6.871 0.696 1.00 0.38 H new ATOM 0 HA GLU A 64 0.296 -9.586 -0.150 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.982 -6.921 -0.882 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.595 -8.490 -1.365 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.353 -7.436 1.476 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.835 -7.666 0.569 1.00 0.62 H new ATOM 112 N CYS A 65 1.781 -7.490 -2.161 1.00 0.22 N ATOM 113 CA CYS A 65 2.527 -7.433 -3.417 1.00 0.23 C ATOM 114 C CYS A 65 3.958 -7.896 -3.212 1.00 0.24 C ATOM 115 O CYS A 65 4.516 -8.629 -4.022 1.00 0.32 O ATOM 116 CB CYS A 65 2.553 -6.010 -3.963 1.00 0.22 C ATOM 117 SG CYS A 65 1.003 -5.422 -4.639 1.00 0.32 S ATOM 0 H CYS A 65 1.881 -6.667 -1.567 1.00 0.22 H new ATOM 0 HA CYS A 65 2.025 -8.091 -4.127 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.860 -5.337 -3.163 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.315 -5.950 -4.740 1.00 0.22 H new ATOM 122 N GLY A 66 4.536 -7.456 -2.111 1.00 0.22 N ATOM 123 CA GLY A 66 5.911 -7.771 -1.811 1.00 0.30 C ATOM 124 C GLY A 66 6.798 -6.557 -1.949 1.00 0.30 C ATOM 125 O GLY A 66 7.947 -6.558 -1.513 1.00 0.40 O ATOM 0 H GLY A 66 4.070 -6.879 -1.411 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.983 -8.162 -0.796 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.260 -8.557 -2.481 1.00 0.30 H new ATOM 129 N LYS A 67 6.257 -5.503 -2.544 1.00 0.26 N ATOM 130 CA LYS A 67 7.027 -4.308 -2.789 1.00 0.29 C ATOM 131 C LYS A 67 6.556 -3.155 -1.918 1.00 0.31 C ATOM 132 O LYS A 67 5.368 -2.866 -1.794 1.00 0.65 O ATOM 133 CB LYS A 67 7.014 -3.937 -4.279 1.00 0.42 C ATOM 134 CG LYS A 67 5.653 -4.013 -4.962 1.00 0.58 C ATOM 135 CD LYS A 67 4.785 -2.805 -4.660 1.00 0.70 C ATOM 136 CE LYS A 67 3.516 -2.800 -5.497 1.00 0.89 C ATOM 137 NZ LYS A 67 3.803 -2.734 -6.952 1.00 1.28 N ATOM 0 H LYS A 67 5.289 -5.458 -2.863 1.00 0.26 H new ATOM 0 HA LYS A 67 8.061 -4.516 -2.513 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.399 -2.923 -4.386 1.00 0.42 H new ATOM 0 HB3 LYS A 67 7.703 -4.597 -4.806 1.00 0.42 H new ATOM 0 HG2 LYS A 67 5.795 -4.095 -6.040 1.00 0.58 H new ATOM 0 HG3 LYS A 67 5.137 -4.917 -4.639 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.523 -2.801 -3.602 1.00 0.70 H new ATOM 0 HD3 LYS A 67 5.351 -1.893 -4.852 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.938 -3.699 -5.283 1.00 0.89 H new ATOM 0 HE3 LYS A 67 2.898 -1.949 -5.211 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 3.210 -2.000 -7.390 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.806 -2.501 -7.098 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.594 -3.654 -7.389 1.00 1.28 H new ATOM 151 N GLN A 68 7.523 -2.573 -1.264 1.00 0.34 N ATOM 152 CA GLN A 68 7.351 -1.378 -0.449 1.00 0.33 C ATOM 153 C GLN A 68 7.283 -0.106 -1.278 1.00 0.35 C ATOM 154 O GLN A 68 7.650 -0.088 -2.451 1.00 0.45 O ATOM 155 CB GLN A 68 8.490 -1.236 0.558 1.00 0.48 C ATOM 156 CG GLN A 68 9.856 -1.590 0.016 1.00 1.24 C ATOM 157 CD GLN A 68 10.177 -3.044 0.244 1.00 1.31 C ATOM 158 OE1 GLN A 68 9.924 -3.894 -0.608 1.00 1.77 O ATOM 159 NE2 GLN A 68 10.682 -3.340 1.423 1.00 1.50 N ATOM 0 H GLN A 68 8.483 -2.918 -1.276 1.00 0.34 H new ATOM 0 HA GLN A 68 6.400 -1.505 0.068 1.00 0.33 H new ATOM 0 HB2 GLN A 68 8.512 -0.208 0.919 1.00 0.48 H new ATOM 0 HB3 GLN A 68 8.279 -1.872 1.418 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.894 -1.370 -1.051 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.612 -0.969 0.497 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.875 -2.598 2.096 1.00 1.50 H new ATOM 0 HE22 GLN A 68 10.881 -4.311 1.663 1.00 1.50 H new ATOM 168 N PHE A 69 6.809 0.955 -0.638 1.00 0.33 N ATOM 169 CA PHE A 69 6.743 2.272 -1.252 1.00 0.39 C ATOM 170 C PHE A 69 7.524 3.279 -0.427 1.00 0.49 C ATOM 171 O PHE A 69 7.535 3.205 0.794 1.00 0.87 O ATOM 172 CB PHE A 69 5.294 2.730 -1.368 1.00 0.41 C ATOM 173 CG PHE A 69 4.569 2.148 -2.546 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.033 0.872 -2.482 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.416 2.877 -3.713 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.363 0.332 -3.563 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.746 2.344 -4.795 1.00 0.59 C ATOM 178 CZ PHE A 69 3.235 1.069 -4.730 1.00 0.55 C ATOM 0 H PHE A 69 6.460 0.926 0.320 1.00 0.33 H new ATOM 0 HA PHE A 69 7.181 2.207 -2.248 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.763 2.459 -0.456 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.271 3.817 -1.439 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.140 0.293 -1.577 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.826 3.874 -3.777 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.941 -0.660 -3.499 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.623 2.929 -5.694 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.735 0.643 -5.587 1.00 0.55 H new ATOM 188 N THR A 70 8.177 4.214 -1.093 1.00 0.41 N ATOM 189 CA THR A 70 8.920 5.255 -0.402 1.00 0.50 C ATOM 190 C THR A 70 8.037 6.488 -0.167 1.00 0.38 C ATOM 191 O THR A 70 8.507 7.527 0.295 1.00 0.51 O ATOM 192 CB THR A 70 10.193 5.650 -1.191 1.00 0.73 C ATOM 193 OG1 THR A 70 10.959 6.619 -0.460 1.00 1.77 O ATOM 194 CG2 THR A 70 9.839 6.208 -2.562 1.00 1.10 C ATOM 0 H THR A 70 8.209 4.275 -2.111 1.00 0.41 H new ATOM 0 HA THR A 70 9.228 4.857 0.565 1.00 0.50 H new ATOM 0 HB THR A 70 10.790 4.748 -1.326 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.360 7.151 0.104 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.753 6.477 -3.093 1.00 1.10 H new ATOM 0 HG22 THR A 70 9.296 5.454 -3.133 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.214 7.093 -2.444 1.00 1.10 H new ATOM 202 N THR A 71 6.753 6.360 -0.481 1.00 0.35 N ATOM 203 CA THR A 71 5.803 7.444 -0.293 1.00 0.26 C ATOM 204 C THR A 71 4.619 6.954 0.541 1.00 0.20 C ATOM 205 O THR A 71 4.017 5.919 0.244 1.00 0.21 O ATOM 206 CB THR A 71 5.299 7.968 -1.650 1.00 0.36 C ATOM 207 OG1 THR A 71 6.393 8.053 -2.573 1.00 0.90 O ATOM 208 CG2 THR A 71 4.661 9.339 -1.499 1.00 0.85 C ATOM 0 H THR A 71 6.346 5.509 -0.869 1.00 0.35 H new ATOM 0 HA THR A 71 6.306 8.258 0.229 1.00 0.26 H new ATOM 0 HB THR A 71 4.549 7.273 -2.027 1.00 0.36 H new ATOM 0 HG1 THR A 71 6.068 8.385 -3.436 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.313 9.687 -2.471 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.816 9.274 -0.813 1.00 0.85 H new ATOM 0 HG23 THR A 71 5.396 10.041 -1.104 1.00 0.85 H new ATOM 216 N SER A 72 4.295 7.716 1.585 1.00 0.22 N ATOM 217 CA SER A 72 3.293 7.313 2.568 1.00 0.29 C ATOM 218 C SER A 72 1.886 7.322 1.977 1.00 0.27 C ATOM 219 O SER A 72 1.155 6.339 2.096 1.00 0.31 O ATOM 220 CB SER A 72 3.354 8.237 3.789 1.00 0.40 C ATOM 221 OG SER A 72 2.517 7.765 4.830 1.00 1.42 O ATOM 0 H SER A 72 4.718 8.625 1.772 1.00 0.22 H new ATOM 0 HA SER A 72 3.519 6.291 2.872 1.00 0.29 H new ATOM 0 HB2 SER A 72 4.381 8.304 4.147 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.050 9.244 3.502 1.00 0.40 H new ATOM 0 HG SER A 72 2.576 8.372 5.597 1.00 1.42 H new ATOM 227 N GLY A 73 1.509 8.428 1.340 1.00 0.27 N ATOM 228 CA GLY A 73 0.185 8.524 0.749 1.00 0.32 C ATOM 229 C GLY A 73 -0.022 7.493 -0.337 1.00 0.28 C ATOM 230 O GLY A 73 -1.118 6.954 -0.492 1.00 0.32 O ATOM 0 H GLY A 73 2.094 9.256 1.223 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.569 8.391 1.524 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.044 9.522 0.334 1.00 0.32 H new ATOM 234 N ASN A 74 1.043 7.200 -1.072 1.00 0.25 N ATOM 235 CA ASN A 74 0.994 6.194 -2.125 1.00 0.26 C ATOM 236 C ASN A 74 0.664 4.830 -1.545 1.00 0.21 C ATOM 237 O ASN A 74 -0.252 4.164 -2.016 1.00 0.24 O ATOM 238 CB ASN A 74 2.325 6.117 -2.879 1.00 0.33 C ATOM 239 CG ASN A 74 2.570 7.322 -3.768 1.00 0.89 C ATOM 240 OD1 ASN A 74 2.113 8.426 -3.477 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.303 7.121 -4.849 1.00 1.45 N ATOM 0 H ASN A 74 1.953 7.646 -0.958 1.00 0.25 H new ATOM 0 HA ASN A 74 0.211 6.489 -2.824 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.140 6.030 -2.160 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.340 5.213 -3.488 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.508 7.898 -5.478 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.664 6.189 -5.055 1.00 1.45 H new ATOM 248 N LEU A 75 1.398 4.429 -0.511 1.00 0.18 N ATOM 249 CA LEU A 75 1.211 3.115 0.097 1.00 0.18 C ATOM 250 C LEU A 75 -0.129 3.040 0.824 1.00 0.16 C ATOM 251 O LEU A 75 -0.792 2.007 0.805 1.00 0.19 O ATOM 252 CB LEU A 75 2.359 2.804 1.067 1.00 0.22 C ATOM 253 CG LEU A 75 2.508 1.342 1.505 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.927 1.147 2.897 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.839 0.404 0.511 1.00 0.36 C ATOM 0 H LEU A 75 2.127 4.995 -0.077 1.00 0.18 H new ATOM 0 HA LEU A 75 1.213 2.370 -0.698 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.293 3.117 0.601 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.227 3.416 1.959 1.00 0.22 H new ATOM 0 HG LEU A 75 3.571 1.101 1.532 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.039 0.105 3.195 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.455 1.786 3.605 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.869 1.410 2.890 1.00 0.38 H new ATOM 0 HD21 LEU A 75 1.959 -0.626 0.845 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.777 0.642 0.444 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.300 0.524 -0.469 1.00 0.36 H new ATOM 267 N LYS A 76 -0.535 4.130 1.458 1.00 0.16 N ATOM 268 CA LYS A 76 -1.817 4.155 2.144 1.00 0.21 C ATOM 269 C LYS A 76 -2.957 3.947 1.152 1.00 0.18 C ATOM 270 O LYS A 76 -3.790 3.070 1.342 1.00 0.19 O ATOM 271 CB LYS A 76 -2.003 5.463 2.911 1.00 0.32 C ATOM 272 CG LYS A 76 -3.368 5.610 3.575 1.00 1.06 C ATOM 273 CD LYS A 76 -3.563 4.676 4.773 1.00 0.95 C ATOM 274 CE LYS A 76 -4.053 3.296 4.349 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.320 2.408 5.511 1.00 1.93 N ATOM 0 H LYS A 76 -0.003 4.998 1.512 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.832 3.338 2.865 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.230 5.536 3.676 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.853 6.297 2.226 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.495 6.642 3.903 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -4.146 5.411 2.838 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -2.621 4.576 5.312 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -4.280 5.118 5.464 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -4.964 3.402 3.759 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.308 2.831 3.704 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -4.651 1.482 5.172 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -3.446 2.283 6.061 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -5.051 2.836 6.115 1.00 1.93 H new ATOM 289 N ARG A 77 -2.983 4.739 0.085 1.00 0.19 N ATOM 290 CA ARG A 77 -4.001 4.571 -0.957 1.00 0.22 C ATOM 291 C ARG A 77 -3.861 3.201 -1.624 1.00 0.19 C ATOM 292 O ARG A 77 -4.844 2.599 -2.074 1.00 0.23 O ATOM 293 CB ARG A 77 -3.890 5.683 -2.001 1.00 0.30 C ATOM 294 CG ARG A 77 -4.171 7.067 -1.444 1.00 1.10 C ATOM 295 CD ARG A 77 -4.016 8.137 -2.509 1.00 1.76 C ATOM 296 NE ARG A 77 -4.964 7.959 -3.610 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.822 8.895 -4.011 1.00 3.09 C ATOM 298 NH1 ARG A 77 -5.910 10.045 -3.356 1.00 3.40 N ATOM 299 NH2 ARG A 77 -6.610 8.674 -5.057 1.00 3.92 N ATOM 0 H ARG A 77 -2.321 5.496 -0.084 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.984 4.632 -0.490 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -2.888 5.669 -2.430 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -4.587 5.479 -2.814 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -5.183 7.099 -1.039 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -3.490 7.273 -0.618 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.163 9.119 -2.060 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -2.999 8.114 -2.900 1.00 1.76 H new ATOM 0 HE ARG A 77 -4.968 7.064 -4.099 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -5.319 10.215 -2.542 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -6.568 10.760 -3.666 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -6.559 7.785 -5.555 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -7.266 9.393 -5.362 1.00 3.92 H new ATOM 313 N HIS A 78 -2.628 2.721 -1.660 1.00 0.17 N ATOM 314 CA HIS A 78 -2.294 1.421 -2.227 1.00 0.21 C ATOM 315 C HIS A 78 -2.908 0.292 -1.392 1.00 0.17 C ATOM 316 O HIS A 78 -3.587 -0.583 -1.921 1.00 0.20 O ATOM 317 CB HIS A 78 -0.767 1.299 -2.279 1.00 0.26 C ATOM 318 CG HIS A 78 -0.249 0.104 -2.994 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.167 0.008 -4.361 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.271 -1.042 -2.500 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.395 -1.161 -4.658 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.681 -1.848 -3.560 1.00 0.35 N ATOM 0 H HIS A 78 -1.822 3.227 -1.293 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.704 1.336 -3.233 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.364 2.191 -2.758 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.385 1.285 -1.258 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.482 0.710 -5.031 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.355 -1.292 -1.453 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.593 -1.506 -5.662 1.00 0.49 H new ATOM 330 N LEU A 79 -2.684 0.330 -0.087 1.00 0.18 N ATOM 331 CA LEU A 79 -3.234 -0.677 0.811 1.00 0.21 C ATOM 332 C LEU A 79 -4.719 -0.438 1.047 1.00 0.21 C ATOM 333 O LEU A 79 -5.445 -1.343 1.462 1.00 0.25 O ATOM 334 CB LEU A 79 -2.483 -0.681 2.143 1.00 0.32 C ATOM 335 CG LEU A 79 -1.012 -1.093 2.063 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.431 -1.235 3.459 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.857 -2.392 1.287 1.00 0.48 C ATOM 0 H LEU A 79 -2.125 1.047 0.375 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.111 -1.652 0.339 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.541 0.317 2.577 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -2.996 -1.356 2.828 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.464 -0.314 1.533 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.616 -1.529 3.389 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.507 -0.282 3.983 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -0.985 -1.996 4.008 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.197 -2.666 1.243 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.417 -3.183 1.786 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.240 -2.259 0.275 1.00 0.48 H new ATOM 349 N ARG A 80 -5.160 0.783 0.779 1.00 0.23 N ATOM 350 CA ARG A 80 -6.566 1.141 0.890 1.00 0.29 C ATOM 351 C ARG A 80 -7.397 0.258 -0.030 1.00 0.25 C ATOM 352 O ARG A 80 -8.384 -0.347 0.391 1.00 0.36 O ATOM 353 CB ARG A 80 -6.753 2.612 0.521 1.00 0.40 C ATOM 354 CG ARG A 80 -8.084 3.209 0.941 1.00 0.84 C ATOM 355 CD ARG A 80 -8.168 4.666 0.518 1.00 1.12 C ATOM 356 NE ARG A 80 -9.302 5.363 1.120 1.00 1.84 N ATOM 357 CZ ARG A 80 -9.477 6.680 1.060 1.00 2.49 C ATOM 358 NH1 ARG A 80 -8.627 7.431 0.368 1.00 2.61 N ATOM 359 NH2 ARG A 80 -10.514 7.241 1.668 1.00 3.41 N ATOM 0 H ARG A 80 -4.557 1.549 0.480 1.00 0.23 H new ATOM 0 HA ARG A 80 -6.898 0.989 1.917 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -5.951 3.191 0.977 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.648 2.717 -0.559 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.901 2.645 0.491 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.200 3.130 2.022 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -7.245 5.175 0.796 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.248 4.721 -0.568 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.000 4.808 1.615 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -7.841 6.997 -0.117 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -8.760 8.441 0.321 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -11.178 6.662 2.182 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -10.647 8.251 1.621 1.00 3.41 H new ATOM 373 N ILE A 81 -6.972 0.160 -1.284 1.00 0.21 N ATOM 374 CA ILE A 81 -7.672 -0.668 -2.255 1.00 0.27 C ATOM 375 C ILE A 81 -7.410 -2.153 -1.981 1.00 0.25 C ATOM 376 O ILE A 81 -8.268 -2.997 -2.238 1.00 0.36 O ATOM 377 CB ILE A 81 -7.286 -0.303 -3.714 1.00 0.43 C ATOM 378 CG1 ILE A 81 -8.171 -1.052 -4.712 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.820 -0.586 -3.992 1.00 1.13 C ATOM 380 CD1 ILE A 81 -9.641 -0.731 -4.574 1.00 1.83 C ATOM 0 H ILE A 81 -6.150 0.641 -1.650 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.739 -0.473 -2.144 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.448 0.768 -3.837 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.848 -0.810 -5.725 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -8.027 -2.124 -4.579 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.587 -0.318 -5.023 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -5.201 0.003 -3.315 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.619 -1.646 -3.838 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -10.208 -1.297 -5.313 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -9.980 -0.999 -3.573 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -9.797 0.335 -4.736 1.00 1.83 H new ATOM 392 N HIS A 82 -6.234 -2.463 -1.436 1.00 0.20 N ATOM 393 CA HIS A 82 -5.898 -3.838 -1.059 1.00 0.26 C ATOM 394 C HIS A 82 -6.851 -4.363 0.009 1.00 0.33 C ATOM 395 O HIS A 82 -7.362 -5.477 -0.098 1.00 0.45 O ATOM 396 CB HIS A 82 -4.460 -3.931 -0.534 1.00 0.27 C ATOM 397 CG HIS A 82 -3.434 -4.191 -1.595 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.263 -5.408 -2.224 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.497 -3.365 -2.125 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.243 -5.280 -3.088 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.757 -4.065 -3.068 1.00 0.35 N ATOM 0 H HIS A 82 -5.498 -1.783 -1.245 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.993 -4.448 -1.957 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.211 -3.001 -0.024 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.407 -4.727 0.209 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.812 -6.252 -2.062 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.350 -2.329 -1.856 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.872 -6.076 -3.717 1.00 0.33 H new ATOM 409 N SER A 83 -7.088 -3.549 1.028 1.00 0.37 N ATOM 410 CA SER A 83 -7.911 -3.953 2.159 1.00 0.51 C ATOM 411 C SER A 83 -9.398 -3.823 1.836 1.00 0.53 C ATOM 412 O SER A 83 -10.250 -4.351 2.553 1.00 0.71 O ATOM 413 CB SER A 83 -7.565 -3.102 3.381 1.00 0.68 C ATOM 414 OG SER A 83 -6.160 -3.044 3.575 1.00 1.21 O ATOM 0 H SER A 83 -6.720 -2.600 1.094 1.00 0.37 H new ATOM 0 HA SER A 83 -7.703 -5.001 2.374 1.00 0.51 H new ATOM 0 HB2 SER A 83 -7.960 -2.095 3.252 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.042 -3.520 4.267 1.00 0.68 H new ATOM 0 HG SER A 83 -5.760 -2.457 2.899 1.00 1.21 H new ATOM 420 N GLY A 84 -9.699 -3.120 0.749 1.00 0.61 N ATOM 421 CA GLY A 84 -11.078 -2.922 0.346 1.00 0.81 C ATOM 422 C GLY A 84 -11.776 -1.880 1.192 1.00 1.01 C ATOM 423 O GLY A 84 -12.993 -1.927 1.381 1.00 1.25 O ATOM 0 H GLY A 84 -9.009 -2.683 0.138 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.109 -2.618 -0.700 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.616 -3.867 0.420 1.00 0.81 H new ATOM 427 N GLU A 85 -11.006 -0.929 1.689 1.00 1.10 N ATOM 428 CA GLU A 85 -11.527 0.098 2.557 1.00 1.45 C ATOM 429 C GLU A 85 -11.660 1.399 1.790 1.00 1.94 C ATOM 430 O GLU A 85 -10.946 1.640 0.813 1.00 2.02 O ATOM 431 CB GLU A 85 -10.614 0.293 3.764 1.00 1.69 C ATOM 432 CG GLU A 85 -9.183 0.632 3.394 1.00 2.12 C ATOM 433 CD GLU A 85 -8.351 0.985 4.602 1.00 2.55 C ATOM 434 OE1 GLU A 85 -8.352 2.161 5.012 1.00 3.18 O ATOM 435 OE2 GLU A 85 -7.692 0.078 5.154 1.00 2.80 O ATOM 0 H GLU A 85 -10.007 -0.851 1.500 1.00 1.10 H new ATOM 0 HA GLU A 85 -12.510 -0.210 2.914 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -11.017 1.090 4.389 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -10.620 -0.617 4.364 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -8.732 -0.216 2.879 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -9.179 1.468 2.695 1.00 2.12 H new ATOM 442 N LYS A 86 -12.590 2.213 2.224 1.00 2.53 N ATOM 443 CA LYS A 86 -12.855 3.489 1.588 1.00 3.23 C ATOM 444 C LYS A 86 -12.437 4.637 2.502 1.00 3.64 C ATOM 445 O LYS A 86 -11.244 4.708 2.865 1.00 4.05 O ATOM 446 CB LYS A 86 -14.342 3.581 1.245 1.00 3.84 C ATOM 447 CG LYS A 86 -14.812 2.461 0.328 1.00 4.55 C ATOM 448 CD LYS A 86 -16.326 2.348 0.291 1.00 5.10 C ATOM 449 CE LYS A 86 -16.892 1.964 1.649 1.00 5.53 C ATOM 450 NZ LYS A 86 -18.358 1.724 1.597 1.00 6.25 N ATOM 0 H LYS A 86 -13.187 2.014 3.027 1.00 2.53 H new ATOM 0 HA LYS A 86 -12.273 3.565 0.670 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -14.924 3.557 2.166 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -14.540 4.541 0.768 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -14.438 2.638 -0.680 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -14.387 1.515 0.665 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -16.755 3.298 -0.027 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -16.618 1.603 -0.449 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -16.391 1.066 2.009 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -16.680 2.757 2.367 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -18.701 1.465 2.544 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -18.840 2.589 1.278 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -18.560 0.950 0.932 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.213 -3.837 -3.184 1.00 0.38 ZN