USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 62 CYS SG : rot -144:sc= 0.57 USER MOD Set 1.2: A 65 CYS SG : rot -140:sc= -0.19 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -0.0533 K(o=-0.037,f=-1) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.364 K(o=-0.037,f=-1) USER MOD Single : A 61 LYS NZ :NH3+ -136:sc= -0.142 (180deg=-0.625) USER MOD Single : A 67 LYS NZ :NH3+ -141:sc= -0.235 (180deg=-1.01) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 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= -0.194 K(o=-0.19,f=-1.7!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 74:sc= 0.623 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.716 1.903 2.288 1.00 0.38 N ATOM 23 CA LEU A 60 6.597 1.180 2.863 1.00 0.29 C ATOM 24 C LEU A 60 6.318 -0.098 2.105 1.00 0.31 C ATOM 25 O LEU A 60 6.090 -0.085 0.902 1.00 0.52 O ATOM 26 CB LEU A 60 5.345 2.052 2.916 1.00 0.29 C ATOM 27 CG LEU A 60 5.387 3.194 3.931 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.088 3.976 3.894 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.645 2.654 5.331 1.00 0.51 C ATOM 0 HA LEU A 60 6.873 0.915 3.884 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.174 2.474 1.926 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.489 1.417 3.144 1.00 0.29 H new ATOM 0 HG LEU A 60 6.205 3.865 3.667 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.130 4.787 4.621 1.00 0.50 H new ATOM 0 HD12 LEU A 60 3.941 4.391 2.897 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.257 3.313 4.137 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.672 3.481 6.041 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.848 1.964 5.608 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.601 2.130 5.348 1.00 0.51 H new ATOM 41 N LYS A 61 6.332 -1.198 2.831 1.00 0.26 N ATOM 42 CA LYS A 61 6.194 -2.512 2.239 1.00 0.29 C ATOM 43 C LYS A 61 4.728 -2.835 1.990 1.00 0.27 C ATOM 44 O LYS A 61 3.890 -2.693 2.882 1.00 0.38 O ATOM 45 CB LYS A 61 6.803 -3.556 3.179 1.00 0.46 C ATOM 46 CG LYS A 61 7.341 -4.791 2.478 1.00 0.83 C ATOM 47 CD LYS A 61 8.566 -4.458 1.645 1.00 1.03 C ATOM 48 CE LYS A 61 9.276 -5.711 1.165 1.00 1.48 C ATOM 49 NZ LYS A 61 9.712 -6.566 2.298 1.00 1.99 N ATOM 0 H LYS A 61 6.439 -1.206 3.845 1.00 0.26 H new ATOM 0 HA LYS A 61 6.717 -2.527 1.283 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.612 -3.092 3.743 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.046 -3.863 3.901 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.596 -5.550 3.217 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.567 -5.216 1.838 1.00 0.83 H new ATOM 0 HD2 LYS A 61 8.269 -3.856 0.786 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.254 -3.853 2.236 1.00 1.03 H new ATOM 0 HE2 LYS A 61 8.610 -6.280 0.516 1.00 1.48 H new ATOM 0 HE3 LYS A 61 10.143 -5.431 0.566 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.682 -6.900 2.127 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.686 -6.014 3.179 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 9.074 -7.383 2.382 1.00 1.99 H new ATOM 63 N CYS A 62 4.415 -3.263 0.778 1.00 0.23 N ATOM 64 CA CYS A 62 3.091 -3.741 0.479 1.00 0.24 C ATOM 65 C CYS A 62 3.030 -5.212 0.834 1.00 0.27 C ATOM 66 O CYS A 62 3.442 -6.048 0.043 1.00 0.33 O ATOM 67 CB CYS A 62 2.716 -3.559 -1.003 1.00 0.26 C ATOM 68 SG CYS A 62 1.012 -4.104 -1.309 1.00 0.46 S ATOM 0 H CYS A 62 5.064 -3.286 -0.008 1.00 0.23 H new ATOM 0 HA CYS A 62 2.378 -3.158 1.062 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.823 -2.511 -1.284 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.403 -4.129 -1.629 1.00 0.26 H new ATOM 0 HG CYS A 62 0.936 -4.650 -2.486 1.00 0.46 H new ATOM 73 N ARG A 63 2.522 -5.526 2.018 1.00 0.46 N ATOM 74 CA ARG A 63 2.510 -6.905 2.506 1.00 0.55 C ATOM 75 C ARG A 63 1.730 -7.826 1.568 1.00 0.45 C ATOM 76 O ARG A 63 1.963 -9.035 1.536 1.00 0.52 O ATOM 77 CB ARG A 63 1.915 -6.976 3.915 1.00 0.77 C ATOM 78 CG ARG A 63 2.679 -6.163 4.949 1.00 1.41 C ATOM 79 CD ARG A 63 2.236 -6.508 6.360 1.00 1.67 C ATOM 80 NE ARG A 63 2.523 -7.904 6.689 1.00 2.32 N ATOM 81 CZ ARG A 63 2.613 -8.383 7.927 1.00 2.91 C ATOM 82 NH1 ARG A 63 2.387 -7.595 8.974 1.00 3.00 N ATOM 83 NH2 ARG A 63 2.917 -9.661 8.113 1.00 3.86 N ATOM 0 H ARG A 63 2.112 -4.848 2.660 1.00 0.46 H new ATOM 0 HA ARG A 63 3.545 -7.246 2.537 1.00 0.55 H new ATOM 0 HB2 ARG A 63 0.884 -6.625 3.881 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.887 -8.018 4.235 1.00 0.77 H new ATOM 0 HG2 ARG A 63 3.748 -6.351 4.845 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.523 -5.100 4.766 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.742 -5.855 7.071 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.167 -6.322 6.462 1.00 1.67 H new ATOM 0 HE ARG A 63 2.664 -8.555 5.916 1.00 2.32 H new ATOM 0 HH11 ARG A 63 2.142 -6.615 8.831 1.00 3.00 H new ATOM 0 HH12 ARG A 63 2.458 -7.971 9.920 1.00 3.00 H new ATOM 0 HH21 ARG A 63 3.080 -10.269 7.310 1.00 3.86 H new ATOM 0 HH22 ARG A 63 2.988 -10.036 9.059 1.00 3.86 H new ATOM 97 N GLU A 64 0.818 -7.251 0.797 1.00 0.38 N ATOM 98 CA GLU A 64 -0.010 -8.030 -0.112 1.00 0.35 C ATOM 99 C GLU A 64 0.703 -8.278 -1.445 1.00 0.30 C ATOM 100 O GLU A 64 0.356 -9.200 -2.178 1.00 0.40 O ATOM 101 CB GLU A 64 -1.346 -7.324 -0.343 1.00 0.43 C ATOM 102 CG GLU A 64 -2.137 -7.089 0.937 1.00 0.62 C ATOM 103 CD GLU A 64 -2.403 -8.369 1.702 1.00 1.39 C ATOM 104 OE1 GLU A 64 -3.435 -9.018 1.440 1.00 1.91 O ATOM 105 OE2 GLU A 64 -1.575 -8.740 2.557 1.00 2.18 O ATOM 0 H GLU A 64 0.633 -6.248 0.783 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.196 -9.000 0.349 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.162 -6.366 -0.829 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.949 -7.919 -1.029 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.590 -6.396 1.576 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -3.086 -6.614 0.691 1.00 0.62 H new ATOM 112 N CYS A 65 1.696 -7.451 -1.760 1.00 0.22 N ATOM 113 CA CYS A 65 2.463 -7.620 -2.996 1.00 0.23 C ATOM 114 C CYS A 65 3.865 -8.152 -2.723 1.00 0.24 C ATOM 115 O CYS A 65 4.361 -9.020 -3.437 1.00 0.32 O ATOM 116 CB CYS A 65 2.574 -6.290 -3.730 1.00 0.22 C ATOM 117 SG CYS A 65 1.093 -5.765 -4.581 1.00 0.32 S ATOM 0 H CYS A 65 1.989 -6.662 -1.183 1.00 0.22 H new ATOM 0 HA CYS A 65 1.931 -8.346 -3.610 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.854 -5.519 -3.012 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.385 -6.360 -4.455 1.00 0.22 H new ATOM 0 HG CYS A 65 1.414 -5.237 -5.725 1.00 0.32 H new ATOM 122 N GLY A 66 4.497 -7.625 -1.688 1.00 0.22 N ATOM 123 CA GLY A 66 5.841 -8.045 -1.349 1.00 0.30 C ATOM 124 C GLY A 66 6.867 -7.010 -1.746 1.00 0.30 C ATOM 125 O GLY A 66 8.060 -7.164 -1.483 1.00 0.40 O ATOM 0 H GLY A 66 4.103 -6.912 -1.074 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.905 -8.228 -0.276 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.064 -8.988 -1.847 1.00 0.30 H new ATOM 129 N LYS A 67 6.396 -5.949 -2.379 1.00 0.26 N ATOM 130 CA LYS A 67 7.247 -4.862 -2.792 1.00 0.29 C ATOM 131 C LYS A 67 7.014 -3.664 -1.890 1.00 0.31 C ATOM 132 O LYS A 67 6.232 -3.735 -0.954 1.00 0.65 O ATOM 133 CB LYS A 67 7.044 -4.530 -4.279 1.00 0.42 C ATOM 134 CG LYS A 67 5.600 -4.533 -4.754 1.00 0.58 C ATOM 135 CD LYS A 67 4.924 -3.188 -4.554 1.00 0.70 C ATOM 136 CE LYS A 67 3.631 -3.106 -5.351 1.00 0.89 C ATOM 137 NZ LYS A 67 3.851 -3.385 -6.797 1.00 1.28 N ATOM 0 H LYS A 67 5.412 -5.823 -2.618 1.00 0.26 H new ATOM 0 HA LYS A 67 8.290 -5.161 -2.689 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.472 -3.547 -4.477 1.00 0.42 H new ATOM 0 HB3 LYS A 67 7.607 -5.249 -4.875 1.00 0.42 H new ATOM 0 HG2 LYS A 67 5.568 -4.800 -5.810 1.00 0.58 H new ATOM 0 HG3 LYS A 67 5.044 -5.300 -4.215 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.713 -3.036 -3.495 1.00 0.70 H new ATOM 0 HD3 LYS A 67 5.598 -2.389 -4.863 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.911 -3.819 -4.949 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.195 -2.114 -5.235 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 3.259 -2.748 -7.367 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.852 -3.230 -7.032 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.595 -4.372 -7.003 1.00 1.28 H new ATOM 151 N GLN A 68 7.677 -2.580 -2.191 1.00 0.34 N ATOM 152 CA GLN A 68 7.854 -1.480 -1.248 1.00 0.33 C ATOM 153 C GLN A 68 7.715 -0.139 -1.960 1.00 0.35 C ATOM 154 O GLN A 68 8.016 -0.025 -3.150 1.00 0.45 O ATOM 155 CB GLN A 68 9.240 -1.610 -0.610 1.00 0.48 C ATOM 156 CG GLN A 68 9.432 -0.795 0.657 1.00 1.24 C ATOM 157 CD GLN A 68 10.790 -1.037 1.288 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.769 -1.310 0.594 1.00 1.77 O ATOM 159 NE2 GLN A 68 10.859 -0.963 2.607 1.00 1.50 N ATOM 0 H GLN A 68 8.116 -2.423 -3.098 1.00 0.34 H new ATOM 0 HA GLN A 68 7.086 -1.526 -0.476 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.424 -2.660 -0.382 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.991 -1.306 -1.339 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.323 0.265 0.426 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.650 -1.048 1.373 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.026 -0.734 3.149 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.745 -1.135 3.082 1.00 1.50 H new ATOM 168 N PHE A 69 7.244 0.866 -1.235 1.00 0.33 N ATOM 169 CA PHE A 69 7.049 2.196 -1.801 1.00 0.39 C ATOM 170 C PHE A 69 7.935 3.203 -1.103 1.00 0.49 C ATOM 171 O PHE A 69 8.683 2.848 -0.204 1.00 0.87 O ATOM 172 CB PHE A 69 5.585 2.619 -1.685 1.00 0.41 C ATOM 173 CG PHE A 69 4.696 1.938 -2.683 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.230 0.654 -2.461 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.335 2.586 -3.850 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.420 0.030 -3.386 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.524 1.967 -4.778 1.00 0.59 C ATOM 178 CZ PHE A 69 3.068 0.687 -4.546 1.00 0.55 C ATOM 0 H PHE A 69 6.989 0.786 -0.251 1.00 0.33 H new ATOM 0 HA PHE A 69 7.321 2.161 -2.856 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.228 2.399 -0.679 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.513 3.698 -1.820 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.504 0.135 -1.554 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.692 3.588 -4.037 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.062 -0.972 -3.202 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.247 2.484 -5.685 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.435 0.199 -5.273 1.00 0.55 H new ATOM 188 N THR A 70 7.858 4.454 -1.527 1.00 0.41 N ATOM 189 CA THR A 70 8.670 5.507 -0.947 1.00 0.50 C ATOM 190 C THR A 70 7.814 6.706 -0.556 1.00 0.38 C ATOM 191 O THR A 70 8.320 7.809 -0.350 1.00 0.51 O ATOM 192 CB THR A 70 9.762 5.951 -1.935 1.00 0.73 C ATOM 193 OG1 THR A 70 9.178 6.232 -3.215 1.00 1.77 O ATOM 194 CG2 THR A 70 10.817 4.871 -2.090 1.00 1.10 C ATOM 0 H THR A 70 7.238 4.764 -2.275 1.00 0.41 H new ATOM 0 HA THR A 70 9.140 5.107 -0.049 1.00 0.50 H new ATOM 0 HB THR A 70 10.234 6.851 -1.541 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.878 6.516 -3.839 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.580 5.206 -2.793 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.278 4.671 -1.123 1.00 1.10 H new ATOM 0 HG23 THR A 70 10.352 3.959 -2.466 1.00 1.10 H new ATOM 202 N THR A 71 6.514 6.479 -0.450 1.00 0.35 N ATOM 203 CA THR A 71 5.579 7.536 -0.105 1.00 0.26 C ATOM 204 C THR A 71 4.494 6.985 0.816 1.00 0.20 C ATOM 205 O THR A 71 3.875 5.962 0.518 1.00 0.21 O ATOM 206 CB THR A 71 4.929 8.129 -1.374 1.00 0.36 C ATOM 207 OG1 THR A 71 5.939 8.472 -2.331 1.00 0.90 O ATOM 208 CG2 THR A 71 4.107 9.366 -1.042 1.00 0.85 C ATOM 0 H THR A 71 6.082 5.567 -0.599 1.00 0.35 H new ATOM 0 HA THR A 71 6.127 8.327 0.407 1.00 0.26 H new ATOM 0 HB THR A 71 4.266 7.373 -1.795 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.517 8.846 -3.133 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.661 9.762 -1.954 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.318 9.101 -0.338 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.752 10.122 -0.595 1.00 0.85 H new ATOM 216 N SER A 72 4.275 7.680 1.926 1.00 0.22 N ATOM 217 CA SER A 72 3.343 7.242 2.957 1.00 0.29 C ATOM 218 C SER A 72 1.906 7.254 2.446 1.00 0.27 C ATOM 219 O SER A 72 1.132 6.332 2.712 1.00 0.31 O ATOM 220 CB SER A 72 3.488 8.142 4.185 1.00 0.40 C ATOM 221 OG SER A 72 4.854 8.272 4.549 1.00 1.42 O ATOM 0 H SER A 72 4.739 8.564 2.136 1.00 0.22 H new ATOM 0 HA SER A 72 3.581 6.214 3.232 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.067 9.125 3.974 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.922 7.725 5.018 1.00 0.40 H new ATOM 0 HG SER A 72 4.929 8.852 5.335 1.00 1.42 H new ATOM 227 N GLY A 73 1.551 8.297 1.711 1.00 0.27 N ATOM 228 CA GLY A 73 0.220 8.374 1.138 1.00 0.32 C ATOM 229 C GLY A 73 0.043 7.409 -0.011 1.00 0.28 C ATOM 230 O GLY A 73 -1.031 6.832 -0.189 1.00 0.32 O ATOM 0 H GLY A 73 2.157 9.090 1.501 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.520 8.159 1.909 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.033 9.390 0.791 1.00 0.32 H new ATOM 234 N ASN A 74 1.111 7.221 -0.775 1.00 0.25 N ATOM 235 CA ASN A 74 1.100 6.323 -1.926 1.00 0.26 C ATOM 236 C ASN A 74 0.733 4.910 -1.491 1.00 0.21 C ATOM 237 O ASN A 74 -0.178 4.299 -2.046 1.00 0.24 O ATOM 238 CB ASN A 74 2.480 6.321 -2.607 1.00 0.33 C ATOM 239 CG ASN A 74 2.481 5.679 -3.985 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.702 4.773 -4.274 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.368 6.152 -4.849 1.00 1.45 N ATOM 0 H ASN A 74 2.006 7.684 -0.617 1.00 0.25 H new ATOM 0 HA ASN A 74 0.353 6.676 -2.637 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.834 7.348 -2.694 1.00 0.33 H new ATOM 0 HB3 ASN A 74 3.189 5.793 -1.969 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.420 5.763 -5.790 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.998 6.905 -4.572 1.00 1.45 H new ATOM 248 N LEU A 75 1.423 4.415 -0.470 1.00 0.18 N ATOM 249 CA LEU A 75 1.241 3.040 -0.017 1.00 0.18 C ATOM 250 C LEU A 75 -0.060 2.885 0.767 1.00 0.16 C ATOM 251 O LEU A 75 -0.693 1.834 0.720 1.00 0.19 O ATOM 252 CB LEU A 75 2.437 2.607 0.841 1.00 0.22 C ATOM 253 CG LEU A 75 2.560 1.108 1.157 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.944 0.795 2.509 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.911 0.260 0.074 1.00 0.36 C ATOM 0 H LEU A 75 2.114 4.945 0.060 1.00 0.18 H new ATOM 0 HA LEU A 75 1.181 2.397 -0.895 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.349 2.923 0.335 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.391 3.150 1.785 1.00 0.22 H new ATOM 0 HG LEU A 75 3.621 0.862 1.189 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.041 -0.271 2.715 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.459 1.363 3.284 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.889 1.068 2.500 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.015 -0.795 0.327 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.853 0.513 -0.001 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.399 0.454 -0.881 1.00 0.36 H new ATOM 267 N LYS A 76 -0.471 3.921 1.484 1.00 0.16 N ATOM 268 CA LYS A 76 -1.688 3.817 2.275 1.00 0.21 C ATOM 269 C LYS A 76 -2.905 3.751 1.361 1.00 0.18 C ATOM 270 O LYS A 76 -3.793 2.920 1.553 1.00 0.19 O ATOM 271 CB LYS A 76 -1.826 4.983 3.247 1.00 0.32 C ATOM 272 CG LYS A 76 -2.799 4.708 4.387 1.00 1.06 C ATOM 273 CD LYS A 76 -2.184 3.794 5.443 1.00 0.95 C ATOM 274 CE LYS A 76 -2.495 2.319 5.205 1.00 1.26 C ATOM 275 NZ LYS A 76 -3.808 1.921 5.778 1.00 1.93 N ATOM 0 H LYS A 76 0.006 4.821 1.535 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.627 2.899 2.860 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.846 5.217 3.664 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.159 5.865 2.700 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.095 5.650 4.848 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -3.704 4.249 3.990 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.103 3.935 5.454 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.553 4.084 6.427 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -2.492 2.117 4.134 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -1.708 1.708 5.647 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -3.976 0.912 5.592 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -3.804 2.088 6.805 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -4.564 2.485 5.339 1.00 1.93 H new ATOM 289 N ARG A 77 -2.930 4.620 0.354 1.00 0.19 N ATOM 290 CA ARG A 77 -3.974 4.587 -0.665 1.00 0.22 C ATOM 291 C ARG A 77 -3.903 3.264 -1.421 1.00 0.19 C ATOM 292 O ARG A 77 -4.917 2.701 -1.841 1.00 0.23 O ATOM 293 CB ARG A 77 -3.797 5.762 -1.632 1.00 0.30 C ATOM 294 CG ARG A 77 -4.863 5.849 -2.711 1.00 1.10 C ATOM 295 CD ARG A 77 -6.255 5.997 -2.120 1.00 1.76 C ATOM 296 NE ARG A 77 -6.414 7.227 -1.345 1.00 2.34 N ATOM 297 CZ ARG A 77 -7.584 7.845 -1.183 1.00 3.09 C ATOM 298 NH1 ARG A 77 -8.672 7.380 -1.792 1.00 3.40 N ATOM 299 NH2 ARG A 77 -7.670 8.937 -0.432 1.00 3.92 N ATOM 0 H ARG A 77 -2.237 5.357 0.222 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.950 4.673 -0.188 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.798 6.691 -1.061 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.820 5.681 -2.108 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.653 6.698 -3.362 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -4.825 4.954 -3.332 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -6.990 5.983 -2.925 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -6.466 5.140 -1.480 1.00 1.76 H new ATOM 0 HE ARG A 77 -5.587 7.633 -0.906 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -8.611 6.551 -2.383 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -9.567 7.853 -1.668 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -6.837 9.308 0.025 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -8.569 9.404 -0.313 1.00 3.92 H new ATOM 313 N HIS A 78 -2.681 2.780 -1.562 1.00 0.17 N ATOM 314 CA HIS A 78 -2.393 1.514 -2.210 1.00 0.21 C ATOM 315 C HIS A 78 -2.985 0.352 -1.413 1.00 0.17 C ATOM 316 O HIS A 78 -3.503 -0.605 -1.981 1.00 0.20 O ATOM 317 CB HIS A 78 -0.872 1.371 -2.335 1.00 0.26 C ATOM 318 CG HIS A 78 -0.401 0.175 -3.088 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.292 0.128 -4.455 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.051 -1.019 -2.631 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.214 -1.059 -4.787 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.443 -1.804 -3.712 1.00 0.35 N ATOM 0 H HIS A 78 -1.849 3.264 -1.224 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.847 1.493 -3.201 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.479 2.264 -2.822 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.444 1.340 -1.333 1.00 0.26 H new ATOM 0 HD2 HIS A 78 0.099 -1.314 -1.593 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.412 -1.375 -5.801 1.00 0.49 H new ATOM 0 HE2 HIS A 78 0.825 -2.750 -3.684 1.00 0.35 H new ATOM 330 N LEU A 79 -2.911 0.441 -0.094 1.00 0.18 N ATOM 331 CA LEU A 79 -3.431 -0.612 0.768 1.00 0.21 C ATOM 332 C LEU A 79 -4.937 -0.488 0.968 1.00 0.21 C ATOM 333 O LEU A 79 -5.603 -1.475 1.278 1.00 0.25 O ATOM 334 CB LEU A 79 -2.716 -0.613 2.118 1.00 0.32 C ATOM 335 CG LEU A 79 -1.242 -1.019 2.068 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.668 -1.086 3.474 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.080 -2.358 1.361 1.00 0.48 C ATOM 0 H LEU A 79 -2.497 1.229 0.403 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.238 -1.561 0.268 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.788 0.385 2.551 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.242 -1.291 2.790 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.693 -0.266 1.503 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.382 -1.376 3.425 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.753 -0.108 3.949 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.221 -1.822 4.058 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.025 -2.630 1.335 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.639 -3.123 1.899 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.460 -2.280 0.342 1.00 0.48 H new ATOM 349 N ARG A 80 -5.473 0.715 0.793 1.00 0.23 N ATOM 350 CA ARG A 80 -6.919 0.917 0.832 1.00 0.29 C ATOM 351 C ARG A 80 -7.579 0.125 -0.293 1.00 0.25 C ATOM 352 O ARG A 80 -8.621 -0.497 -0.098 1.00 0.36 O ATOM 353 CB ARG A 80 -7.272 2.407 0.712 1.00 0.40 C ATOM 354 CG ARG A 80 -8.772 2.663 0.732 1.00 0.84 C ATOM 355 CD ARG A 80 -9.109 4.147 0.728 1.00 1.12 C ATOM 356 NE ARG A 80 -10.555 4.365 0.673 1.00 1.84 N ATOM 357 CZ ARG A 80 -11.156 5.520 0.947 1.00 2.49 C ATOM 358 NH1 ARG A 80 -10.451 6.587 1.300 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.475 5.608 0.873 1.00 3.41 N ATOM 0 H ARG A 80 -4.932 1.563 0.623 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.293 0.560 1.792 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.804 2.953 1.531 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.853 2.801 -0.214 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.230 2.187 -0.135 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -9.205 2.198 1.617 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.702 4.617 1.624 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.634 4.627 -0.127 1.00 1.12 H new ATOM 0 HE ARG A 80 -11.144 3.576 0.406 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.435 6.528 1.364 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -10.925 7.466 1.507 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -13.026 4.792 0.607 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -12.940 6.492 1.082 1.00 3.41 H new ATOM 373 N ILE A 81 -6.950 0.116 -1.464 1.00 0.21 N ATOM 374 CA ILE A 81 -7.491 -0.615 -2.602 1.00 0.27 C ATOM 375 C ILE A 81 -7.099 -2.096 -2.536 1.00 0.25 C ATOM 376 O ILE A 81 -7.623 -2.926 -3.280 1.00 0.36 O ATOM 377 CB ILE A 81 -7.046 0.011 -3.950 1.00 0.43 C ATOM 378 CG1 ILE A 81 -7.861 -0.566 -5.113 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.559 -0.209 -4.186 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.539 0.059 -6.455 1.00 1.83 C ATOM 0 H ILE A 81 -6.073 0.603 -1.648 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.577 -0.543 -2.549 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.230 1.084 -3.898 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.684 -1.640 -5.171 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -8.922 -0.429 -4.904 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.271 0.239 -5.137 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -4.990 0.254 -3.380 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.349 -1.278 -4.210 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -8.155 -0.401 -7.228 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -7.744 1.129 -6.417 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.486 -0.101 -6.688 1.00 1.83 H new ATOM 392 N HIS A 82 -6.184 -2.422 -1.630 1.00 0.20 N ATOM 393 CA HIS A 82 -5.828 -3.814 -1.375 1.00 0.26 C ATOM 394 C HIS A 82 -6.771 -4.426 -0.349 1.00 0.33 C ATOM 395 O HIS A 82 -7.297 -5.518 -0.546 1.00 0.45 O ATOM 396 CB HIS A 82 -4.389 -3.941 -0.860 1.00 0.27 C ATOM 397 CG HIS A 82 -3.365 -4.199 -1.924 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.219 -5.406 -2.580 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.409 -3.383 -2.434 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.199 -5.280 -3.443 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.685 -4.078 -3.397 1.00 0.35 N ATOM 0 H HIS A 82 -5.676 -1.744 -1.061 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.913 -4.346 -2.323 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.123 -3.024 -0.333 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.348 -4.750 -0.131 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.238 -2.358 -2.140 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.848 -6.069 -4.092 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.909 -3.722 -3.955 1.00 0.35 H new ATOM 409 N SER A 83 -6.993 -3.706 0.737 1.00 0.37 N ATOM 410 CA SER A 83 -7.769 -4.224 1.853 1.00 0.51 C ATOM 411 C SER A 83 -9.261 -3.995 1.636 1.00 0.53 C ATOM 412 O SER A 83 -10.097 -4.728 2.164 1.00 0.71 O ATOM 413 CB SER A 83 -7.323 -3.545 3.150 1.00 0.68 C ATOM 414 OG SER A 83 -5.909 -3.543 3.265 1.00 1.21 O ATOM 0 H SER A 83 -6.645 -2.756 0.871 1.00 0.37 H new ATOM 0 HA SER A 83 -7.596 -5.298 1.923 1.00 0.51 H new ATOM 0 HB2 SER A 83 -7.694 -2.521 3.174 1.00 0.68 H new ATOM 0 HB3 SER A 83 -7.760 -4.063 4.004 1.00 0.68 H new ATOM 0 HG SER A 83 -5.532 -2.881 2.649 1.00 1.21 H new