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 70 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 71 THR OG1 : rot -170:sc= -0.0762 USER MOD Set 1.3: A 74 ASN : amide:sc=-0.00136 K(o=-0.078,f=-0.68) USER MOD Set 2.1: A 72 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 76 LYS NZ :NH3+ 160:sc= -0.0537 (180deg=-0.439) USER MOD Single : A 61 LYS NZ :NH3+ 148:sc= 1.28 (180deg=1.02) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -7.1! C(o=-7.1!,f=-1.8!) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 11.335 6.317 3.428 1.00 1.54 N ATOM 2 CA GLY A 58 11.574 4.858 3.321 1.00 1.10 C ATOM 3 C GLY A 58 10.513 4.165 2.510 1.00 0.80 C ATOM 4 O GLY A 58 9.333 4.506 2.617 1.00 0.71 O ATOM 0 HA2 GLY A 58 12.549 4.684 2.865 1.00 1.10 H new ATOM 0 HA3 GLY A 58 11.607 4.423 4.320 1.00 1.10 H new ATOM 8 N PRO A 59 10.894 3.189 1.680 1.00 0.80 N ATOM 9 CA PRO A 59 9.935 2.385 0.940 1.00 0.76 C ATOM 10 C PRO A 59 9.145 1.473 1.874 1.00 0.64 C ATOM 11 O PRO A 59 9.700 0.593 2.531 1.00 0.92 O ATOM 12 CB PRO A 59 10.805 1.566 -0.021 1.00 1.20 C ATOM 13 CG PRO A 59 12.138 2.224 0.001 1.00 1.27 C ATOM 14 CD PRO A 59 12.277 2.809 1.373 1.00 1.04 C ATOM 0 HA PRO A 59 9.192 2.991 0.422 1.00 0.76 H new ATOM 0 HB2 PRO A 59 10.874 0.526 0.299 1.00 1.20 H new ATOM 0 HB3 PRO A 59 10.384 1.562 -1.027 1.00 1.20 H new ATOM 0 HG2 PRO A 59 12.933 1.506 -0.201 1.00 1.27 H new ATOM 0 HG3 PRO A 59 12.206 2.998 -0.764 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.670 2.086 2.088 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.949 3.667 1.385 1.00 1.04 H new ATOM 22 N LEU A 60 7.851 1.696 1.905 1.00 0.38 N ATOM 23 CA LEU A 60 6.949 0.971 2.783 1.00 0.29 C ATOM 24 C LEU A 60 6.543 -0.355 2.170 1.00 0.31 C ATOM 25 O LEU A 60 6.125 -0.410 1.019 1.00 0.52 O ATOM 26 CB LEU A 60 5.713 1.817 3.086 1.00 0.29 C ATOM 27 CG LEU A 60 5.992 3.150 3.783 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.692 3.883 4.054 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.761 2.928 5.077 1.00 0.51 C ATOM 0 H LEU A 60 7.387 2.390 1.319 1.00 0.38 H new ATOM 0 HA LEU A 60 7.474 0.766 3.716 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.191 2.017 2.150 1.00 0.29 H new ATOM 0 HB3 LEU A 60 5.037 1.233 3.710 1.00 0.29 H new ATOM 0 HG LEU A 60 6.606 3.764 3.124 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.905 4.830 4.550 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.179 4.075 3.112 1.00 0.50 H new ATOM 0 HD13 LEU A 60 4.057 3.272 4.695 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.950 3.888 5.557 1.00 0.51 H new ATOM 0 HD22 LEU A 60 6.175 2.297 5.745 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.710 2.440 4.857 1.00 0.51 H new ATOM 41 N LYS A 61 6.639 -1.407 2.960 1.00 0.26 N ATOM 42 CA LYS A 61 6.470 -2.760 2.462 1.00 0.29 C ATOM 43 C LYS A 61 4.998 -3.144 2.347 1.00 0.27 C ATOM 44 O LYS A 61 4.256 -3.111 3.330 1.00 0.38 O ATOM 45 CB LYS A 61 7.184 -3.737 3.398 1.00 0.46 C ATOM 46 CG LYS A 61 7.114 -5.192 2.960 1.00 0.83 C ATOM 47 CD LYS A 61 8.033 -5.475 1.781 1.00 1.03 C ATOM 48 CE LYS A 61 8.079 -6.961 1.470 1.00 1.48 C ATOM 49 NZ LYS A 61 9.177 -7.309 0.527 1.00 1.99 N ATOM 0 H LYS A 61 6.835 -1.350 3.959 1.00 0.26 H new ATOM 0 HA LYS A 61 6.904 -2.807 1.463 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.231 -3.445 3.479 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.751 -3.649 4.394 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.387 -5.836 3.796 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.088 -5.440 2.688 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.685 -4.927 0.905 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.038 -5.115 2.004 1.00 1.03 H new ATOM 0 HE2 LYS A 61 8.209 -7.520 2.397 1.00 1.48 H new ATOM 0 HE3 LYS A 61 7.125 -7.270 1.043 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 9.529 -8.264 0.741 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 8.818 -7.283 -0.449 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 9.952 -6.623 0.629 1.00 1.99 H new ATOM 63 N CYS A 62 4.585 -3.515 1.142 1.00 0.23 N ATOM 64 CA CYS A 62 3.294 -4.118 0.942 1.00 0.24 C ATOM 65 C CYS A 62 3.474 -5.613 1.040 1.00 0.27 C ATOM 66 O CYS A 62 3.876 -6.234 0.073 1.00 0.33 O ATOM 67 CB CYS A 62 2.708 -3.774 -0.437 1.00 0.26 C ATOM 68 SG CYS A 62 1.134 -4.629 -0.737 1.00 0.46 S ATOM 0 H CYS A 62 5.136 -3.404 0.291 1.00 0.23 H new ATOM 0 HA CYS A 62 2.603 -3.740 1.696 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.555 -2.697 -0.508 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.423 -4.047 -1.213 1.00 0.26 H new ATOM 73 N ARG A 63 3.208 -6.188 2.203 1.00 0.46 N ATOM 74 CA ARG A 63 3.410 -7.622 2.402 1.00 0.55 C ATOM 75 C ARG A 63 2.602 -8.433 1.392 1.00 0.45 C ATOM 76 O ARG A 63 3.013 -9.513 0.971 1.00 0.52 O ATOM 77 CB ARG A 63 3.011 -8.033 3.817 1.00 0.77 C ATOM 78 CG ARG A 63 3.769 -7.307 4.911 1.00 1.41 C ATOM 79 CD ARG A 63 3.290 -7.751 6.282 1.00 1.67 C ATOM 80 NE ARG A 63 3.862 -6.948 7.355 1.00 2.32 N ATOM 81 CZ ARG A 63 3.137 -6.184 8.170 1.00 2.91 C ATOM 82 NH1 ARG A 63 1.834 -6.038 7.955 1.00 3.00 N ATOM 83 NH2 ARG A 63 3.712 -5.551 9.183 1.00 3.86 N ATOM 0 H ARG A 63 2.854 -5.691 3.020 1.00 0.46 H new ATOM 0 HA ARG A 63 4.470 -7.828 2.255 1.00 0.55 H new ATOM 0 HB2 ARG A 63 1.944 -7.853 3.949 1.00 0.77 H new ATOM 0 HB3 ARG A 63 3.170 -9.105 3.930 1.00 0.77 H new ATOM 0 HG2 ARG A 63 4.837 -7.503 4.812 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.631 -6.231 4.803 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.203 -7.686 6.323 1.00 1.67 H new ATOM 0 HD3 ARG A 63 3.553 -8.798 6.435 1.00 1.67 H new ATOM 0 HE ARG A 63 4.873 -6.972 7.489 1.00 2.32 H new ATOM 0 HH11 ARG A 63 1.391 -6.511 7.167 1.00 3.00 H new ATOM 0 HH12 ARG A 63 1.277 -5.453 8.578 1.00 3.00 H new ATOM 0 HH21 ARG A 63 4.715 -5.648 9.342 1.00 3.86 H new ATOM 0 HH22 ARG A 63 3.151 -4.967 9.804 1.00 3.86 H new ATOM 97 N GLU A 64 1.463 -7.883 0.992 1.00 0.38 N ATOM 98 CA GLU A 64 0.547 -8.568 0.090 1.00 0.35 C ATOM 99 C GLU A 64 1.146 -8.685 -1.316 1.00 0.30 C ATOM 100 O GLU A 64 0.950 -9.687 -2.003 1.00 0.40 O ATOM 101 CB GLU A 64 -0.784 -7.817 0.030 1.00 0.43 C ATOM 102 CG GLU A 64 -1.264 -7.303 1.383 1.00 0.62 C ATOM 103 CD GLU A 64 -1.385 -8.391 2.431 1.00 1.39 C ATOM 104 OE1 GLU A 64 -2.438 -9.059 2.485 1.00 1.91 O ATOM 105 OE2 GLU A 64 -0.422 -8.594 3.196 1.00 2.18 O ATOM 0 H GLU A 64 1.150 -6.956 1.281 1.00 0.38 H new ATOM 0 HA GLU A 64 0.377 -9.574 0.473 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.684 -6.974 -0.653 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.544 -8.477 -0.388 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -0.572 -6.540 1.740 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.233 -6.820 1.257 1.00 0.62 H new ATOM 112 N CYS A 65 1.863 -7.648 -1.748 1.00 0.22 N ATOM 113 CA CYS A 65 2.530 -7.672 -3.046 1.00 0.23 C ATOM 114 C CYS A 65 3.976 -8.124 -2.913 1.00 0.24 C ATOM 115 O CYS A 65 4.485 -8.905 -3.717 1.00 0.32 O ATOM 116 CB CYS A 65 2.518 -6.277 -3.652 1.00 0.22 C ATOM 117 SG CYS A 65 0.926 -5.726 -4.240 1.00 0.32 S ATOM 0 H CYS A 65 1.996 -6.785 -1.220 1.00 0.22 H new ATOM 0 HA CYS A 65 1.994 -8.374 -3.684 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.878 -5.569 -2.905 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.224 -6.251 -4.482 1.00 0.22 H new ATOM 122 N GLY A 66 4.624 -7.614 -1.886 1.00 0.22 N ATOM 123 CA GLY A 66 6.017 -7.911 -1.662 1.00 0.30 C ATOM 124 C GLY A 66 6.897 -6.741 -2.043 1.00 0.30 C ATOM 125 O GLY A 66 8.121 -6.814 -1.953 1.00 0.40 O ATOM 0 H GLY A 66 4.205 -6.992 -1.195 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.174 -8.160 -0.612 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.302 -8.788 -2.244 1.00 0.30 H new ATOM 129 N LYS A 67 6.263 -5.646 -2.447 1.00 0.26 N ATOM 130 CA LYS A 67 6.973 -4.480 -2.908 1.00 0.29 C ATOM 131 C LYS A 67 6.867 -3.365 -1.881 1.00 0.31 C ATOM 132 O LYS A 67 6.264 -3.535 -0.828 1.00 0.65 O ATOM 133 CB LYS A 67 6.441 -4.044 -4.271 1.00 0.42 C ATOM 134 CG LYS A 67 4.978 -3.654 -4.272 1.00 0.58 C ATOM 135 CD LYS A 67 4.343 -3.985 -5.606 1.00 0.70 C ATOM 136 CE LYS A 67 3.048 -3.232 -5.806 1.00 0.89 C ATOM 137 NZ LYS A 67 2.411 -3.563 -7.107 1.00 1.28 N ATOM 0 H LYS A 67 5.248 -5.551 -2.461 1.00 0.26 H new ATOM 0 HA LYS A 67 8.029 -4.723 -3.027 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.031 -3.198 -4.625 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.589 -4.856 -4.983 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.455 -4.179 -3.473 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.880 -2.587 -4.070 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.036 -3.739 -6.411 1.00 0.70 H new ATOM 0 HD3 LYS A 67 4.154 -5.057 -5.664 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.361 -3.470 -4.994 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.240 -2.160 -5.758 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 1.526 -3.026 -7.207 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 3.056 -3.313 -7.883 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 2.204 -4.582 -7.143 1.00 1.28 H new ATOM 151 N GLN A 68 7.446 -2.236 -2.206 1.00 0.34 N ATOM 152 CA GLN A 68 7.649 -1.147 -1.253 1.00 0.33 C ATOM 153 C GLN A 68 7.421 0.216 -1.908 1.00 0.35 C ATOM 154 O GLN A 68 7.696 0.398 -3.093 1.00 0.45 O ATOM 155 CB GLN A 68 9.062 -1.230 -0.667 1.00 0.48 C ATOM 156 CG GLN A 68 9.271 -2.437 0.237 1.00 1.24 C ATOM 157 CD GLN A 68 10.688 -2.560 0.769 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.166 -3.660 1.030 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.361 -1.439 0.951 1.00 1.50 N ATOM 0 H GLN A 68 7.796 -2.035 -3.143 1.00 0.34 H new ATOM 0 HA GLN A 68 6.919 -1.253 -0.450 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.784 -1.267 -1.483 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.267 -0.321 -0.101 1.00 0.48 H new ATOM 0 HG2 GLN A 68 8.580 -2.375 1.078 1.00 1.24 H new ATOM 0 HG3 GLN A 68 9.019 -3.342 -0.316 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.931 -0.543 0.723 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.311 -1.469 1.320 1.00 1.50 H new ATOM 168 N PHE A 69 6.918 1.170 -1.129 1.00 0.33 N ATOM 169 CA PHE A 69 6.575 2.494 -1.651 1.00 0.39 C ATOM 170 C PHE A 69 7.242 3.597 -0.840 1.00 0.49 C ATOM 171 O PHE A 69 7.074 3.668 0.372 1.00 0.87 O ATOM 172 CB PHE A 69 5.060 2.689 -1.633 1.00 0.41 C ATOM 173 CG PHE A 69 4.343 1.900 -2.689 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.118 0.543 -2.533 1.00 0.41 C ATOM 175 CD2 PHE A 69 3.895 2.521 -3.842 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.461 -0.179 -3.505 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.237 1.803 -4.818 1.00 0.59 C ATOM 178 CZ PHE A 69 3.019 0.453 -4.650 1.00 0.55 C ATOM 0 H PHE A 69 6.738 1.053 -0.132 1.00 0.33 H new ATOM 0 HA PHE A 69 6.939 2.554 -2.677 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.676 2.403 -0.654 1.00 0.41 H new ATOM 0 HB3 PHE A 69 4.836 3.747 -1.766 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.462 0.044 -1.639 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.063 3.579 -3.979 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.292 -1.237 -3.372 1.00 0.49 H new ATOM 0 HE2 PHE A 69 2.893 2.299 -5.714 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.503 -0.110 -5.413 1.00 0.55 H new ATOM 188 N THR A 70 7.985 4.460 -1.519 1.00 0.41 N ATOM 189 CA THR A 70 8.735 5.526 -0.860 1.00 0.50 C ATOM 190 C THR A 70 7.812 6.582 -0.257 1.00 0.38 C ATOM 191 O THR A 70 8.202 7.315 0.653 1.00 0.51 O ATOM 192 CB THR A 70 9.698 6.205 -1.848 1.00 0.73 C ATOM 193 OG1 THR A 70 8.972 6.658 -3.000 1.00 1.77 O ATOM 194 CG2 THR A 70 10.789 5.241 -2.278 1.00 1.10 C ATOM 0 H THR A 70 8.086 4.444 -2.534 1.00 0.41 H new ATOM 0 HA THR A 70 9.302 5.061 -0.054 1.00 0.50 H new ATOM 0 HB THR A 70 10.161 7.057 -1.351 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.589 7.091 -3.626 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.460 5.740 -2.977 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.352 4.915 -1.403 1.00 1.10 H new ATOM 0 HG23 THR A 70 10.339 4.375 -2.763 1.00 1.10 H new ATOM 202 N THR A 71 6.594 6.659 -0.770 1.00 0.35 N ATOM 203 CA THR A 71 5.616 7.611 -0.272 1.00 0.26 C ATOM 204 C THR A 71 4.606 6.918 0.640 1.00 0.20 C ATOM 205 O THR A 71 4.022 5.891 0.284 1.00 0.21 O ATOM 206 CB THR A 71 4.886 8.302 -1.440 1.00 0.36 C ATOM 207 OG1 THR A 71 5.226 7.653 -2.676 1.00 0.90 O ATOM 208 CG2 THR A 71 5.264 9.773 -1.515 1.00 0.85 C ATOM 0 H THR A 71 6.259 6.071 -1.533 1.00 0.35 H new ATOM 0 HA THR A 71 6.146 8.369 0.305 1.00 0.26 H new ATOM 0 HB THR A 71 3.812 8.227 -1.270 1.00 0.36 H new ATOM 0 HG1 THR A 71 4.891 8.185 -3.428 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.738 10.242 -2.346 1.00 0.85 H new ATOM 0 HG22 THR A 71 4.986 10.268 -0.584 1.00 0.85 H new ATOM 0 HG23 THR A 71 6.339 9.865 -1.668 1.00 0.85 H new ATOM 216 N SER A 72 4.416 7.499 1.824 1.00 0.22 N ATOM 217 CA SER A 72 3.539 6.939 2.843 1.00 0.29 C ATOM 218 C SER A 72 2.091 6.949 2.382 1.00 0.27 C ATOM 219 O SER A 72 1.370 5.963 2.561 1.00 0.31 O ATOM 220 CB SER A 72 3.682 7.724 4.151 1.00 0.40 C ATOM 221 OG SER A 72 2.789 7.246 5.146 1.00 1.42 O ATOM 0 H SER A 72 4.867 8.371 2.101 1.00 0.22 H new ATOM 0 HA SER A 72 3.834 5.904 3.014 1.00 0.29 H new ATOM 0 HB2 SER A 72 4.707 7.646 4.513 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.489 8.781 3.965 1.00 0.40 H new ATOM 0 HG SER A 72 2.906 7.766 5.968 1.00 1.42 H new ATOM 227 N GLY A 73 1.670 8.059 1.785 1.00 0.27 N ATOM 228 CA GLY A 73 0.313 8.168 1.288 1.00 0.32 C ATOM 229 C GLY A 73 0.071 7.265 0.104 1.00 0.28 C ATOM 230 O GLY A 73 -1.026 6.737 -0.066 1.00 0.32 O ATOM 0 H GLY A 73 2.247 8.887 1.637 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.386 7.916 2.085 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.113 9.201 1.003 1.00 0.32 H new ATOM 234 N ASN A 74 1.105 7.076 -0.704 1.00 0.25 N ATOM 235 CA ASN A 74 1.037 6.167 -1.838 1.00 0.26 C ATOM 236 C ASN A 74 0.672 4.776 -1.347 1.00 0.21 C ATOM 237 O ASN A 74 -0.206 4.119 -1.900 1.00 0.24 O ATOM 238 CB ASN A 74 2.382 6.125 -2.569 1.00 0.33 C ATOM 239 CG ASN A 74 2.260 5.657 -4.007 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.359 4.897 -4.361 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.164 6.120 -4.852 1.00 1.45 N ATOM 0 H ASN A 74 2.005 7.543 -0.594 1.00 0.25 H new ATOM 0 HA ASN A 74 0.276 6.521 -2.533 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.829 7.119 -2.553 1.00 0.33 H new ATOM 0 HB3 ASN A 74 3.060 5.461 -2.033 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.130 5.849 -5.835 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.896 6.748 -4.522 1.00 1.45 H new ATOM 248 N LEU A 75 1.328 4.354 -0.270 1.00 0.18 N ATOM 249 CA LEU A 75 1.076 3.050 0.327 1.00 0.18 C ATOM 250 C LEU A 75 -0.293 3.034 1.016 1.00 0.16 C ATOM 251 O LEU A 75 -0.956 2.001 1.064 1.00 0.19 O ATOM 252 CB LEU A 75 2.197 2.706 1.321 1.00 0.22 C ATOM 253 CG LEU A 75 2.419 1.215 1.617 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.478 0.726 2.701 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.245 0.385 0.358 1.00 0.36 C ATOM 0 H LEU A 75 2.043 4.902 0.209 1.00 0.18 H new ATOM 0 HA LEU A 75 1.066 2.294 -0.458 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.130 3.120 0.939 1.00 0.22 H new ATOM 0 HB3 LEU A 75 1.985 3.213 2.263 1.00 0.22 H new ATOM 0 HG LEU A 75 3.442 1.097 1.974 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.658 -0.332 2.889 1.00 0.38 H new ATOM 0 HD12 LEU A 75 1.652 1.292 3.616 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.446 0.867 2.378 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.407 -0.667 0.591 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.235 0.520 -0.030 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.968 0.706 -0.392 1.00 0.36 H new ATOM 267 N LYS A 76 -0.722 4.185 1.539 1.00 0.16 N ATOM 268 CA LYS A 76 -2.044 4.293 2.158 1.00 0.21 C ATOM 269 C LYS A 76 -3.129 4.080 1.110 1.00 0.18 C ATOM 270 O LYS A 76 -4.034 3.263 1.293 1.00 0.19 O ATOM 271 CB LYS A 76 -2.236 5.659 2.841 1.00 0.32 C ATOM 272 CG LYS A 76 -1.318 5.920 4.032 1.00 1.06 C ATOM 273 CD LYS A 76 -1.517 4.903 5.149 1.00 0.95 C ATOM 274 CE LYS A 76 -0.585 3.707 5.007 1.00 1.26 C ATOM 275 NZ LYS A 76 0.843 4.101 5.130 1.00 1.93 N ATOM 0 H LYS A 76 -0.178 5.048 1.546 1.00 0.16 H new ATOM 0 HA LYS A 76 -2.120 3.520 2.923 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -2.078 6.444 2.101 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -3.271 5.739 3.175 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.280 5.894 3.700 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.504 6.922 4.419 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.345 5.384 6.112 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.551 4.559 5.145 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -0.825 2.967 5.771 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -0.749 3.232 4.040 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 1.415 3.265 5.367 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 1.172 4.501 4.228 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 0.943 4.813 5.881 1.00 1.93 H new ATOM 289 N ARG A 77 -3.022 4.809 0.003 1.00 0.19 N ATOM 290 CA ARG A 77 -3.933 4.625 -1.127 1.00 0.22 C ATOM 291 C ARG A 77 -3.836 3.193 -1.632 1.00 0.19 C ATOM 292 O ARG A 77 -4.834 2.563 -1.987 1.00 0.23 O ATOM 293 CB ARG A 77 -3.579 5.571 -2.277 1.00 0.30 C ATOM 294 CG ARG A 77 -3.527 7.042 -1.901 1.00 1.10 C ATOM 295 CD ARG A 77 -3.050 7.875 -3.078 1.00 1.76 C ATOM 296 NE ARG A 77 -2.850 9.281 -2.734 1.00 2.34 N ATOM 297 CZ ARG A 77 -1.926 10.058 -3.304 1.00 3.09 C ATOM 298 NH1 ARG A 77 -1.072 9.544 -4.186 1.00 3.40 N ATOM 299 NH2 ARG A 77 -1.843 11.342 -2.983 1.00 3.92 N ATOM 0 H ARG A 77 -2.316 5.532 -0.138 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.945 4.843 -0.784 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -2.610 5.280 -2.683 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -4.311 5.440 -3.074 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.515 7.378 -1.587 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -2.857 7.183 -1.053 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -2.114 7.461 -3.454 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -3.778 7.804 -3.886 1.00 1.76 H new ATOM 0 HE ARG A 77 -3.450 9.692 -2.018 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -1.123 8.554 -4.428 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -0.367 10.140 -4.620 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -2.486 11.739 -2.298 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -1.136 11.932 -3.421 1.00 3.92 H new ATOM 313 N HIS A 78 -2.611 2.693 -1.640 1.00 0.17 N ATOM 314 CA HIS A 78 -2.299 1.364 -2.130 1.00 0.21 C ATOM 315 C HIS A 78 -2.984 0.284 -1.292 1.00 0.17 C ATOM 316 O HIS A 78 -3.428 -0.733 -1.818 1.00 0.20 O ATOM 317 CB HIS A 78 -0.777 1.183 -2.123 1.00 0.26 C ATOM 318 CG HIS A 78 -0.296 -0.077 -2.756 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.166 -0.244 -4.112 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.129 -1.233 -2.190 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.324 -1.463 -4.332 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.524 -2.114 -3.195 1.00 0.35 N ATOM 0 H HIS A 78 -1.797 3.206 -1.302 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.676 1.259 -3.147 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.322 2.029 -2.638 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.426 1.212 -1.091 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.403 0.445 -4.826 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.157 -1.438 -1.130 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.532 -1.869 -5.311 1.00 0.49 H new ATOM 330 N LEU A 79 -3.073 0.501 0.010 1.00 0.18 N ATOM 331 CA LEU A 79 -3.729 -0.460 0.887 1.00 0.21 C ATOM 332 C LEU A 79 -5.234 -0.221 0.941 1.00 0.21 C ATOM 333 O LEU A 79 -6.004 -1.136 1.234 1.00 0.25 O ATOM 334 CB LEU A 79 -3.120 -0.419 2.286 1.00 0.32 C ATOM 335 CG LEU A 79 -1.665 -0.885 2.370 1.00 0.37 C ATOM 336 CD1 LEU A 79 -1.234 -0.991 3.822 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.478 -2.219 1.658 1.00 0.48 C ATOM 0 H LEU A 79 -2.703 1.326 0.482 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.566 -1.455 0.474 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -3.182 0.602 2.663 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.724 -1.040 2.947 1.00 0.32 H new ATOM 0 HG LEU A 79 -1.038 -0.147 1.870 1.00 0.37 H new ATOM 0 HD11 LEU A 79 -0.197 -1.323 3.870 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -1.325 -0.016 4.301 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.870 -1.710 4.339 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.435 -2.528 1.732 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -2.114 -2.972 2.123 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.751 -2.112 0.608 1.00 0.48 H new ATOM 349 N ARG A 80 -5.650 1.005 0.647 1.00 0.23 N ATOM 350 CA ARG A 80 -7.072 1.326 0.531 1.00 0.29 C ATOM 351 C ARG A 80 -7.712 0.466 -0.553 1.00 0.25 C ATOM 352 O ARG A 80 -8.833 -0.002 -0.401 1.00 0.36 O ATOM 353 CB ARG A 80 -7.270 2.813 0.205 1.00 0.40 C ATOM 354 CG ARG A 80 -8.729 3.197 0.001 1.00 0.84 C ATOM 355 CD ARG A 80 -8.904 4.691 -0.236 1.00 1.12 C ATOM 356 NE ARG A 80 -8.247 5.145 -1.462 1.00 1.84 N ATOM 357 CZ ARG A 80 -8.449 6.343 -2.014 1.00 2.49 C ATOM 358 NH1 ARG A 80 -9.327 7.187 -1.483 1.00 2.61 N ATOM 359 NH2 ARG A 80 -7.790 6.691 -3.113 1.00 3.41 N ATOM 0 H ARG A 80 -5.025 1.795 0.484 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.552 1.116 1.487 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.853 3.413 1.014 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.708 3.058 -0.696 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.132 2.647 -0.849 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -9.307 2.900 0.876 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -9.967 4.925 -0.290 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.499 5.240 0.614 1.00 1.12 H new ATOM 0 HE ARG A 80 -7.596 4.508 -1.922 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.851 6.921 -0.649 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -9.477 8.101 -1.909 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -7.127 6.042 -3.537 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -7.946 7.607 -3.533 1.00 3.41 H new ATOM 373 N ILE A 81 -6.991 0.241 -1.641 1.00 0.21 N ATOM 374 CA ILE A 81 -7.508 -0.586 -2.720 1.00 0.27 C ATOM 375 C ILE A 81 -7.299 -2.072 -2.407 1.00 0.25 C ATOM 376 O ILE A 81 -8.052 -2.925 -2.875 1.00 0.36 O ATOM 377 CB ILE A 81 -6.879 -0.214 -4.089 1.00 0.43 C ATOM 378 CG1 ILE A 81 -7.586 -0.960 -5.224 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.388 -0.507 -4.108 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.111 -0.559 -6.604 1.00 1.83 C ATOM 0 H ILE A 81 -6.055 0.615 -1.799 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.578 -0.394 -2.796 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.012 0.857 -4.239 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.433 -2.031 -5.094 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -8.659 -0.780 -5.152 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -4.976 -0.236 -5.080 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -4.893 0.074 -3.330 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.224 -1.569 -3.928 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -7.656 -1.129 -7.356 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -7.289 0.506 -6.755 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.045 -0.765 -6.696 1.00 1.83 H new ATOM 392 N HIS A 82 -6.287 -2.378 -1.591 1.00 0.20 N ATOM 393 CA HIS A 82 -6.053 -3.754 -1.153 1.00 0.26 C ATOM 394 C HIS A 82 -7.191 -4.241 -0.264 1.00 0.33 C ATOM 395 O HIS A 82 -7.717 -5.338 -0.457 1.00 0.45 O ATOM 396 CB HIS A 82 -4.721 -3.888 -0.403 1.00 0.27 C ATOM 397 CG HIS A 82 -3.576 -4.293 -1.281 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.392 -5.577 -1.766 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.558 -3.554 -1.786 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.289 -5.566 -2.533 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.774 -4.369 -2.580 1.00 0.35 N ATOM 0 H HIS A 82 -5.622 -1.697 -1.224 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.008 -4.373 -2.049 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.484 -2.936 0.073 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.835 -4.623 0.394 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.986 -6.384 -1.576 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.388 -2.504 -1.599 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.885 -6.429 -3.041 1.00 0.33 H new ATOM 409 N SER A 83 -7.573 -3.422 0.698 1.00 0.37 N ATOM 410 CA SER A 83 -8.634 -3.780 1.622 1.00 0.51 C ATOM 411 C SER A 83 -10.003 -3.404 1.055 1.00 0.53 C ATOM 412 O SER A 83 -11.034 -3.836 1.561 1.00 0.71 O ATOM 413 CB SER A 83 -8.407 -3.087 2.969 1.00 0.68 C ATOM 414 OG SER A 83 -7.128 -3.411 3.497 1.00 1.21 O ATOM 0 H SER A 83 -7.164 -2.502 0.860 1.00 0.37 H new ATOM 0 HA SER A 83 -8.615 -4.860 1.768 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.491 -2.007 2.846 1.00 0.68 H new ATOM 0 HB3 SER A 83 -9.183 -3.389 3.673 1.00 0.68 H new ATOM 0 HG SER A 83 -7.004 -2.956 4.356 1.00 1.21 H new ATOM 420 N GLY A 84 -10.004 -2.599 -0.003 1.00 0.61 N ATOM 421 CA GLY A 84 -11.250 -2.149 -0.600 1.00 0.81 C ATOM 422 C GLY A 84 -11.759 -0.878 0.053 1.00 1.01 C ATOM 423 O GLY A 84 -12.704 -0.249 -0.426 1.00 1.25 O ATOM 0 H GLY A 84 -9.162 -2.249 -0.459 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.101 -1.976 -1.666 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -12.002 -2.932 -0.506 1.00 0.81 H new ATOM 427 N GLU A 85 -11.122 -0.506 1.153 1.00 1.10 N ATOM 428 CA GLU A 85 -11.481 0.677 1.899 1.00 1.45 C ATOM 429 C GLU A 85 -10.261 1.250 2.605 1.00 1.94 C ATOM 430 O GLU A 85 -9.218 0.598 2.697 1.00 2.02 O ATOM 431 CB GLU A 85 -12.532 0.330 2.936 1.00 1.69 C ATOM 432 CG GLU A 85 -13.799 1.147 2.810 1.00 2.12 C ATOM 433 CD GLU A 85 -13.596 2.605 3.166 1.00 2.55 C ATOM 434 OE1 GLU A 85 -13.194 3.388 2.281 1.00 3.18 O ATOM 435 OE2 GLU A 85 -13.839 2.980 4.334 1.00 2.80 O ATOM 0 H GLU A 85 -10.338 -1.023 1.550 1.00 1.10 H new ATOM 0 HA GLU A 85 -11.875 1.418 1.203 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -12.781 -0.728 2.849 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -12.112 0.478 3.931 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -14.171 1.076 1.788 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -14.565 0.723 3.459 1.00 2.12 H new ATOM 442 N LYS A 86 -10.406 2.465 3.101 1.00 2.53 N ATOM 443 CA LYS A 86 -9.387 3.086 3.932 1.00 3.23 C ATOM 444 C LYS A 86 -9.558 2.617 5.374 1.00 3.64 C ATOM 445 O LYS A 86 -8.821 1.708 5.793 1.00 4.05 O ATOM 446 CB LYS A 86 -9.488 4.611 3.853 1.00 3.84 C ATOM 447 CG LYS A 86 -8.545 5.340 4.796 1.00 4.55 C ATOM 448 CD LYS A 86 -8.801 6.834 4.782 1.00 5.10 C ATOM 449 CE LYS A 86 -7.967 7.555 5.825 1.00 5.53 C ATOM 450 NZ LYS A 86 -8.203 9.022 5.802 1.00 6.25 N ATOM 0 H LYS A 86 -11.228 3.048 2.941 1.00 2.53 H new ATOM 0 HA LYS A 86 -8.401 2.792 3.571 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -9.280 4.927 2.831 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -10.512 4.910 4.076 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -8.671 4.956 5.808 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -7.513 5.143 4.506 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -8.573 7.233 3.794 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -9.858 7.024 4.966 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -8.205 7.164 6.814 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -6.910 7.354 5.648 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -7.616 9.480 6.528 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -7.952 9.399 4.866 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -9.206 9.215 5.996 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.187 -4.118 -2.778 1.00 0.38 ZN