USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 150 HIS HE2 : A 150 HIS NE2 : A 160 ZNZN :(H bumps) USER MOD NoAdj-H: A 155 HIS HE2 : A 155 HIS NE2 : A 160 ZNZN :(H bumps) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN : amide:sc= -3.74! C(o=-3.7!,f=-3.7!) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= -0.531 X(o=-0.53,f=-0.059) USER MOD Single : A 153 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0138) USER MOD Single : A 156 SER OG : rot 180:sc= -0.417! USER MOD Single : A 158 ASN :FLIP amide:sc= -0.658 F(o=-3.3!,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 130 -1.110 2.101 1.856 1.00 0.00 N ATOM 2 CA LYS A 130 0.083 1.302 1.636 1.00 0.00 C ATOM 3 C LYS A 130 1.218 1.835 2.512 1.00 0.00 C ATOM 4 O LYS A 130 2.390 1.707 2.162 1.00 0.00 O ATOM 5 CB LYS A 130 0.428 1.252 0.146 1.00 0.00 C ATOM 6 CG LYS A 130 1.561 0.260 -0.122 1.00 0.00 C ATOM 7 CD LYS A 130 1.307 -1.069 0.592 1.00 0.00 C ATOM 8 CE LYS A 130 1.977 -2.228 -0.150 1.00 0.00 C ATOM 9 NZ LYS A 130 0.967 -3.213 -0.594 1.00 0.00 N ATOM 0 HA LYS A 130 -0.092 0.268 1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -0.454 0.965 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 130 0.720 2.245 -0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 130 1.653 0.089 -1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 130 2.507 0.683 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 130 1.688 -1.017 1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 130 0.234 -1.249 0.662 1.00 0.00 H new ATOM 0 HE2 LYS A 130 2.525 -1.847 -1.012 1.00 0.00 H new ATOM 0 HE3 LYS A 130 2.704 -2.713 0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 1.439 -3.992 -1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.462 -3.589 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.289 -2.751 -1.233 1.00 0.00 H new ATOM 23 N ALA A 131 0.830 2.424 3.633 1.00 0.00 N ATOM 24 CA ALA A 131 1.800 2.978 4.562 1.00 0.00 C ATOM 25 C ALA A 131 2.911 1.955 4.804 1.00 0.00 C ATOM 26 O ALA A 131 2.696 0.753 4.657 1.00 0.00 O ATOM 27 CB ALA A 131 1.094 3.388 5.856 1.00 0.00 C ATOM 0 H ALA A 131 -0.143 2.530 3.919 1.00 0.00 H new ATOM 0 HA ALA A 131 2.261 3.873 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 131 1.823 3.803 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 131 0.335 4.138 5.634 1.00 0.00 H new ATOM 0 HB3 ALA A 131 0.621 2.515 6.305 1.00 0.00 H new ATOM 33 N TYR A 132 4.077 2.469 5.170 1.00 0.00 N ATOM 34 CA TYR A 132 5.222 1.614 5.433 1.00 0.00 C ATOM 35 C TYR A 132 4.987 0.748 6.672 1.00 0.00 C ATOM 36 O TYR A 132 5.375 1.121 7.778 1.00 0.00 O ATOM 37 CB TYR A 132 6.398 2.555 5.700 1.00 0.00 C ATOM 38 CG TYR A 132 6.557 3.664 4.657 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.067 3.369 3.409 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.191 4.958 4.965 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.217 4.411 2.428 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.341 6.001 3.984 1.00 0.00 C ATOM 43 CZ TYR A 132 6.846 5.676 2.764 1.00 0.00 C ATOM 44 OH TYR A 132 6.988 6.662 1.837 1.00 0.00 O ATOM 0 H TYR A 132 4.253 3.466 5.290 1.00 0.00 H new ATOM 0 HA TYR A 132 5.403 0.946 4.591 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.270 3.010 6.682 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.317 1.970 5.736 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.354 2.356 3.169 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.792 5.189 5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.615 4.194 1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 132 6.059 7.018 4.212 1.00 0.00 H new ATOM 0 HH TYR A 132 6.682 7.513 2.215 1.00 0.00 H new ATOM 54 N ALA A 133 4.350 -0.392 6.446 1.00 0.00 N ATOM 55 CA ALA A 133 4.059 -1.315 7.530 1.00 0.00 C ATOM 56 C ALA A 133 4.391 -2.740 7.084 1.00 0.00 C ATOM 57 O ALA A 133 3.681 -3.320 6.264 1.00 0.00 O ATOM 58 CB ALA A 133 2.595 -1.162 7.950 1.00 0.00 C ATOM 0 H ALA A 133 4.027 -0.697 5.528 1.00 0.00 H new ATOM 0 HA ALA A 133 4.674 -1.091 8.401 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.376 -1.854 8.763 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.418 -0.140 8.285 1.00 0.00 H new ATOM 0 HB3 ALA A 133 1.948 -1.383 7.101 1.00 0.00 H new ATOM 64 N CYS A 134 5.471 -3.265 7.645 1.00 0.00 N ATOM 65 CA CYS A 134 5.906 -4.612 7.316 1.00 0.00 C ATOM 66 C CYS A 134 4.776 -5.580 7.666 1.00 0.00 C ATOM 67 O CYS A 134 4.468 -5.785 8.839 1.00 0.00 O ATOM 68 CB CYS A 134 7.210 -4.974 8.030 1.00 0.00 C ATOM 69 SG CYS A 134 8.010 -6.391 7.190 1.00 0.00 S ATOM 0 H CYS A 134 6.058 -2.782 8.325 1.00 0.00 H new ATOM 0 HA CYS A 134 6.122 -4.678 6.250 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.882 -4.116 8.034 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.007 -5.225 9.071 1.00 0.00 H new ATOM 74 N GLY A 135 4.187 -6.152 6.625 1.00 0.00 N ATOM 75 CA GLY A 135 3.097 -7.095 6.807 1.00 0.00 C ATOM 76 C GLY A 135 3.611 -8.432 7.346 1.00 0.00 C ATOM 77 O GLY A 135 2.837 -9.369 7.534 1.00 0.00 O ATOM 0 H GLY A 135 4.445 -5.980 5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.363 -6.679 7.497 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.587 -7.254 5.857 1.00 0.00 H new ATOM 81 N LEU A 136 4.915 -8.477 7.579 1.00 0.00 N ATOM 82 CA LEU A 136 5.542 -9.683 8.091 1.00 0.00 C ATOM 83 C LEU A 136 5.586 -9.619 9.619 1.00 0.00 C ATOM 84 O LEU A 136 4.991 -10.456 10.297 1.00 0.00 O ATOM 85 CB LEU A 136 6.914 -9.889 7.446 1.00 0.00 C ATOM 86 CG LEU A 136 6.909 -10.191 5.945 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.647 -9.102 5.164 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.479 -11.583 5.664 1.00 0.00 C ATOM 0 H LEU A 136 5.554 -7.697 7.422 1.00 0.00 H new ATOM 0 HA LEU A 136 4.954 -10.561 7.824 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.511 -8.993 7.615 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.416 -10.708 7.960 1.00 0.00 H new ATOM 0 HG LEU A 136 5.875 -10.190 5.600 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.629 -9.341 4.101 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.158 -8.142 5.329 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.681 -9.046 5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.464 -11.772 4.591 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.505 -11.636 6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.874 -12.333 6.173 1.00 0.00 H new ATOM 96 N CYS A 137 6.298 -8.619 10.119 1.00 0.00 N ATOM 97 CA CYS A 137 6.427 -8.436 11.554 1.00 0.00 C ATOM 98 C CYS A 137 5.307 -7.504 12.022 1.00 0.00 C ATOM 99 O CYS A 137 5.038 -7.405 13.218 1.00 0.00 O ATOM 100 CB CYS A 137 7.810 -7.901 11.933 1.00 0.00 C ATOM 101 SG CYS A 137 8.158 -6.358 11.013 1.00 0.00 S ATOM 0 H CYS A 137 6.792 -7.927 9.555 1.00 0.00 H new ATOM 0 HA CYS A 137 6.331 -9.399 12.056 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.855 -7.712 13.006 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.572 -8.648 11.709 1.00 0.00 H new ATOM 106 N ASN A 138 4.684 -6.847 11.055 1.00 0.00 N ATOM 107 CA ASN A 138 3.600 -5.928 11.353 1.00 0.00 C ATOM 108 C ASN A 138 4.180 -4.556 11.697 1.00 0.00 C ATOM 109 O ASN A 138 3.442 -3.577 11.816 1.00 0.00 O ATOM 110 CB ASN A 138 2.783 -6.411 12.555 1.00 0.00 C ATOM 111 CG ASN A 138 2.538 -7.919 12.481 1.00 0.00 C ATOM 112 OD1 ASN A 138 3.060 -8.697 13.263 1.00 0.00 O ATOM 113 ND2 ASN A 138 1.718 -8.287 11.500 1.00 0.00 N ATOM 0 H ASN A 138 4.910 -6.933 10.064 1.00 0.00 H new ATOM 0 HA ASN A 138 2.955 -5.873 10.476 1.00 0.00 H new ATOM 0 HB2 ASN A 138 3.310 -6.169 13.478 1.00 0.00 H new ATOM 0 HB3 ASN A 138 1.829 -5.885 12.586 1.00 0.00 H new ATOM 0 HD21 ASN A 138 1.492 -9.273 11.367 1.00 0.00 H new ATOM 0 HD22 ASN A 138 1.315 -7.583 10.881 1.00 0.00 H new ATOM 119 N ARG A 139 5.496 -4.525 11.846 1.00 0.00 N ATOM 120 CA ARG A 139 6.184 -3.288 12.174 1.00 0.00 C ATOM 121 C ARG A 139 5.878 -2.217 11.125 1.00 0.00 C ATOM 122 O ARG A 139 5.631 -2.534 9.963 1.00 0.00 O ATOM 123 CB ARG A 139 7.697 -3.502 12.248 1.00 0.00 C ATOM 124 CG ARG A 139 8.081 -4.268 13.515 1.00 0.00 C ATOM 125 CD ARG A 139 8.924 -3.395 14.448 1.00 0.00 C ATOM 126 NE ARG A 139 8.630 -1.965 14.208 1.00 0.00 N ATOM 127 CZ ARG A 139 9.533 -0.982 14.328 1.00 0.00 C ATOM 128 NH1 ARG A 139 10.790 -1.268 14.692 1.00 0.00 N ATOM 129 NH2 ARG A 139 9.178 0.287 14.083 1.00 0.00 N ATOM 0 H ARG A 139 6.105 -5.337 11.746 1.00 0.00 H new ATOM 0 HA ARG A 139 5.827 -2.959 13.150 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.033 -4.053 11.370 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.205 -2.538 12.233 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.180 -4.596 14.033 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.639 -5.165 13.247 1.00 0.00 H new ATOM 0 HD2 ARG A 139 8.712 -3.649 15.487 1.00 0.00 H new ATOM 0 HD3 ARG A 139 9.984 -3.589 14.282 1.00 0.00 H new ATOM 0 HE ARG A 139 7.681 -1.711 13.934 1.00 0.00 H new ATOM 0 HH11 ARG A 139 11.060 -2.234 14.878 1.00 0.00 H new ATOM 0 HH12 ARG A 139 11.477 -0.520 14.783 1.00 0.00 H new ATOM 0 HH21 ARG A 139 8.221 0.504 13.805 1.00 0.00 H new ATOM 0 HH22 ARG A 139 9.865 1.035 14.174 1.00 0.00 H new ATOM 141 N ALA A 140 5.904 -0.970 11.574 1.00 0.00 N ATOM 142 CA ALA A 140 5.632 0.149 10.689 1.00 0.00 C ATOM 143 C ALA A 140 6.628 1.275 10.978 1.00 0.00 C ATOM 144 O ALA A 140 6.723 1.750 12.109 1.00 0.00 O ATOM 145 CB ALA A 140 4.180 0.597 10.863 1.00 0.00 C ATOM 0 H ALA A 140 6.109 -0.711 12.539 1.00 0.00 H new ATOM 0 HA ALA A 140 5.759 -0.146 9.647 1.00 0.00 H new ATOM 0 HB1 ALA A 140 3.976 1.437 10.199 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.512 -0.229 10.619 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.015 0.903 11.896 1.00 0.00 H new ATOM 151 N PHE A 141 7.344 1.671 9.935 1.00 0.00 N ATOM 152 CA PHE A 141 8.328 2.731 10.062 1.00 0.00 C ATOM 153 C PHE A 141 7.871 3.995 9.330 1.00 0.00 C ATOM 154 O PHE A 141 6.971 3.940 8.493 1.00 0.00 O ATOM 155 CB PHE A 141 9.620 2.223 9.418 1.00 0.00 C ATOM 156 CG PHE A 141 10.113 0.889 9.983 1.00 0.00 C ATOM 157 CD1 PHE A 141 10.923 0.869 11.074 1.00 0.00 C ATOM 158 CD2 PHE A 141 9.739 -0.278 9.392 1.00 0.00 C ATOM 159 CE1 PHE A 141 11.380 -0.370 11.597 1.00 0.00 C ATOM 160 CE2 PHE A 141 10.197 -1.517 9.915 1.00 0.00 C ATOM 161 CZ PHE A 141 11.008 -1.537 11.006 1.00 0.00 C ATOM 0 H PHE A 141 7.261 1.276 8.998 1.00 0.00 H new ATOM 0 HA PHE A 141 8.469 2.983 11.113 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.461 2.115 8.345 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.400 2.973 9.551 1.00 0.00 H new ATOM 0 HD1 PHE A 141 11.219 1.795 11.543 1.00 0.00 H new ATOM 0 HD2 PHE A 141 9.094 -0.263 8.526 1.00 0.00 H new ATOM 0 HE1 PHE A 141 12.023 -0.385 12.464 1.00 0.00 H new ATOM 0 HE2 PHE A 141 9.901 -2.443 9.446 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.357 -2.479 11.403 1.00 0.00 H new ATOM 171 N THR A 142 8.511 5.102 9.672 1.00 0.00 N ATOM 172 CA THR A 142 8.182 6.377 9.058 1.00 0.00 C ATOM 173 C THR A 142 8.764 6.455 7.645 1.00 0.00 C ATOM 174 O THR A 142 8.210 7.129 6.777 1.00 0.00 O ATOM 175 CB THR A 142 8.679 7.491 9.983 1.00 0.00 C ATOM 176 OG1 THR A 142 7.724 7.517 11.039 1.00 0.00 O ATOM 177 CG2 THR A 142 8.567 8.876 9.343 1.00 0.00 C ATOM 0 H THR A 142 9.256 5.143 10.367 1.00 0.00 H new ATOM 0 HA THR A 142 7.105 6.491 8.938 1.00 0.00 H new ATOM 0 HB THR A 142 9.717 7.301 10.256 1.00 0.00 H new ATOM 0 HG1 THR A 142 7.970 8.211 11.686 1.00 0.00 H new ATOM 0 HG21 THR A 142 8.932 9.630 10.040 1.00 0.00 H new ATOM 0 HG22 THR A 142 9.164 8.905 8.432 1.00 0.00 H new ATOM 0 HG23 THR A 142 7.524 9.081 9.100 1.00 0.00 H new ATOM 183 N ARG A 143 9.874 5.757 7.458 1.00 0.00 N ATOM 184 CA ARG A 143 10.538 5.739 6.165 1.00 0.00 C ATOM 185 C ARG A 143 10.479 4.335 5.559 1.00 0.00 C ATOM 186 O ARG A 143 10.220 3.361 6.263 1.00 0.00 O ATOM 187 CB ARG A 143 11.999 6.172 6.290 1.00 0.00 C ATOM 188 CG ARG A 143 12.163 7.249 7.364 1.00 0.00 C ATOM 189 CD ARG A 143 13.015 6.739 8.528 1.00 0.00 C ATOM 190 NE ARG A 143 14.237 7.562 8.659 1.00 0.00 N ATOM 191 CZ ARG A 143 14.273 8.766 9.248 1.00 0.00 C ATOM 192 NH1 ARG A 143 13.820 9.845 8.595 1.00 0.00 N ATOM 193 NH2 ARG A 143 14.760 8.891 10.490 1.00 0.00 N ATOM 0 H ARG A 143 10.331 5.200 8.180 1.00 0.00 H new ATOM 0 HA ARG A 143 10.018 6.442 5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.617 5.309 6.538 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.352 6.553 5.332 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.628 8.133 6.929 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.183 7.553 7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.441 6.776 9.454 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.285 5.696 8.362 1.00 0.00 H new ATOM 0 HE ARG A 143 15.107 7.190 8.277 1.00 0.00 H new ATOM 0 HH11 ARG A 143 13.448 9.750 7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 143 13.847 10.761 9.043 1.00 0.00 H new ATOM 0 HH21 ARG A 143 15.104 8.070 10.988 1.00 0.00 H new ATOM 0 HH22 ARG A 143 14.787 9.807 10.937 1.00 0.00 H new ATOM 205 N ARG A 144 10.724 4.277 4.258 1.00 0.00 N ATOM 206 CA ARG A 144 10.702 3.009 3.548 1.00 0.00 C ATOM 207 C ARG A 144 11.997 2.234 3.805 1.00 0.00 C ATOM 208 O ARG A 144 11.968 1.027 4.031 1.00 0.00 O ATOM 209 CB ARG A 144 10.533 3.223 2.043 1.00 0.00 C ATOM 210 CG ARG A 144 9.817 2.034 1.397 1.00 0.00 C ATOM 211 CD ARG A 144 10.297 1.821 -0.040 1.00 0.00 C ATOM 212 NE ARG A 144 9.469 2.616 -0.973 1.00 0.00 N ATOM 213 CZ ARG A 144 9.855 3.778 -1.516 1.00 0.00 C ATOM 214 NH1 ARG A 144 9.894 4.888 -0.765 1.00 0.00 N ATOM 215 NH2 ARG A 144 10.201 3.832 -2.809 1.00 0.00 N ATOM 0 H ARG A 144 10.939 5.087 3.677 1.00 0.00 H new ATOM 0 HA ARG A 144 9.852 2.436 3.919 1.00 0.00 H new ATOM 0 HB2 ARG A 144 9.965 4.136 1.863 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.510 3.359 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 144 9.999 1.133 1.983 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.741 2.206 1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 144 11.343 2.113 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.238 0.764 -0.299 1.00 0.00 H new ATOM 0 HE ARG A 144 8.546 2.257 -1.218 1.00 0.00 H new ATOM 0 HH11 ARG A 144 9.630 4.847 0.219 1.00 0.00 H new ATOM 0 HH12 ARG A 144 10.188 5.773 -1.178 1.00 0.00 H new ATOM 0 HH21 ARG A 144 10.171 2.988 -3.381 1.00 0.00 H new ATOM 0 HH22 ARG A 144 10.495 4.717 -3.222 1.00 0.00 H new ATOM 227 N ASP A 145 13.102 2.963 3.761 1.00 0.00 N ATOM 228 CA ASP A 145 14.406 2.361 3.985 1.00 0.00 C ATOM 229 C ASP A 145 14.345 1.474 5.230 1.00 0.00 C ATOM 230 O ASP A 145 14.885 0.369 5.236 1.00 0.00 O ATOM 231 CB ASP A 145 15.475 3.430 4.217 1.00 0.00 C ATOM 232 CG ASP A 145 15.536 3.984 5.642 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.554 4.652 6.034 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.563 3.726 6.307 1.00 0.00 O ATOM 0 H ASP A 145 13.122 3.965 3.574 1.00 0.00 H new ATOM 0 HA ASP A 145 14.666 1.780 3.100 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.449 3.010 3.965 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.296 4.256 3.529 1.00 0.00 H new ATOM 239 N LEU A 146 13.682 1.992 6.254 1.00 0.00 N ATOM 240 CA LEU A 146 13.544 1.260 7.502 1.00 0.00 C ATOM 241 C LEU A 146 12.776 -0.037 7.245 1.00 0.00 C ATOM 242 O LEU A 146 13.024 -1.049 7.899 1.00 0.00 O ATOM 243 CB LEU A 146 12.910 2.148 8.576 1.00 0.00 C ATOM 244 CG LEU A 146 13.879 2.995 9.403 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.035 3.507 8.541 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.144 4.134 10.112 1.00 0.00 C ATOM 0 H LEU A 146 13.235 2.909 6.245 1.00 0.00 H new ATOM 0 HA LEU A 146 14.523 0.979 7.890 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.196 2.815 8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.342 1.513 9.256 1.00 0.00 H new ATOM 0 HG LEU A 146 14.312 2.360 10.176 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.708 4.106 9.154 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.580 2.661 8.124 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.641 4.120 7.730 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.856 4.721 10.693 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.665 4.774 9.371 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.387 3.720 10.778 1.00 0.00 H new ATOM 254 N LEU A 147 11.857 0.034 6.293 1.00 0.00 N ATOM 255 CA LEU A 147 11.051 -1.122 5.943 1.00 0.00 C ATOM 256 C LEU A 147 11.902 -2.106 5.137 1.00 0.00 C ATOM 257 O LEU A 147 11.820 -3.316 5.342 1.00 0.00 O ATOM 258 CB LEU A 147 9.771 -0.686 5.227 1.00 0.00 C ATOM 259 CG LEU A 147 9.102 -1.744 4.346 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.553 -2.894 5.191 1.00 0.00 C ATOM 261 CD2 LEU A 147 8.022 -1.117 3.461 1.00 0.00 C ATOM 0 H LEU A 147 11.653 0.875 5.753 1.00 0.00 H new ATOM 0 HA LEU A 147 10.724 -1.645 6.842 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.052 -0.359 5.978 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.002 0.181 4.608 1.00 0.00 H new ATOM 0 HG LEU A 147 9.858 -2.164 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.083 -3.631 4.540 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.369 -3.363 5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.815 -2.508 5.895 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.562 -1.890 2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.261 -0.653 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.472 -0.361 2.818 1.00 0.00 H new ATOM 269 N ILE A 148 12.700 -1.550 4.237 1.00 0.00 N ATOM 270 CA ILE A 148 13.565 -2.364 3.400 1.00 0.00 C ATOM 271 C ILE A 148 14.624 -3.039 4.272 1.00 0.00 C ATOM 272 O ILE A 148 14.588 -4.252 4.472 1.00 0.00 O ATOM 273 CB ILE A 148 14.149 -1.525 2.260 1.00 0.00 C ATOM 274 CG1 ILE A 148 13.043 -0.809 1.483 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.031 -2.381 1.347 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.557 -0.314 0.129 1.00 0.00 C ATOM 0 H ILE A 148 12.766 -0.546 4.069 1.00 0.00 H new ATOM 0 HA ILE A 148 12.994 -3.159 2.921 1.00 0.00 H new ATOM 0 HB ILE A 148 14.786 -0.754 2.694 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.203 -1.487 1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.672 0.034 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.434 -1.762 0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.852 -2.804 1.926 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.436 -3.188 0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.751 0.191 -0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.381 0.382 0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.905 -1.162 -0.460 1.00 0.00 H new ATOM 283 N ARG A 149 15.543 -2.224 4.770 1.00 0.00 N ATOM 284 CA ARG A 149 16.610 -2.728 5.617 1.00 0.00 C ATOM 285 C ARG A 149 16.062 -3.757 6.606 1.00 0.00 C ATOM 286 O ARG A 149 16.603 -4.856 6.729 1.00 0.00 O ATOM 287 CB ARG A 149 17.281 -1.592 6.392 1.00 0.00 C ATOM 288 CG ARG A 149 18.802 -1.648 6.243 1.00 0.00 C ATOM 289 CD ARG A 149 19.480 -0.607 7.134 1.00 0.00 C ATOM 290 NE ARG A 149 20.605 0.025 6.409 1.00 0.00 N ATOM 291 CZ ARG A 149 20.456 0.874 5.384 1.00 0.00 C ATOM 292 NH1 ARG A 149 20.087 0.414 4.181 1.00 0.00 N ATOM 293 NH2 ARG A 149 20.677 2.184 5.561 1.00 0.00 N ATOM 0 H ARG A 149 15.570 -1.218 4.603 1.00 0.00 H new ATOM 0 HA ARG A 149 17.351 -3.199 4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.912 -0.633 6.029 1.00 0.00 H new ATOM 0 HB3 ARG A 149 17.013 -1.659 7.446 1.00 0.00 H new ATOM 0 HG2 ARG A 149 19.160 -2.644 6.505 1.00 0.00 H new ATOM 0 HG3 ARG A 149 19.075 -1.474 5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 149 18.758 0.152 7.434 1.00 0.00 H new ATOM 0 HD3 ARG A 149 19.844 -1.079 8.046 1.00 0.00 H new ATOM 0 HE ARG A 149 21.554 -0.200 6.709 1.00 0.00 H new ATOM 0 HH11 ARG A 149 19.919 -0.583 4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 149 19.974 1.061 3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 149 20.959 2.535 6.476 1.00 0.00 H new ATOM 0 HH22 ARG A 149 20.563 2.830 4.780 1.00 0.00 H new ATOM 305 N HIS A 150 14.994 -3.368 7.286 1.00 0.00 N ATOM 306 CA HIS A 150 14.366 -4.243 8.261 1.00 0.00 C ATOM 307 C HIS A 150 14.285 -5.663 7.698 1.00 0.00 C ATOM 308 O HIS A 150 14.597 -6.629 8.392 1.00 0.00 O ATOM 309 CB HIS A 150 13.002 -3.695 8.685 1.00 0.00 C ATOM 310 CG HIS A 150 12.047 -4.749 9.193 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.157 -5.317 10.450 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.965 -5.331 8.601 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.181 -6.200 10.597 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.443 -6.208 9.450 1.00 0.00 N ATOM 0 H HIS A 150 14.547 -2.457 7.181 1.00 0.00 H new ATOM 0 HA HIS A 150 14.974 -4.281 9.165 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.149 -2.947 9.464 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.547 -3.186 7.836 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.869 -5.094 11.145 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.595 -5.115 7.609 1.00 0.00 H new ATOM 0 HE1 HIS A 150 11.001 -6.807 11.472 1.00 0.00 H new ATOM 322 N ALA A 151 13.865 -5.746 6.444 1.00 0.00 N ATOM 323 CA ALA A 151 13.739 -7.032 5.780 1.00 0.00 C ATOM 324 C ALA A 151 15.120 -7.682 5.671 1.00 0.00 C ATOM 325 O ALA A 151 15.328 -8.790 6.162 1.00 0.00 O ATOM 326 CB ALA A 151 13.076 -6.839 4.414 1.00 0.00 C ATOM 0 H ALA A 151 13.608 -4.943 5.870 1.00 0.00 H new ATOM 0 HA ALA A 151 13.104 -7.702 6.359 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.982 -7.804 3.916 1.00 0.00 H new ATOM 0 HB2 ALA A 151 12.087 -6.402 4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.687 -6.174 3.804 1.00 0.00 H new ATOM 332 N GLN A 152 16.027 -6.965 5.025 1.00 0.00 N ATOM 333 CA GLN A 152 17.382 -7.458 4.845 1.00 0.00 C ATOM 334 C GLN A 152 18.067 -7.630 6.203 1.00 0.00 C ATOM 335 O GLN A 152 19.212 -8.077 6.271 1.00 0.00 O ATOM 336 CB GLN A 152 18.188 -6.527 3.938 1.00 0.00 C ATOM 337 CG GLN A 152 17.878 -6.795 2.464 1.00 0.00 C ATOM 338 CD GLN A 152 18.380 -5.651 1.581 1.00 0.00 C ATOM 339 OE1 GLN A 152 19.095 -5.848 0.611 1.00 0.00 O ATOM 340 NE2 GLN A 152 17.966 -4.448 1.968 1.00 0.00 N ATOM 0 H GLN A 152 15.850 -6.046 4.619 1.00 0.00 H new ATOM 0 HA GLN A 152 17.333 -8.432 4.358 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.958 -5.489 4.179 1.00 0.00 H new ATOM 0 HB3 GLN A 152 19.253 -6.668 4.121 1.00 0.00 H new ATOM 0 HG2 GLN A 152 18.345 -7.730 2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.803 -6.917 2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 152 17.369 -4.354 2.790 1.00 0.00 H new ATOM 0 HE22 GLN A 152 18.246 -3.619 1.443 1.00 0.00 H new ATOM 348 N LYS A 153 17.340 -7.268 7.248 1.00 0.00 N ATOM 349 CA LYS A 153 17.863 -7.376 8.598 1.00 0.00 C ATOM 350 C LYS A 153 17.158 -8.524 9.323 1.00 0.00 C ATOM 351 O LYS A 153 17.793 -9.508 9.701 1.00 0.00 O ATOM 352 CB LYS A 153 17.758 -6.033 9.324 1.00 0.00 C ATOM 353 CG LYS A 153 18.995 -5.779 10.189 1.00 0.00 C ATOM 354 CD LYS A 153 19.159 -4.287 10.486 1.00 0.00 C ATOM 355 CE LYS A 153 20.615 -3.950 10.814 1.00 0.00 C ATOM 356 NZ LYS A 153 20.908 -2.539 10.477 1.00 0.00 N ATOM 0 H LYS A 153 16.391 -6.899 7.187 1.00 0.00 H new ATOM 0 HA LYS A 153 18.926 -7.617 8.576 1.00 0.00 H new ATOM 0 HB2 LYS A 153 17.648 -5.229 8.596 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.865 -6.022 9.948 1.00 0.00 H new ATOM 0 HG2 LYS A 153 18.909 -6.332 11.124 1.00 0.00 H new ATOM 0 HG3 LYS A 153 19.883 -6.152 9.678 1.00 0.00 H new ATOM 0 HD2 LYS A 153 18.832 -3.703 9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 153 18.520 -4.007 11.323 1.00 0.00 H new ATOM 0 HE2 LYS A 153 20.805 -4.124 11.873 1.00 0.00 H new ATOM 0 HE3 LYS A 153 21.281 -4.609 10.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 21.867 -2.297 10.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 20.844 -2.408 9.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 20.219 -1.919 10.948 1.00 0.00 H new ATOM 370 N ILE A 154 15.855 -8.359 9.498 1.00 0.00 N ATOM 371 CA ILE A 154 15.056 -9.369 10.171 1.00 0.00 C ATOM 372 C ILE A 154 14.824 -10.546 9.222 1.00 0.00 C ATOM 373 O ILE A 154 15.479 -11.581 9.339 1.00 0.00 O ATOM 374 CB ILE A 154 13.765 -8.755 10.717 1.00 0.00 C ATOM 375 CG1 ILE A 154 14.029 -7.985 12.012 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.683 -9.822 10.894 1.00 0.00 C ATOM 377 CD1 ILE A 154 13.136 -8.497 13.145 1.00 0.00 C ATOM 0 H ILE A 154 15.333 -7.541 9.185 1.00 0.00 H new ATOM 0 HA ILE A 154 15.588 -9.759 11.039 1.00 0.00 H new ATOM 0 HB ILE A 154 13.392 -8.037 9.987 1.00 0.00 H new ATOM 0 HG12 ILE A 154 15.077 -8.089 12.294 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.846 -6.922 11.852 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.776 -9.359 11.283 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.469 -10.287 9.931 1.00 0.00 H new ATOM 0 HG23 ILE A 154 13.032 -10.581 11.594 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.343 -7.933 14.055 1.00 0.00 H new ATOM 0 HD12 ILE A 154 12.089 -8.369 12.869 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.339 -9.554 13.319 1.00 0.00 H new ATOM 384 N HIS A 155 13.891 -10.348 8.303 1.00 0.00 N ATOM 385 CA HIS A 155 13.564 -11.380 7.334 1.00 0.00 C ATOM 386 C HIS A 155 14.688 -11.490 6.301 1.00 0.00 C ATOM 387 O HIS A 155 15.526 -12.388 6.382 1.00 0.00 O ATOM 388 CB HIS A 155 12.199 -11.116 6.697 1.00 0.00 C ATOM 389 CG HIS A 155 11.212 -10.441 7.619 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.622 -11.089 8.690 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.718 -9.169 7.619 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.811 -10.237 9.300 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.872 -9.048 8.634 1.00 0.00 N ATOM 0 H HIS A 155 13.351 -9.488 8.209 1.00 0.00 H new ATOM 0 HA HIS A 155 13.485 -12.343 7.838 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.337 -10.495 5.811 1.00 0.00 H new ATOM 0 HB3 HIS A 155 11.777 -12.063 6.360 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.784 -12.058 8.963 1.00 0.00 H new ATOM 0 HD2 HIS A 155 10.972 -8.393 6.913 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.208 -10.447 10.171 1.00 0.00 H new ATOM 401 N SER A 156 14.672 -10.563 5.355 1.00 0.00 N ATOM 402 CA SER A 156 15.679 -10.543 4.308 1.00 0.00 C ATOM 403 C SER A 156 15.283 -9.545 3.219 1.00 0.00 C ATOM 404 O SER A 156 14.306 -8.812 3.369 1.00 0.00 O ATOM 405 CB SER A 156 15.874 -11.936 3.705 1.00 0.00 C ATOM 406 OG SER A 156 16.605 -11.891 2.483 1.00 0.00 O ATOM 0 H SER A 156 13.977 -9.819 5.292 1.00 0.00 H new ATOM 0 HA SER A 156 16.625 -10.232 4.750 1.00 0.00 H new ATOM 0 HB2 SER A 156 16.400 -12.570 4.419 1.00 0.00 H new ATOM 0 HB3 SER A 156 14.901 -12.394 3.529 1.00 0.00 H new ATOM 0 HG SER A 156 16.710 -12.800 2.131 1.00 0.00 H new ATOM 412 N GLY A 157 16.061 -9.547 2.147 1.00 0.00 N ATOM 413 CA GLY A 157 15.804 -8.650 1.034 1.00 0.00 C ATOM 414 C GLY A 157 15.152 -9.396 -0.132 1.00 0.00 C ATOM 415 O GLY A 157 14.450 -10.385 0.074 1.00 0.00 O ATOM 0 H GLY A 157 16.870 -10.156 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 157 15.154 -7.838 1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 157 16.739 -8.197 0.704 1.00 0.00 H new ATOM 419 N ASN A 158 15.407 -8.893 -1.331 1.00 0.00 N ATOM 420 CA ASN A 158 14.853 -9.499 -2.530 1.00 0.00 C ATOM 421 C ASN A 158 15.989 -10.076 -3.377 1.00 0.00 C ATOM 422 O ASN A 158 17.009 -9.420 -3.583 1.00 0.00 O ATOM 423 CB ASN A 158 14.109 -8.465 -3.378 1.00 0.00 C ATOM 424 CG ASN A 158 13.314 -7.501 -2.494 1.00 0.00 C ATOM 425 OD1 ASN A 158 12.890 -8.039 -1.354 1.00 0.00 O flip ATOM 426 ND2 ASN A 158 13.099 -6.348 -2.826 1.00 0.00 N flip ATOM 0 H ASN A 158 15.990 -8.073 -1.498 1.00 0.00 H new ATOM 0 HA ASN A 158 14.158 -10.280 -2.222 1.00 0.00 H new ATOM 0 HB2 ASN A 158 14.822 -7.905 -3.983 1.00 0.00 H new ATOM 0 HB3 ASN A 158 13.434 -8.972 -4.068 1.00 0.00 H new ATOM 0 HD21 ASN A 158 13.454 -5.999 -3.716 1.00 0.00 H new ATOM 0 HD22 ASN A 158 12.564 -5.732 -2.214 1.00 0.00 H new ATOM 432 N LEU A 159 15.776 -11.297 -3.844 1.00 0.00 N ATOM 433 CA LEU A 159 16.769 -11.970 -4.663 1.00 0.00 C ATOM 434 C LEU A 159 16.063 -12.865 -5.682 1.00 0.00 C ATOM 435 O LEU A 159 15.312 -12.379 -6.526 1.00 0.00 O ATOM 436 CB LEU A 159 17.775 -12.714 -3.783 1.00 0.00 C ATOM 437 CG LEU A 159 19.117 -13.052 -4.436 1.00 0.00 C ATOM 438 CD1 LEU A 159 19.666 -11.852 -5.211 1.00 0.00 C ATOM 439 CD2 LEU A 159 20.116 -13.570 -3.399 1.00 0.00 C ATOM 0 H LEU A 159 14.929 -11.838 -3.670 1.00 0.00 H new ATOM 0 HA LEU A 159 17.352 -11.243 -5.228 1.00 0.00 H new ATOM 0 HB2 LEU A 159 17.967 -12.111 -2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 159 17.315 -13.642 -3.444 1.00 0.00 H new ATOM 0 HG LEU A 159 18.955 -13.854 -5.156 1.00 0.00 H new ATOM 0 HD11 LEU A 159 20.620 -12.118 -5.666 1.00 0.00 H new ATOM 0 HD12 LEU A 159 18.959 -11.568 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 159 19.810 -11.014 -4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 159 21.061 -13.803 -3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 159 20.280 -12.806 -2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 159 19.719 -14.470 -2.930 1.00 0.00 H new TER 447 LEU A 159 HETATM 448 ZN ZN A 160 8.841 -7.364 9.101 1.00 0.00 ZN