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 -145:sc= -7.19! USER MOD Set 1.2: A 65 CYS SG : rot 159:sc= -0.536 USER MOD Set 1.3: A 67 LYS NZ :NH3+ -176:sc= 0 (180deg=0) USER MOD Set 1.4: A 78 HIS : no HE2:sc= -6.8! C(o=-17!,f=-33!) USER MOD Set 1.5: A 82 HIS : no HD1:sc= -2.71! C(o=-17!,f=-30!) USER MOD Single : A 61 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.104) USER MOD Single : A 68 GLN : amide:sc= -2! K(o=-2!,f=-0.13) USER MOD Single : A 70 THR OG1 : rot -38:sc= 0.277 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= -0.806 K(o=-0.81,f=-1.8!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 70:sc= 0.15 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 8.368 1.841 2.848 1.00 0.38 N ATOM 23 CA LEU A 60 7.253 1.032 3.301 1.00 0.29 C ATOM 24 C LEU A 60 7.277 -0.313 2.606 1.00 0.31 C ATOM 25 O LEU A 60 7.958 -0.470 1.607 1.00 0.52 O ATOM 26 CB LEU A 60 5.923 1.744 3.039 1.00 0.29 C ATOM 27 CG LEU A 60 5.665 3.000 3.878 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.322 3.617 3.519 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.718 2.676 5.366 1.00 0.51 C ATOM 0 HA LEU A 60 7.349 0.879 4.376 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.880 2.018 1.985 1.00 0.29 H new ATOM 0 HB3 LEU A 60 5.112 1.037 3.217 1.00 0.29 H new ATOM 0 HG LEU A 60 6.450 3.723 3.655 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.157 4.508 4.125 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.318 3.890 2.464 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.527 2.896 3.710 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.532 3.582 5.943 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.957 1.932 5.604 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.702 2.281 5.618 1.00 0.51 H new ATOM 41 N LYS A 61 6.545 -1.278 3.129 1.00 0.26 N ATOM 42 CA LYS A 61 6.537 -2.610 2.550 1.00 0.29 C ATOM 43 C LYS A 61 5.108 -3.058 2.274 1.00 0.27 C ATOM 44 O LYS A 61 4.255 -3.032 3.161 1.00 0.38 O ATOM 45 CB LYS A 61 7.240 -3.594 3.488 1.00 0.46 C ATOM 46 CG LYS A 61 7.981 -4.705 2.760 1.00 0.83 C ATOM 47 CD LYS A 61 9.031 -4.134 1.816 1.00 1.03 C ATOM 48 CE LYS A 61 9.900 -5.218 1.196 1.00 1.48 C ATOM 49 NZ LYS A 61 10.792 -5.855 2.198 1.00 1.99 N ATOM 0 H LYS A 61 5.950 -1.167 3.950 1.00 0.26 H new ATOM 0 HA LYS A 61 7.077 -2.587 1.603 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.946 -3.047 4.113 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.501 -4.038 4.155 1.00 0.46 H new ATOM 0 HG2 LYS A 61 8.459 -5.364 3.485 1.00 0.83 H new ATOM 0 HG3 LYS A 61 7.272 -5.311 2.197 1.00 0.83 H new ATOM 0 HD2 LYS A 61 8.537 -3.571 1.025 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.663 -3.432 2.360 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.264 -5.978 0.742 1.00 1.48 H new ATOM 0 HE3 LYS A 61 10.502 -4.787 0.396 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 11.503 -6.436 1.710 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 11.270 -5.118 2.755 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.228 -6.457 2.832 1.00 1.99 H new ATOM 63 N CYS A 62 4.855 -3.473 1.044 1.00 0.23 N ATOM 64 CA CYS A 62 3.530 -3.851 0.616 1.00 0.24 C ATOM 65 C CYS A 62 3.432 -5.361 0.643 1.00 0.27 C ATOM 66 O CYS A 62 3.548 -6.008 -0.384 1.00 0.33 O ATOM 67 CB CYS A 62 3.302 -3.294 -0.791 1.00 0.26 C ATOM 68 SG CYS A 62 1.639 -2.642 -1.092 1.00 0.46 S ATOM 0 H CYS A 62 5.567 -3.555 0.318 1.00 0.23 H new ATOM 0 HA CYS A 62 2.762 -3.446 1.275 1.00 0.24 H new ATOM 0 HB2 CYS A 62 4.026 -2.500 -0.974 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.504 -4.083 -1.516 1.00 0.26 H new ATOM 0 HG CYS A 62 1.297 -2.877 -2.324 1.00 0.46 H new ATOM 73 N ARG A 63 3.226 -5.898 1.838 1.00 0.46 N ATOM 74 CA ARG A 63 3.332 -7.337 2.111 1.00 0.55 C ATOM 75 C ARG A 63 2.521 -8.196 1.138 1.00 0.45 C ATOM 76 O ARG A 63 2.949 -9.281 0.750 1.00 0.52 O ATOM 77 CB ARG A 63 2.894 -7.608 3.550 1.00 0.77 C ATOM 78 CG ARG A 63 3.759 -6.893 4.573 1.00 1.41 C ATOM 79 CD ARG A 63 3.254 -7.088 5.990 1.00 1.67 C ATOM 80 NE ARG A 63 4.175 -6.510 6.967 1.00 2.32 N ATOM 81 CZ ARG A 63 4.015 -6.570 8.285 1.00 2.91 C ATOM 82 NH1 ARG A 63 2.907 -7.069 8.812 1.00 3.00 N ATOM 83 NH2 ARG A 63 4.964 -6.090 9.076 1.00 3.86 N ATOM 0 H ARG A 63 2.977 -5.346 2.659 1.00 0.46 H new ATOM 0 HA ARG A 63 4.375 -7.620 1.970 1.00 0.55 H new ATOM 0 HB2 ARG A 63 1.858 -7.294 3.675 1.00 0.77 H new ATOM 0 HB3 ARG A 63 2.927 -8.681 3.739 1.00 0.77 H new ATOM 0 HG2 ARG A 63 4.783 -7.261 4.501 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.786 -5.828 4.342 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.272 -6.626 6.095 1.00 1.67 H new ATOM 0 HD3 ARG A 63 3.129 -8.152 6.190 1.00 1.67 H new ATOM 0 HE ARG A 63 5.000 -6.026 6.612 1.00 2.32 H new ATOM 0 HH11 ARG A 63 2.163 -7.413 8.205 1.00 3.00 H new ATOM 0 HH12 ARG A 63 2.797 -7.109 9.825 1.00 3.00 H new ATOM 0 HH21 ARG A 63 5.806 -5.680 8.672 1.00 3.86 H new ATOM 0 HH22 ARG A 63 4.852 -6.130 10.089 1.00 3.86 H new ATOM 97 N GLU A 64 1.362 -7.700 0.741 1.00 0.38 N ATOM 98 CA GLU A 64 0.500 -8.403 -0.211 1.00 0.35 C ATOM 99 C GLU A 64 1.174 -8.484 -1.576 1.00 0.30 C ATOM 100 O GLU A 64 1.054 -9.483 -2.283 1.00 0.40 O ATOM 101 CB GLU A 64 -0.859 -7.700 -0.376 1.00 0.43 C ATOM 102 CG GLU A 64 -1.259 -6.790 0.779 1.00 0.62 C ATOM 103 CD GLU A 64 -0.382 -5.563 0.876 1.00 1.39 C ATOM 104 OE1 GLU A 64 0.105 -5.095 -0.161 1.00 2.18 O ATOM 105 OE2 GLU A 64 -0.222 -5.038 2.003 1.00 1.91 O ATOM 0 H GLU A 64 0.989 -6.807 1.062 1.00 0.38 H new ATOM 0 HA GLU A 64 0.333 -9.404 0.188 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.837 -7.110 -1.292 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.630 -8.459 -0.504 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -2.297 -6.482 0.653 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -1.203 -7.348 1.714 1.00 0.62 H new ATOM 112 N CYS A 65 1.904 -7.431 -1.926 1.00 0.22 N ATOM 113 CA CYS A 65 2.531 -7.337 -3.230 1.00 0.23 C ATOM 114 C CYS A 65 3.957 -7.883 -3.183 1.00 0.24 C ATOM 115 O CYS A 65 4.402 -8.579 -4.094 1.00 0.32 O ATOM 116 CB CYS A 65 2.556 -5.877 -3.683 1.00 0.22 C ATOM 117 SG CYS A 65 0.937 -5.131 -3.910 1.00 0.32 S ATOM 0 H CYS A 65 2.074 -6.629 -1.319 1.00 0.22 H new ATOM 0 HA CYS A 65 1.953 -7.932 -3.938 1.00 0.23 H new ATOM 0 HB2 CYS A 65 3.110 -5.293 -2.948 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.105 -5.812 -4.622 1.00 0.22 H new ATOM 0 HG CYS A 65 1.043 -3.837 -3.846 1.00 0.32 H new ATOM 122 N GLY A 66 4.654 -7.562 -2.103 1.00 0.22 N ATOM 123 CA GLY A 66 6.034 -7.970 -1.946 1.00 0.30 C ATOM 124 C GLY A 66 6.969 -6.852 -2.337 1.00 0.30 C ATOM 125 O GLY A 66 8.176 -7.041 -2.477 1.00 0.40 O ATOM 0 H GLY A 66 4.282 -7.019 -1.324 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.217 -8.259 -0.911 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.231 -8.848 -2.562 1.00 0.30 H new ATOM 129 N LYS A 67 6.390 -5.676 -2.508 1.00 0.26 N ATOM 130 CA LYS A 67 7.108 -4.509 -2.941 1.00 0.29 C ATOM 131 C LYS A 67 7.254 -3.540 -1.782 1.00 0.31 C ATOM 132 O LYS A 67 6.848 -3.832 -0.661 1.00 0.65 O ATOM 133 CB LYS A 67 6.388 -3.857 -4.114 1.00 0.42 C ATOM 134 CG LYS A 67 5.052 -3.248 -3.753 1.00 0.58 C ATOM 135 CD LYS A 67 4.243 -2.965 -4.998 1.00 0.70 C ATOM 136 CE LYS A 67 3.045 -2.088 -4.697 1.00 0.89 C ATOM 137 NZ LYS A 67 2.275 -1.759 -5.927 1.00 1.28 N ATOM 0 H LYS A 67 5.396 -5.512 -2.346 1.00 0.26 H new ATOM 0 HA LYS A 67 8.104 -4.798 -3.276 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.028 -3.081 -4.534 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.237 -4.603 -4.894 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.501 -3.926 -3.101 1.00 0.58 H new ATOM 0 HG3 LYS A 67 5.206 -2.324 -3.195 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.875 -2.477 -5.740 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.906 -3.905 -5.435 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.393 -2.595 -3.986 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.380 -1.166 -4.221 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 1.504 -1.103 -5.689 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 2.906 -1.313 -6.623 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 1.876 -2.631 -6.330 1.00 1.28 H new ATOM 151 N GLN A 68 7.830 -2.404 -2.068 1.00 0.34 N ATOM 152 CA GLN A 68 8.134 -1.396 -1.061 1.00 0.33 C ATOM 153 C GLN A 68 7.807 -0.018 -1.602 1.00 0.35 C ATOM 154 O GLN A 68 7.764 0.183 -2.816 1.00 0.45 O ATOM 155 CB GLN A 68 9.611 -1.457 -0.644 1.00 0.48 C ATOM 156 CG GLN A 68 10.572 -0.833 -1.643 1.00 1.24 C ATOM 157 CD GLN A 68 11.940 -0.553 -1.044 1.00 1.31 C ATOM 158 OE1 GLN A 68 12.955 -0.563 -1.743 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.983 -0.300 0.256 1.00 1.50 N ATOM 0 H GLN A 68 8.108 -2.139 -3.013 1.00 0.34 H new ATOM 0 HA GLN A 68 7.524 -1.597 -0.180 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.726 -0.953 0.316 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.890 -2.500 -0.492 1.00 0.48 H new ATOM 0 HG2 GLN A 68 10.684 -1.499 -2.498 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.146 0.098 -2.018 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.123 -0.300 0.804 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.876 -0.105 0.708 1.00 1.50 H new ATOM 168 N PHE A 69 7.564 0.927 -0.709 1.00 0.33 N ATOM 169 CA PHE A 69 7.271 2.284 -1.126 1.00 0.39 C ATOM 170 C PHE A 69 8.242 3.258 -0.496 1.00 0.49 C ATOM 171 O PHE A 69 8.956 2.920 0.441 1.00 0.87 O ATOM 172 CB PHE A 69 5.837 2.671 -0.762 1.00 0.41 C ATOM 173 CG PHE A 69 4.812 2.158 -1.731 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.229 0.914 -1.547 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.422 2.918 -2.820 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.287 0.436 -2.436 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.480 2.445 -3.713 1.00 0.59 C ATOM 178 CZ PHE A 69 2.918 1.216 -3.535 1.00 0.55 C ATOM 0 H PHE A 69 7.564 0.780 0.300 1.00 0.33 H new ATOM 0 HA PHE A 69 7.379 2.329 -2.210 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.608 2.289 0.233 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.765 3.757 -0.711 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.515 0.311 -0.698 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.860 3.893 -2.974 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.838 -0.534 -2.283 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.187 3.052 -4.557 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.190 0.846 -4.241 1.00 0.55 H new ATOM 188 N THR A 70 8.281 4.458 -1.041 1.00 0.41 N ATOM 189 CA THR A 70 9.055 5.537 -0.467 1.00 0.50 C ATOM 190 C THR A 70 8.110 6.694 -0.148 1.00 0.38 C ATOM 191 O THR A 70 8.527 7.797 0.207 1.00 0.51 O ATOM 192 CB THR A 70 10.183 5.983 -1.431 1.00 0.73 C ATOM 193 OG1 THR A 70 11.084 6.887 -0.778 1.00 1.77 O ATOM 194 CG2 THR A 70 9.613 6.636 -2.685 1.00 1.10 C ATOM 0 H THR A 70 7.778 4.710 -1.892 1.00 0.41 H new ATOM 0 HA THR A 70 9.537 5.198 0.450 1.00 0.50 H new ATOM 0 HB THR A 70 10.732 5.089 -1.727 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.579 7.481 -0.185 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.429 6.938 -3.341 1.00 1.10 H new ATOM 0 HG22 THR A 70 8.972 5.925 -3.206 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.029 7.513 -2.405 1.00 1.10 H new ATOM 202 N THR A 71 6.818 6.403 -0.257 1.00 0.35 N ATOM 203 CA THR A 71 5.773 7.383 -0.026 1.00 0.26 C ATOM 204 C THR A 71 4.637 6.754 0.779 1.00 0.20 C ATOM 205 O THR A 71 4.099 5.706 0.405 1.00 0.21 O ATOM 206 CB THR A 71 5.216 7.894 -1.368 1.00 0.36 C ATOM 207 OG1 THR A 71 6.287 8.360 -2.194 1.00 0.90 O ATOM 208 CG2 THR A 71 4.206 9.011 -1.156 1.00 0.85 C ATOM 0 H THR A 71 6.470 5.478 -0.509 1.00 0.35 H new ATOM 0 HA THR A 71 6.199 8.218 0.531 1.00 0.26 H new ATOM 0 HB THR A 71 4.708 7.065 -1.861 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.926 8.682 -3.046 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.831 9.351 -2.122 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.376 8.642 -0.554 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.686 9.843 -0.640 1.00 0.85 H new ATOM 216 N SER A 72 4.267 7.414 1.869 1.00 0.22 N ATOM 217 CA SER A 72 3.233 6.914 2.762 1.00 0.29 C ATOM 218 C SER A 72 1.858 7.016 2.110 1.00 0.27 C ATOM 219 O SER A 72 1.064 6.080 2.174 1.00 0.31 O ATOM 220 CB SER A 72 3.260 7.695 4.080 1.00 0.40 C ATOM 221 OG SER A 72 2.404 7.111 5.049 1.00 1.42 O ATOM 0 H SER A 72 4.673 8.305 2.156 1.00 0.22 H new ATOM 0 HA SER A 72 3.431 5.862 2.969 1.00 0.29 H new ATOM 0 HB2 SER A 72 4.279 7.726 4.465 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.956 8.726 3.899 1.00 0.40 H new ATOM 0 HG SER A 72 2.445 7.632 5.878 1.00 1.42 H new ATOM 227 N GLY A 73 1.590 8.147 1.461 1.00 0.27 N ATOM 228 CA GLY A 73 0.307 8.346 0.805 1.00 0.32 C ATOM 229 C GLY A 73 0.078 7.378 -0.333 1.00 0.28 C ATOM 230 O GLY A 73 -1.062 7.026 -0.636 1.00 0.32 O ATOM 0 H GLY A 73 2.239 8.930 1.377 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.492 8.235 1.538 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.252 9.366 0.426 1.00 0.32 H new ATOM 234 N ASN A 74 1.160 6.936 -0.960 1.00 0.25 N ATOM 235 CA ASN A 74 1.065 5.965 -2.037 1.00 0.26 C ATOM 236 C ASN A 74 0.626 4.611 -1.502 1.00 0.21 C ATOM 237 O ASN A 74 -0.338 4.029 -1.995 1.00 0.24 O ATOM 238 CB ASN A 74 2.393 5.831 -2.788 1.00 0.33 C ATOM 239 CG ASN A 74 2.508 6.816 -3.937 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.505 7.216 -4.529 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.729 7.203 -4.270 1.00 1.45 N ATOM 0 H ASN A 74 2.110 7.235 -0.741 1.00 0.25 H new ATOM 0 HA ASN A 74 0.314 6.326 -2.740 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.218 5.989 -2.093 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.490 4.815 -3.172 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.864 7.856 -5.042 1.00 1.45 H new ATOM 0 HD22 ASN A 74 4.535 6.849 -3.755 1.00 1.45 H new ATOM 248 N LEU A 75 1.314 4.120 -0.474 1.00 0.18 N ATOM 249 CA LEU A 75 0.961 2.834 0.114 1.00 0.18 C ATOM 250 C LEU A 75 -0.400 2.937 0.803 1.00 0.16 C ATOM 251 O LEU A 75 -1.201 2.015 0.742 1.00 0.19 O ATOM 252 CB LEU A 75 2.033 2.362 1.111 1.00 0.22 C ATOM 253 CG LEU A 75 2.336 0.852 1.088 1.00 0.22 C ATOM 254 CD1 LEU A 75 3.071 0.431 2.342 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.074 0.030 0.932 1.00 0.36 C ATOM 0 H LEU A 75 2.108 4.587 -0.037 1.00 0.18 H new ATOM 0 HA LEU A 75 0.905 2.095 -0.685 1.00 0.18 H new ATOM 0 HB2 LEU A 75 2.957 2.904 0.909 1.00 0.22 H new ATOM 0 HB3 LEU A 75 1.716 2.637 2.117 1.00 0.22 H new ATOM 0 HG LEU A 75 2.972 0.666 0.223 1.00 0.22 H new ATOM 0 HD11 LEU A 75 3.274 -0.639 2.303 1.00 0.38 H new ATOM 0 HD12 LEU A 75 4.012 0.976 2.413 1.00 0.38 H new ATOM 0 HD13 LEU A 75 2.457 0.652 3.215 1.00 0.38 H new ATOM 0 HD21 LEU A 75 1.329 -1.030 0.920 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.403 0.232 1.766 1.00 0.36 H new ATOM 0 HD23 LEU A 75 0.581 0.295 -0.003 1.00 0.36 H new ATOM 267 N LYS A 76 -0.662 4.076 1.438 1.00 0.16 N ATOM 268 CA LYS A 76 -1.951 4.317 2.088 1.00 0.21 C ATOM 269 C LYS A 76 -3.102 4.116 1.101 1.00 0.18 C ATOM 270 O LYS A 76 -4.040 3.361 1.367 1.00 0.19 O ATOM 271 CB LYS A 76 -1.997 5.739 2.658 1.00 0.32 C ATOM 272 CG LYS A 76 -3.307 6.109 3.354 1.00 1.06 C ATOM 273 CD LYS A 76 -3.435 5.481 4.740 1.00 0.95 C ATOM 274 CE LYS A 76 -4.014 4.074 4.690 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.097 3.466 6.042 1.00 1.93 N ATOM 0 H LYS A 76 -0.000 4.848 1.517 1.00 0.16 H new ATOM 0 HA LYS A 76 -2.062 3.600 2.902 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.179 5.857 3.368 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.820 6.446 1.847 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.373 7.193 3.443 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -4.145 5.789 2.736 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -2.454 5.450 5.214 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -4.070 6.110 5.363 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -5.008 4.105 4.243 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.395 3.448 4.047 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -4.496 2.508 5.968 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -3.145 3.413 6.458 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -4.708 4.050 6.648 1.00 1.93 H new ATOM 289 N ARG A 77 -3.016 4.791 -0.038 1.00 0.19 N ATOM 290 CA ARG A 77 -4.034 4.682 -1.081 1.00 0.22 C ATOM 291 C ARG A 77 -4.103 3.255 -1.629 1.00 0.19 C ATOM 292 O ARG A 77 -5.186 2.713 -1.875 1.00 0.23 O ATOM 293 CB ARG A 77 -3.719 5.663 -2.213 1.00 0.30 C ATOM 294 CG ARG A 77 -4.854 5.851 -3.205 1.00 1.10 C ATOM 295 CD ARG A 77 -6.109 6.369 -2.516 1.00 1.76 C ATOM 296 NE ARG A 77 -5.843 7.551 -1.693 1.00 2.34 N ATOM 297 CZ ARG A 77 -6.713 8.539 -1.501 1.00 3.09 C ATOM 298 NH1 ARG A 77 -7.861 8.550 -2.165 1.00 3.40 N ATOM 299 NH2 ARG A 77 -6.416 9.528 -0.669 1.00 3.92 N ATOM 0 H ARG A 77 -2.249 5.423 -0.266 1.00 0.19 H new ATOM 0 HA ARG A 77 -5.003 4.927 -0.647 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.465 6.631 -1.780 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.837 5.312 -2.749 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.548 6.551 -3.983 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.071 4.903 -3.697 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -6.859 6.614 -3.268 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -6.529 5.581 -1.891 1.00 1.76 H new ATOM 0 HE ARG A 77 -4.933 7.621 -1.238 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -8.077 7.801 -2.823 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -8.528 9.307 -2.018 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -5.522 9.530 -0.178 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -7.081 10.287 -0.520 1.00 3.92 H new ATOM 313 N HIS A 78 -2.935 2.652 -1.801 1.00 0.17 N ATOM 314 CA HIS A 78 -2.822 1.299 -2.336 1.00 0.21 C ATOM 315 C HIS A 78 -3.354 0.261 -1.332 1.00 0.17 C ATOM 316 O HIS A 78 -3.852 -0.791 -1.721 1.00 0.20 O ATOM 317 CB HIS A 78 -1.354 1.051 -2.718 1.00 0.26 C ATOM 318 CG HIS A 78 -1.016 -0.336 -3.174 1.00 0.29 C ATOM 319 ND1 HIS A 78 -1.205 -0.815 -4.450 1.00 0.45 N ATOM 320 CD2 HIS A 78 -0.421 -1.328 -2.492 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.720 -2.066 -4.500 1.00 0.49 C ATOM 322 NE2 HIS A 78 -0.221 -2.434 -3.326 1.00 0.35 N ATOM 0 H HIS A 78 -2.039 3.085 -1.575 1.00 0.17 H new ATOM 0 HA HIS A 78 -3.438 1.193 -3.229 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -1.084 1.748 -3.511 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.730 1.290 -1.857 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -1.638 -0.309 -5.222 1.00 0.45 H new ATOM 0 HD2 HIS A 78 -0.138 -1.279 -1.451 1.00 0.25 H new ATOM 0 HE1 HIS A 78 -0.734 -2.691 -5.380 1.00 0.49 H new ATOM 330 N LEU A 79 -3.269 0.568 -0.042 1.00 0.18 N ATOM 331 CA LEU A 79 -3.865 -0.286 0.987 1.00 0.21 C ATOM 332 C LEU A 79 -5.375 -0.132 1.006 1.00 0.21 C ATOM 333 O LEU A 79 -6.100 -1.052 1.385 1.00 0.25 O ATOM 334 CB LEU A 79 -3.313 0.041 2.374 1.00 0.32 C ATOM 335 CG LEU A 79 -1.868 -0.381 2.610 1.00 0.37 C ATOM 336 CD1 LEU A 79 -1.379 0.113 3.964 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.734 -1.892 2.518 1.00 0.48 C ATOM 0 H LEU A 79 -2.796 1.397 0.318 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.606 -1.315 0.738 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -3.392 1.116 2.536 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.943 -0.441 3.122 1.00 0.32 H new ATOM 0 HG LEU A 79 -1.249 0.070 1.835 1.00 0.37 H new ATOM 0 HD11 LEU A 79 -0.345 -0.199 4.113 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -1.438 1.201 3.998 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -2.003 -0.309 4.752 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.696 -2.176 2.689 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -2.367 -2.360 3.272 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -2.043 -2.225 1.527 1.00 0.48 H new ATOM 349 N ARG A 80 -5.844 1.038 0.605 1.00 0.23 N ATOM 350 CA ARG A 80 -7.270 1.313 0.564 1.00 0.29 C ATOM 351 C ARG A 80 -7.952 0.370 -0.416 1.00 0.25 C ATOM 352 O ARG A 80 -9.019 -0.178 -0.130 1.00 0.36 O ATOM 353 CB ARG A 80 -7.517 2.766 0.166 1.00 0.40 C ATOM 354 CG ARG A 80 -8.937 3.234 0.414 1.00 0.84 C ATOM 355 CD ARG A 80 -9.125 4.675 -0.025 1.00 1.12 C ATOM 356 NE ARG A 80 -10.356 5.254 0.502 1.00 1.84 N ATOM 357 CZ ARG A 80 -11.013 6.257 -0.069 1.00 2.49 C ATOM 358 NH1 ARG A 80 -10.667 6.690 -1.275 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.047 6.797 0.556 1.00 3.41 N ATOM 0 H ARG A 80 -5.256 1.814 0.302 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.691 1.151 1.557 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.831 3.407 0.720 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -7.283 2.888 -0.892 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.634 2.593 -0.126 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -9.174 3.140 1.474 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.274 5.269 0.308 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -9.140 4.723 -1.114 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.736 4.864 1.364 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.891 6.252 -1.771 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -11.177 7.461 -1.706 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.333 6.442 1.469 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -12.558 7.568 0.125 1.00 3.41 H new ATOM 373 N ILE A 81 -7.320 0.158 -1.564 1.00 0.21 N ATOM 374 CA ILE A 81 -7.844 -0.781 -2.548 1.00 0.27 C ATOM 375 C ILE A 81 -7.570 -2.229 -2.117 1.00 0.25 C ATOM 376 O ILE A 81 -8.295 -3.146 -2.507 1.00 0.36 O ATOM 377 CB ILE A 81 -7.279 -0.517 -3.969 1.00 0.43 C ATOM 378 CG1 ILE A 81 -7.953 -1.432 -4.998 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.770 -0.699 -4.002 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.509 -1.179 -6.422 1.00 1.83 C ATOM 0 H ILE A 81 -6.451 0.619 -1.835 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.922 -0.627 -2.596 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.499 0.518 -4.229 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.743 -2.470 -4.740 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -9.033 -1.301 -4.935 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.402 -0.508 -5.010 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -5.304 -0.000 -3.307 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.520 -1.720 -3.712 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -8.029 -1.864 -7.092 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -7.744 -0.151 -6.699 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.434 -1.339 -6.502 1.00 1.83 H new ATOM 392 N HIS A 82 -6.537 -2.430 -1.292 1.00 0.20 N ATOM 393 CA HIS A 82 -6.263 -3.753 -0.727 1.00 0.26 C ATOM 394 C HIS A 82 -7.375 -4.168 0.232 1.00 0.33 C ATOM 395 O HIS A 82 -7.743 -5.339 0.300 1.00 0.45 O ATOM 396 CB HIS A 82 -4.909 -3.792 0.001 1.00 0.27 C ATOM 397 CG HIS A 82 -3.729 -3.993 -0.904 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.731 -4.842 -1.996 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.491 -3.424 -0.879 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.528 -4.755 -2.582 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.755 -3.915 -1.949 1.00 0.35 N ATOM 0 H HIS A 82 -5.884 -1.701 -1.004 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.222 -4.457 -1.558 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.777 -2.859 0.549 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.928 -4.595 0.738 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.141 -2.710 -0.148 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -2.237 -5.308 -3.463 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.796 -3.667 -2.193 1.00 0.35 H new ATOM 409 N SER A 83 -7.908 -3.201 0.971 1.00 0.37 N ATOM 410 CA SER A 83 -9.003 -3.462 1.896 1.00 0.51 C ATOM 411 C SER A 83 -10.354 -3.396 1.182 1.00 0.53 C ATOM 412 O SER A 83 -11.332 -4.014 1.612 1.00 0.71 O ATOM 413 CB SER A 83 -8.965 -2.467 3.058 1.00 0.68 C ATOM 414 OG SER A 83 -7.692 -2.468 3.685 1.00 1.21 O ATOM 0 H SER A 83 -7.599 -2.229 0.947 1.00 0.37 H new ATOM 0 HA SER A 83 -8.879 -4.470 2.292 1.00 0.51 H new ATOM 0 HB2 SER A 83 -9.194 -1.466 2.692 1.00 0.68 H new ATOM 0 HB3 SER A 83 -9.734 -2.724 3.787 1.00 0.68 H new ATOM 0 HG SER A 83 -7.031 -2.063 3.085 1.00 1.21 H new