USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 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 -152:sc= 0.617 USER MOD Set 1.2: A 65 CYS SG : rot 180:sc= 0.624 USER MOD Set 1.3: A 78 HIS : no HE2:sc= -0.936 K(o=-0.34,f=-6.5!) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.649 K(o=-0.34,f=-6.2!) USER MOD Single : A 61 LYS NZ :NH3+ -166:sc= -0.0561 (180deg=-0.317) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 70 THR OG1 : rot -32:sc= 0.0841 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 X(o=0,f=0.16) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 68:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.498 1.870 2.349 1.00 0.38 N ATOM 23 CA LEU A 60 6.432 1.167 3.043 1.00 0.29 C ATOM 24 C LEU A 60 6.104 -0.139 2.345 1.00 0.31 C ATOM 25 O LEU A 60 5.855 -0.169 1.144 1.00 0.52 O ATOM 26 CB LEU A 60 5.180 2.037 3.167 1.00 0.29 C ATOM 27 CG LEU A 60 5.323 3.266 4.070 1.00 0.35 C ATOM 28 CD1 LEU A 60 3.994 3.993 4.187 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.837 2.867 5.448 1.00 0.51 C ATOM 0 HA LEU A 60 6.786 0.942 4.049 1.00 0.29 H new ATOM 0 HB2 LEU A 60 4.889 2.371 2.171 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.365 1.420 3.547 1.00 0.29 H new ATOM 0 HG LEU A 60 6.050 3.941 3.618 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.111 4.864 4.832 1.00 0.50 H new ATOM 0 HD12 LEU A 60 3.667 4.315 3.198 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.249 3.322 4.615 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.931 3.755 6.073 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.137 2.171 5.910 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.811 2.389 5.348 1.00 0.51 H new ATOM 41 N LYS A 61 6.082 -1.205 3.120 1.00 0.26 N ATOM 42 CA LYS A 61 5.992 -2.550 2.585 1.00 0.29 C ATOM 43 C LYS A 61 4.552 -2.932 2.254 1.00 0.27 C ATOM 44 O LYS A 61 3.647 -2.746 3.069 1.00 0.38 O ATOM 45 CB LYS A 61 6.556 -3.536 3.613 1.00 0.46 C ATOM 46 CG LYS A 61 6.733 -4.950 3.089 1.00 0.83 C ATOM 47 CD LYS A 61 7.898 -5.043 2.119 1.00 1.03 C ATOM 48 CE LYS A 61 8.062 -6.450 1.578 1.00 1.48 C ATOM 49 NZ LYS A 61 8.263 -7.448 2.662 1.00 1.99 N ATOM 0 H LYS A 61 6.126 -1.164 4.138 1.00 0.26 H new ATOM 0 HA LYS A 61 6.569 -2.588 1.661 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.520 -3.167 3.962 1.00 0.46 H new ATOM 0 HB3 LYS A 61 5.892 -3.561 4.477 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.899 -5.630 3.924 1.00 0.83 H new ATOM 0 HG3 LYS A 61 5.818 -5.272 2.592 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.740 -4.351 1.292 1.00 1.03 H new ATOM 0 HD3 LYS A 61 8.816 -4.736 2.621 1.00 1.03 H new ATOM 0 HE2 LYS A 61 7.180 -6.719 0.997 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.913 -6.479 0.897 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 8.603 -8.341 2.253 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 8.965 -7.088 3.339 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 7.361 -7.613 3.153 1.00 1.99 H new ATOM 63 N CYS A 62 4.345 -3.464 1.057 1.00 0.23 N ATOM 64 CA CYS A 62 3.091 -4.076 0.710 1.00 0.24 C ATOM 65 C CYS A 62 3.236 -5.574 0.906 1.00 0.27 C ATOM 66 O CYS A 62 4.061 -6.204 0.254 1.00 0.33 O ATOM 67 CB CYS A 62 2.695 -3.777 -0.741 1.00 0.26 C ATOM 68 SG CYS A 62 1.129 -4.568 -1.174 1.00 0.46 S ATOM 0 H CYS A 62 5.042 -3.479 0.312 1.00 0.23 H new ATOM 0 HA CYS A 62 2.305 -3.670 1.348 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.611 -2.699 -0.882 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.479 -4.126 -1.413 1.00 0.26 H new ATOM 0 HG CYS A 62 1.107 -4.818 -2.450 1.00 0.46 H new ATOM 73 N ARG A 63 2.446 -6.141 1.803 1.00 0.46 N ATOM 74 CA ARG A 63 2.589 -7.547 2.154 1.00 0.55 C ATOM 75 C ARG A 63 2.069 -8.423 1.027 1.00 0.45 C ATOM 76 O ARG A 63 2.661 -9.446 0.691 1.00 0.52 O ATOM 77 CB ARG A 63 1.824 -7.884 3.436 1.00 0.77 C ATOM 78 CG ARG A 63 2.079 -6.942 4.602 1.00 1.41 C ATOM 79 CD ARG A 63 1.037 -5.835 4.658 1.00 1.67 C ATOM 80 NE ARG A 63 -0.326 -6.369 4.637 1.00 2.32 N ATOM 81 CZ ARG A 63 -1.175 -6.275 5.657 1.00 2.91 C ATOM 82 NH1 ARG A 63 -0.808 -5.665 6.778 1.00 3.00 N ATOM 83 NH2 ARG A 63 -2.394 -6.789 5.558 1.00 3.86 N ATOM 0 H ARG A 63 1.701 -5.653 2.300 1.00 0.46 H new ATOM 0 HA ARG A 63 3.650 -7.737 2.318 1.00 0.55 H new ATOM 0 HB2 ARG A 63 0.757 -7.884 3.215 1.00 0.77 H new ATOM 0 HB3 ARG A 63 2.086 -8.897 3.742 1.00 0.77 H new ATOM 0 HG2 ARG A 63 2.066 -7.504 5.536 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.073 -6.504 4.508 1.00 1.41 H new ATOM 0 HD2 ARG A 63 1.182 -5.245 5.563 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.176 -5.162 3.812 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.643 -6.841 3.790 1.00 2.32 H new ATOM 0 HH11 ARG A 63 0.127 -5.267 6.859 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -1.462 -5.595 7.558 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -2.682 -7.257 4.699 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -3.043 -6.716 6.341 1.00 3.86 H new ATOM 97 N GLU A 64 0.958 -7.994 0.448 1.00 0.38 N ATOM 98 CA GLU A 64 0.276 -8.749 -0.592 1.00 0.35 C ATOM 99 C GLU A 64 1.130 -8.826 -1.854 1.00 0.30 C ATOM 100 O GLU A 64 1.154 -9.847 -2.542 1.00 0.40 O ATOM 101 CB GLU A 64 -1.082 -8.106 -0.912 1.00 0.43 C ATOM 102 CG GLU A 64 -2.086 -8.124 0.239 1.00 0.62 C ATOM 103 CD GLU A 64 -1.585 -7.409 1.479 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.170 -6.237 1.370 1.00 2.18 O ATOM 105 OE2 GLU A 64 -1.623 -8.010 2.571 1.00 1.91 O ATOM 0 H GLU A 64 0.504 -7.112 0.686 1.00 0.38 H new ATOM 0 HA GLU A 64 0.111 -9.762 -0.226 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.916 -7.072 -1.215 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.520 -8.622 -1.766 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -3.015 -7.659 -0.090 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.320 -9.158 0.493 1.00 0.62 H new ATOM 112 N CYS A 65 1.840 -7.746 -2.144 1.00 0.22 N ATOM 113 CA CYS A 65 2.688 -7.693 -3.324 1.00 0.23 C ATOM 114 C CYS A 65 4.111 -8.124 -2.993 1.00 0.24 C ATOM 115 O CYS A 65 4.754 -8.837 -3.764 1.00 0.32 O ATOM 116 CB CYS A 65 2.708 -6.282 -3.890 1.00 0.22 C ATOM 117 SG CYS A 65 1.161 -5.733 -4.616 1.00 0.32 S ATOM 0 H CYS A 65 1.846 -6.897 -1.579 1.00 0.22 H new ATOM 0 HA CYS A 65 2.277 -8.379 -4.064 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.983 -5.591 -3.093 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.489 -6.222 -4.648 1.00 0.22 H new ATOM 0 HG CYS A 65 1.297 -4.519 -5.061 1.00 0.32 H new ATOM 122 N GLY A 66 4.599 -7.675 -1.843 1.00 0.22 N ATOM 123 CA GLY A 66 5.935 -8.036 -1.406 1.00 0.30 C ATOM 124 C GLY A 66 6.937 -6.954 -1.742 1.00 0.30 C ATOM 125 O GLY A 66 8.149 -7.141 -1.616 1.00 0.40 O ATOM 0 H GLY A 66 4.091 -7.065 -1.203 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.933 -8.210 -0.330 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.234 -8.971 -1.880 1.00 0.30 H new ATOM 129 N LYS A 67 6.407 -5.821 -2.168 1.00 0.26 N ATOM 130 CA LYS A 67 7.189 -4.674 -2.569 1.00 0.29 C ATOM 131 C LYS A 67 7.011 -3.558 -1.554 1.00 0.31 C ATOM 132 O LYS A 67 6.347 -3.735 -0.544 1.00 0.65 O ATOM 133 CB LYS A 67 6.755 -4.212 -3.954 1.00 0.42 C ATOM 134 CG LYS A 67 5.263 -4.007 -4.073 1.00 0.58 C ATOM 135 CD LYS A 67 4.841 -3.966 -5.521 1.00 0.70 C ATOM 136 CE LYS A 67 4.973 -2.580 -6.118 1.00 0.89 C ATOM 137 NZ LYS A 67 4.608 -2.576 -7.560 1.00 1.28 N ATOM 0 H LYS A 67 5.401 -5.674 -2.245 1.00 0.26 H new ATOM 0 HA LYS A 67 8.243 -4.947 -2.610 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.264 -3.278 -4.194 1.00 0.42 H new ATOM 0 HB3 LYS A 67 7.074 -4.948 -4.692 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.739 -4.813 -3.560 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.979 -3.077 -3.580 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.449 -4.666 -6.094 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.806 -4.299 -5.605 1.00 0.70 H new ATOM 0 HE2 LYS A 67 4.331 -1.886 -5.576 1.00 0.89 H new ATOM 0 HE3 LYS A 67 5.997 -2.226 -5.999 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.708 -1.613 -7.941 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 5.237 -3.221 -8.079 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.623 -2.891 -7.670 1.00 1.28 H new ATOM 151 N GLN A 68 7.606 -2.428 -1.834 1.00 0.34 N ATOM 152 CA GLN A 68 7.577 -1.284 -0.927 1.00 0.33 C ATOM 153 C GLN A 68 7.377 0.016 -1.698 1.00 0.35 C ATOM 154 O GLN A 68 7.686 0.096 -2.890 1.00 0.45 O ATOM 155 CB GLN A 68 8.861 -1.210 -0.097 1.00 0.48 C ATOM 156 CG GLN A 68 10.136 -1.241 -0.922 1.00 1.24 C ATOM 157 CD GLN A 68 11.376 -0.968 -0.091 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.302 -1.248 1.202 1.00 1.77 O flip ATOM 159 NE2 GLN A 68 12.385 -0.479 -0.600 1.00 1.50 N flip ATOM 0 H GLN A 68 8.128 -2.263 -2.695 1.00 0.34 H new ATOM 0 HA GLN A 68 6.734 -1.420 -0.250 1.00 0.33 H new ATOM 0 HB2 GLN A 68 8.846 -0.295 0.495 1.00 0.48 H new ATOM 0 HB3 GLN A 68 8.875 -2.043 0.605 1.00 0.48 H new ATOM 0 HG2 GLN A 68 10.231 -2.216 -1.400 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.067 -0.500 -1.719 1.00 1.24 H new ATOM 0 HE21 GLN A 68 12.405 -0.277 -1.600 1.00 1.50 H new ATOM 0 HE22 GLN A 68 13.201 -0.276 -0.022 1.00 1.50 H new ATOM 168 N PHE A 69 6.856 1.027 -1.015 1.00 0.33 N ATOM 169 CA PHE A 69 6.592 2.317 -1.642 1.00 0.39 C ATOM 170 C PHE A 69 7.333 3.432 -0.930 1.00 0.49 C ATOM 171 O PHE A 69 7.239 3.566 0.280 1.00 0.87 O ATOM 172 CB PHE A 69 5.095 2.620 -1.653 1.00 0.41 C ATOM 173 CG PHE A 69 4.349 1.926 -2.752 1.00 0.40 C ATOM 174 CD1 PHE A 69 3.962 0.603 -2.622 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.027 2.605 -3.913 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.276 -0.031 -3.638 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.340 1.976 -4.931 1.00 0.59 C ATOM 178 CZ PHE A 69 2.960 0.659 -4.791 1.00 0.55 C ATOM 0 H PHE A 69 6.608 0.979 -0.027 1.00 0.33 H new ATOM 0 HA PHE A 69 6.950 2.260 -2.670 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.667 2.328 -0.694 1.00 0.41 H new ATOM 0 HB3 PHE A 69 4.952 3.696 -1.751 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.199 0.062 -1.718 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.317 3.639 -4.024 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.987 -1.066 -3.531 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.101 2.515 -5.836 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.415 0.167 -5.583 1.00 0.55 H new ATOM 188 N THR A 70 8.061 4.227 -1.698 1.00 0.41 N ATOM 189 CA THR A 70 8.839 5.336 -1.163 1.00 0.50 C ATOM 190 C THR A 70 7.935 6.465 -0.642 1.00 0.38 C ATOM 191 O THR A 70 8.382 7.342 0.098 1.00 0.51 O ATOM 192 CB THR A 70 9.801 5.891 -2.242 1.00 0.73 C ATOM 193 OG1 THR A 70 10.708 6.838 -1.669 1.00 1.77 O ATOM 194 CG2 THR A 70 9.034 6.543 -3.387 1.00 1.10 C ATOM 0 H THR A 70 8.130 4.123 -2.710 1.00 0.41 H new ATOM 0 HA THR A 70 9.419 4.952 -0.324 1.00 0.50 H new ATOM 0 HB THR A 70 10.366 5.049 -2.641 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.263 7.316 -0.938 1.00 1.77 H new ATOM 0 HG21 THR A 70 9.738 6.922 -4.127 1.00 1.10 H new ATOM 0 HG22 THR A 70 8.380 5.806 -3.853 1.00 1.10 H new ATOM 0 HG23 THR A 70 8.435 7.367 -3.001 1.00 1.10 H new ATOM 202 N THR A 71 6.661 6.429 -1.015 1.00 0.35 N ATOM 203 CA THR A 71 5.722 7.466 -0.614 1.00 0.26 C ATOM 204 C THR A 71 4.675 6.892 0.343 1.00 0.20 C ATOM 205 O THR A 71 4.037 5.878 0.053 1.00 0.21 O ATOM 206 CB THR A 71 5.038 8.067 -1.856 1.00 0.36 C ATOM 207 OG1 THR A 71 6.039 8.445 -2.811 1.00 0.90 O ATOM 208 CG2 THR A 71 4.198 9.283 -1.493 1.00 0.85 C ATOM 0 H THR A 71 6.256 5.693 -1.594 1.00 0.35 H new ATOM 0 HA THR A 71 6.269 8.255 -0.097 1.00 0.26 H new ATOM 0 HB THR A 71 4.376 7.313 -2.281 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.607 8.826 -3.604 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.729 9.683 -2.392 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.426 8.993 -0.780 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.836 10.046 -1.047 1.00 0.85 H new ATOM 216 N SER A 72 4.501 7.573 1.475 1.00 0.22 N ATOM 217 CA SER A 72 3.672 7.085 2.573 1.00 0.29 C ATOM 218 C SER A 72 2.186 7.084 2.222 1.00 0.27 C ATOM 219 O SER A 72 1.517 6.059 2.347 1.00 0.31 O ATOM 220 CB SER A 72 3.911 7.946 3.813 1.00 0.40 C ATOM 221 OG SER A 72 5.300 8.124 4.044 1.00 1.42 O ATOM 0 H SER A 72 4.932 8.480 1.655 1.00 0.22 H new ATOM 0 HA SER A 72 3.959 6.052 2.770 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.432 8.917 3.685 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.451 7.476 4.682 1.00 0.40 H new ATOM 0 HG SER A 72 5.431 8.679 4.841 1.00 1.42 H new ATOM 227 N GLY A 73 1.675 8.227 1.782 1.00 0.27 N ATOM 228 CA GLY A 73 0.263 8.333 1.462 1.00 0.32 C ATOM 229 C GLY A 73 -0.102 7.525 0.242 1.00 0.28 C ATOM 230 O GLY A 73 -1.233 7.062 0.113 1.00 0.32 O ATOM 0 H GLY A 73 2.212 9.083 1.641 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.328 7.993 2.312 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.007 9.379 1.294 1.00 0.32 H new ATOM 234 N ASN A 74 0.864 7.343 -0.645 1.00 0.25 N ATOM 235 CA ASN A 74 0.653 6.547 -1.845 1.00 0.26 C ATOM 236 C ASN A 74 0.428 5.090 -1.466 1.00 0.21 C ATOM 237 O ASN A 74 -0.487 4.445 -1.967 1.00 0.24 O ATOM 238 CB ASN A 74 1.848 6.666 -2.793 1.00 0.33 C ATOM 239 CG ASN A 74 1.569 6.063 -4.155 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.791 4.875 -4.382 1.00 1.81 O ATOM 241 ND2 ASN A 74 1.086 6.884 -5.072 1.00 1.45 N ATOM 0 H ASN A 74 1.801 7.735 -0.557 1.00 0.25 H new ATOM 0 HA ASN A 74 -0.230 6.924 -2.360 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.111 7.717 -2.911 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.711 6.170 -2.349 1.00 0.33 H new ATOM 0 HD21 ASN A 74 0.883 6.538 -6.010 1.00 1.45 H new ATOM 0 HD22 ASN A 74 0.916 7.863 -4.841 1.00 1.45 H new ATOM 248 N LEU A 75 1.250 4.590 -0.550 1.00 0.18 N ATOM 249 CA LEU A 75 1.124 3.218 -0.068 1.00 0.18 C ATOM 250 C LEU A 75 -0.165 3.061 0.734 1.00 0.16 C ATOM 251 O LEU A 75 -0.857 2.054 0.617 1.00 0.19 O ATOM 252 CB LEU A 75 2.349 2.849 0.784 1.00 0.22 C ATOM 253 CG LEU A 75 2.490 1.378 1.200 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.731 1.112 2.488 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.012 0.446 0.099 1.00 0.36 C ATOM 0 H LEU A 75 2.014 5.116 -0.125 1.00 0.18 H new ATOM 0 HA LEU A 75 1.080 2.539 -0.920 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.244 3.132 0.231 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.328 3.457 1.689 1.00 0.22 H new ATOM 0 HG LEU A 75 3.548 1.180 1.372 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.843 0.064 2.767 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.130 1.743 3.282 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.675 1.338 2.341 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.125 -0.588 0.424 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.963 0.646 -0.117 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.606 0.611 -0.800 1.00 0.36 H new ATOM 267 N LYS A 76 -0.493 4.064 1.539 1.00 0.16 N ATOM 268 CA LYS A 76 -1.725 4.039 2.318 1.00 0.21 C ATOM 269 C LYS A 76 -2.943 3.989 1.404 1.00 0.18 C ATOM 270 O LYS A 76 -3.886 3.237 1.649 1.00 0.19 O ATOM 271 CB LYS A 76 -1.808 5.249 3.252 1.00 0.32 C ATOM 272 CG LYS A 76 -0.998 5.103 4.535 1.00 1.06 C ATOM 273 CD LYS A 76 -1.796 4.422 5.648 1.00 0.95 C ATOM 274 CE LYS A 76 -2.164 2.984 5.305 1.00 1.26 C ATOM 275 NZ LYS A 76 -2.977 2.343 6.371 1.00 1.93 N ATOM 0 H LYS A 76 0.074 4.902 1.669 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.715 3.136 2.929 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.462 6.133 2.716 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.852 5.422 3.512 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.097 4.525 4.330 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -0.675 6.088 4.872 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.213 4.435 6.569 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.706 4.991 5.839 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -2.719 2.967 4.367 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -1.254 2.406 5.147 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -3.204 1.366 6.095 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -2.439 2.335 7.261 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -3.858 2.879 6.505 1.00 1.93 H new ATOM 289 N ARG A 77 -2.915 4.790 0.349 1.00 0.19 N ATOM 290 CA ARG A 77 -3.963 4.766 -0.657 1.00 0.22 C ATOM 291 C ARG A 77 -3.952 3.437 -1.413 1.00 0.19 C ATOM 292 O ARG A 77 -5.002 2.872 -1.721 1.00 0.23 O ATOM 293 CB ARG A 77 -3.761 5.942 -1.610 1.00 0.30 C ATOM 294 CG ARG A 77 -4.712 5.971 -2.791 1.00 1.10 C ATOM 295 CD ARG A 77 -4.636 7.308 -3.495 1.00 1.76 C ATOM 296 NE ARG A 77 -5.175 8.377 -2.662 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.048 9.673 -2.925 1.00 3.09 C ATOM 298 NH1 ARG A 77 -4.353 10.083 -3.978 1.00 3.40 N ATOM 299 NH2 ARG A 77 -5.605 10.563 -2.117 1.00 3.92 N ATOM 0 H ARG A 77 -2.174 5.467 0.168 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.936 4.859 -0.175 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.872 6.870 -1.049 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.738 5.916 -1.985 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.462 5.171 -3.488 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.731 5.789 -2.450 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -3.599 7.529 -3.749 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -5.190 7.260 -4.432 1.00 1.76 H new ATOM 0 HE ARG A 77 -5.685 8.111 -1.819 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -3.910 9.401 -4.594 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -4.261 11.080 -4.172 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -6.128 10.252 -1.298 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -5.511 11.559 -2.314 1.00 3.92 H new ATOM 313 N HIS A 78 -2.760 2.938 -1.684 1.00 0.17 N ATOM 314 CA HIS A 78 -2.589 1.675 -2.382 1.00 0.21 C ATOM 315 C HIS A 78 -3.148 0.505 -1.567 1.00 0.17 C ATOM 316 O HIS A 78 -3.884 -0.335 -2.093 1.00 0.20 O ATOM 317 CB HIS A 78 -1.104 1.461 -2.690 1.00 0.26 C ATOM 318 CG HIS A 78 -0.791 0.135 -3.302 1.00 0.29 C ATOM 319 ND1 HIS A 78 -1.107 -0.205 -4.594 1.00 0.45 N ATOM 320 CD2 HIS A 78 -0.188 -0.952 -2.761 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.703 -1.458 -4.800 1.00 0.49 C ATOM 322 NE2 HIS A 78 -0.133 -1.966 -3.716 1.00 0.35 N ATOM 0 H HIS A 78 -1.885 3.395 -1.428 1.00 0.17 H new ATOM 0 HA HIS A 78 -3.149 1.715 -3.316 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.767 2.248 -3.364 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.534 1.566 -1.767 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -1.570 0.396 -5.276 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.189 -1.021 -1.751 1.00 0.25 H new ATOM 0 HE1 HIS A 78 -0.824 -1.992 -5.731 1.00 0.49 H new ATOM 330 N LEU A 79 -2.807 0.454 -0.287 1.00 0.18 N ATOM 331 CA LEU A 79 -3.266 -0.628 0.569 1.00 0.21 C ATOM 332 C LEU A 79 -4.735 -0.449 0.934 1.00 0.21 C ATOM 333 O LEU A 79 -5.403 -1.403 1.331 1.00 0.25 O ATOM 334 CB LEU A 79 -2.409 -0.746 1.829 1.00 0.32 C ATOM 335 CG LEU A 79 -0.934 -1.098 1.590 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.280 -1.543 2.887 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.792 -2.180 0.531 1.00 0.48 C ATOM 0 H LEU A 79 -2.218 1.145 0.178 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.163 -1.556 0.007 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.457 0.199 2.370 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -2.846 -1.506 2.476 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.429 -0.202 1.228 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.766 -1.789 2.702 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.339 -0.738 3.619 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -0.797 -2.422 3.272 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.264 -2.408 0.383 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.316 -3.079 0.857 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.222 -1.830 -0.407 1.00 0.48 H new ATOM 349 N ARG A 80 -5.234 0.778 0.797 1.00 0.23 N ATOM 350 CA ARG A 80 -6.665 1.037 0.917 1.00 0.29 C ATOM 351 C ARG A 80 -7.410 0.183 -0.104 1.00 0.25 C ATOM 352 O ARG A 80 -8.394 -0.485 0.217 1.00 0.36 O ATOM 353 CB ARG A 80 -6.956 2.527 0.671 1.00 0.40 C ATOM 354 CG ARG A 80 -8.432 2.902 0.715 1.00 0.84 C ATOM 355 CD ARG A 80 -8.875 3.361 2.100 1.00 1.12 C ATOM 356 NE ARG A 80 -8.636 2.355 3.131 1.00 1.84 N ATOM 357 CZ ARG A 80 -9.571 1.919 3.975 1.00 2.49 C ATOM 358 NH1 ARG A 80 -10.821 2.372 3.898 1.00 2.61 N ATOM 359 NH2 ARG A 80 -9.255 1.024 4.897 1.00 3.41 N ATOM 0 H ARG A 80 -4.670 1.605 0.603 1.00 0.23 H new ATOM 0 HA ARG A 80 -6.999 0.782 1.923 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.423 3.116 1.418 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.553 2.806 -0.302 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.624 3.696 -0.006 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -9.031 2.044 0.411 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.344 4.276 2.362 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -9.937 3.604 2.075 1.00 1.12 H new ATOM 0 HE ARG A 80 -7.698 1.963 3.210 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -11.071 3.060 3.188 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -11.528 2.031 4.549 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -8.300 0.671 4.959 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -9.966 0.687 5.545 1.00 3.41 H new ATOM 373 N ILE A 81 -6.898 0.186 -1.330 1.00 0.21 N ATOM 374 CA ILE A 81 -7.466 -0.609 -2.412 1.00 0.27 C ATOM 375 C ILE A 81 -7.255 -2.100 -2.150 1.00 0.25 C ATOM 376 O ILE A 81 -8.130 -2.920 -2.428 1.00 0.36 O ATOM 377 CB ILE A 81 -6.842 -0.231 -3.776 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.936 1.283 -4.000 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.537 -0.978 -4.908 1.00 1.13 C ATOM 380 CD1 ILE A 81 -6.268 1.757 -5.274 1.00 1.83 C ATOM 0 H ILE A 81 -6.083 0.736 -1.600 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.534 -0.396 -2.448 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.791 -0.520 -3.768 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.987 1.573 -4.023 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.482 1.795 -3.151 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -7.084 -0.699 -5.860 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -7.429 -2.052 -4.756 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.595 -0.718 -4.920 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -6.377 2.838 -5.362 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -5.209 1.500 -5.247 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.737 1.274 -6.132 1.00 1.83 H new ATOM 392 N HIS A 82 -6.089 -2.444 -1.601 1.00 0.20 N ATOM 393 CA HIS A 82 -5.780 -3.831 -1.245 1.00 0.26 C ATOM 394 C HIS A 82 -6.748 -4.362 -0.193 1.00 0.33 C ATOM 395 O HIS A 82 -7.048 -5.554 -0.156 1.00 0.45 O ATOM 396 CB HIS A 82 -4.351 -3.956 -0.712 1.00 0.27 C ATOM 397 CG HIS A 82 -3.321 -4.275 -1.751 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.154 -5.522 -2.316 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.367 -3.489 -2.299 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.113 -5.449 -3.166 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.612 -4.240 -3.196 1.00 0.35 N ATOM 0 H HIS A 82 -5.342 -1.781 -1.393 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.881 -4.423 -2.155 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.077 -3.021 -0.223 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.329 -4.733 0.052 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.215 -2.443 -2.076 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.740 -6.279 -3.747 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.828 -3.914 -3.761 1.00 0.35 H new ATOM 409 N SER A 83 -7.224 -3.470 0.664 1.00 0.37 N ATOM 410 CA SER A 83 -8.137 -3.850 1.732 1.00 0.51 C ATOM 411 C SER A 83 -9.566 -3.993 1.211 1.00 0.53 C ATOM 412 O SER A 83 -10.415 -4.601 1.862 1.00 0.71 O ATOM 413 CB SER A 83 -8.089 -2.811 2.854 1.00 0.68 C ATOM 414 OG SER A 83 -6.764 -2.645 3.343 1.00 1.21 O ATOM 0 H SER A 83 -6.993 -2.477 0.640 1.00 0.37 H new ATOM 0 HA SER A 83 -7.821 -4.817 2.122 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.466 -1.857 2.486 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.744 -3.120 3.668 1.00 0.68 H new ATOM 0 HG SER A 83 -6.209 -2.231 2.650 1.00 1.21 H new