USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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+ -125:sc= -0.31 (180deg=-0.578) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN :FLIP amide:sc= -3.53! C(o=-4.1!,f=-3.5!) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= -0.0534 K(o=-0.053,f=-1.5!) USER MOD Single : A 153 LYS NZ :NH3+ 147:sc= -0.484 (180deg=-1.95!) USER MOD Single : A 156 SER OG : rot 180:sc= 0 USER MOD Single : A 158 ASN : amide:sc=-0.00857 K(o=-0.0086,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 130 -1.463 1.051 3.605 1.00 0.00 N ATOM 2 CA LYS A 130 -1.020 2.140 2.752 1.00 0.00 C ATOM 3 C LYS A 130 0.047 2.956 3.486 1.00 0.00 C ATOM 4 O LYS A 130 0.307 4.105 3.132 1.00 0.00 O ATOM 5 CB LYS A 130 -2.215 2.972 2.282 1.00 0.00 C ATOM 6 CG LYS A 130 -1.814 3.915 1.145 1.00 0.00 C ATOM 7 CD LYS A 130 -2.340 3.407 -0.199 1.00 0.00 C ATOM 8 CE LYS A 130 -1.719 2.054 -0.555 1.00 0.00 C ATOM 9 NZ LYS A 130 -0.256 2.187 -0.734 1.00 0.00 N ATOM 0 HA LYS A 130 -0.556 1.750 1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.014 2.310 1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.611 3.551 3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -2.207 4.913 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.728 4.002 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.425 3.313 -0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.113 4.132 -0.980 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.931 1.331 0.233 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.170 1.670 -1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.014 1.824 -1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.013 3.189 -0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.235 1.642 0.003 1.00 0.00 H new ATOM 23 N ALA A 131 0.633 2.330 4.495 1.00 0.00 N ATOM 24 CA ALA A 131 1.665 2.984 5.283 1.00 0.00 C ATOM 25 C ALA A 131 2.815 2.003 5.521 1.00 0.00 C ATOM 26 O ALA A 131 2.588 0.853 5.893 1.00 0.00 O ATOM 27 CB ALA A 131 1.061 3.501 6.589 1.00 0.00 C ATOM 0 H ALA A 131 0.414 1.377 4.786 1.00 0.00 H new ATOM 0 HA ALA A 131 2.069 3.844 4.749 1.00 0.00 H new ATOM 0 HB1 ALA A 131 1.835 3.991 7.179 1.00 0.00 H new ATOM 0 HB2 ALA A 131 0.268 4.215 6.366 1.00 0.00 H new ATOM 0 HB3 ALA A 131 0.648 2.666 7.155 1.00 0.00 H new ATOM 33 N TYR A 132 4.026 2.495 5.299 1.00 0.00 N ATOM 34 CA TYR A 132 5.212 1.676 5.484 1.00 0.00 C ATOM 35 C TYR A 132 5.067 0.773 6.710 1.00 0.00 C ATOM 36 O TYR A 132 5.454 1.152 7.815 1.00 0.00 O ATOM 37 CB TYR A 132 6.365 2.654 5.719 1.00 0.00 C ATOM 38 CG TYR A 132 6.500 3.729 4.639 1.00 0.00 C ATOM 39 CD1 TYR A 132 6.997 3.397 3.394 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.125 5.029 4.908 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.124 4.409 2.378 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.252 6.041 3.891 1.00 0.00 C ATOM 43 CZ TYR A 132 6.745 5.681 2.676 1.00 0.00 C ATOM 44 OH TYR A 132 6.865 6.636 1.716 1.00 0.00 O ATOM 0 H TYR A 132 4.211 3.450 4.993 1.00 0.00 H new ATOM 0 HA TYR A 132 5.377 1.035 4.618 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.225 3.140 6.685 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.298 2.093 5.777 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.290 2.379 3.183 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.736 5.288 5.882 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.512 4.164 1.400 1.00 0.00 H new ATOM 0 HE2 TYR A 132 5.962 7.062 4.089 1.00 0.00 H new ATOM 0 HH TYR A 132 6.556 7.496 2.070 1.00 0.00 H new ATOM 54 N ALA A 133 4.509 -0.405 6.474 1.00 0.00 N ATOM 55 CA ALA A 133 4.309 -1.367 7.546 1.00 0.00 C ATOM 56 C ALA A 133 4.662 -2.767 7.041 1.00 0.00 C ATOM 57 O ALA A 133 4.079 -3.245 6.069 1.00 0.00 O ATOM 58 CB ALA A 133 2.868 -1.275 8.051 1.00 0.00 C ATOM 0 H ALA A 133 4.189 -0.716 5.557 1.00 0.00 H new ATOM 0 HA ALA A 133 4.964 -1.146 8.388 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.717 -1.996 8.855 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.677 -0.269 8.425 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.181 -1.494 7.233 1.00 0.00 H new ATOM 64 N CYS A 134 5.614 -3.385 7.724 1.00 0.00 N ATOM 65 CA CYS A 134 6.052 -4.721 7.358 1.00 0.00 C ATOM 66 C CYS A 134 4.904 -5.694 7.630 1.00 0.00 C ATOM 67 O CYS A 134 4.506 -5.885 8.779 1.00 0.00 O ATOM 68 CB CYS A 134 7.328 -5.121 8.100 1.00 0.00 C ATOM 69 SG CYS A 134 8.091 -6.576 7.293 1.00 0.00 S ATOM 0 H CYS A 134 6.095 -2.985 8.530 1.00 0.00 H new ATOM 0 HA CYS A 134 6.304 -4.746 6.298 1.00 0.00 H new ATOM 0 HB2 CYS A 134 8.031 -4.288 8.107 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.097 -5.351 9.140 1.00 0.00 H new ATOM 74 N GLY A 135 4.402 -6.284 6.556 1.00 0.00 N ATOM 75 CA GLY A 135 3.308 -7.233 6.665 1.00 0.00 C ATOM 76 C GLY A 135 3.799 -8.578 7.206 1.00 0.00 C ATOM 77 O GLY A 135 3.032 -9.537 7.284 1.00 0.00 O ATOM 0 H GLY A 135 4.733 -6.123 5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.538 -6.831 7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.848 -7.377 5.687 1.00 0.00 H new ATOM 81 N LEU A 136 5.073 -8.604 7.566 1.00 0.00 N ATOM 82 CA LEU A 136 5.676 -9.815 8.096 1.00 0.00 C ATOM 83 C LEU A 136 5.655 -9.761 9.625 1.00 0.00 C ATOM 84 O LEU A 136 5.032 -10.602 10.272 1.00 0.00 O ATOM 85 CB LEU A 136 7.073 -10.021 7.507 1.00 0.00 C ATOM 86 CG LEU A 136 7.137 -10.235 5.993 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.902 -9.099 5.311 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.726 -11.606 5.657 1.00 0.00 C ATOM 0 H LEU A 136 5.705 -7.806 7.501 1.00 0.00 H new ATOM 0 HA LEU A 136 5.099 -10.690 7.798 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.683 -9.153 7.758 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.528 -10.882 7.995 1.00 0.00 H new ATOM 0 HG LEU A 136 6.120 -10.218 5.602 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.933 -9.275 4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.400 -8.152 5.509 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.919 -9.059 5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.760 -11.732 4.575 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.735 -11.678 6.063 1.00 0.00 H new ATOM 0 HD23 LEU A 136 7.103 -12.387 6.094 1.00 0.00 H new ATOM 96 N CYS A 137 6.345 -8.763 10.159 1.00 0.00 N ATOM 97 CA CYS A 137 6.414 -8.589 11.600 1.00 0.00 C ATOM 98 C CYS A 137 5.290 -7.641 12.024 1.00 0.00 C ATOM 99 O CYS A 137 4.939 -7.575 13.201 1.00 0.00 O ATOM 100 CB CYS A 137 7.787 -8.080 12.043 1.00 0.00 C ATOM 101 SG CYS A 137 8.197 -6.533 11.156 1.00 0.00 S ATOM 0 H CYS A 137 6.861 -8.067 9.620 1.00 0.00 H new ATOM 0 HA CYS A 137 6.280 -9.552 12.092 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.789 -7.904 13.119 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.546 -8.836 11.843 1.00 0.00 H new ATOM 106 N ASN A 138 4.757 -6.930 11.041 1.00 0.00 N ATOM 107 CA ASN A 138 3.680 -5.989 11.296 1.00 0.00 C ATOM 108 C ASN A 138 4.274 -4.613 11.603 1.00 0.00 C ATOM 109 O ASN A 138 3.579 -3.600 11.522 1.00 0.00 O ATOM 110 CB ASN A 138 2.845 -6.422 12.503 1.00 0.00 C ATOM 111 CG ASN A 138 2.539 -7.921 12.448 1.00 0.00 C ATOM 112 OD1 ASN A 138 2.674 -8.543 13.615 1.00 0.00 O flip ATOM 113 ND2 ASN A 138 2.202 -8.474 11.415 1.00 0.00 N flip ATOM 0 H ASN A 138 5.051 -6.987 10.066 1.00 0.00 H new ATOM 0 HA ASN A 138 3.045 -5.955 10.411 1.00 0.00 H new ATOM 0 HB2 ASN A 138 3.381 -6.190 13.423 1.00 0.00 H new ATOM 0 HB3 ASN A 138 1.913 -5.857 12.527 1.00 0.00 H new ATOM 0 HD21 ASN A 138 2.118 -7.936 10.553 1.00 0.00 H new ATOM 0 HD22 ASN A 138 2.004 -9.475 11.413 1.00 0.00 H new ATOM 119 N ARG A 139 5.553 -4.619 11.950 1.00 0.00 N ATOM 120 CA ARG A 139 6.248 -3.383 12.268 1.00 0.00 C ATOM 121 C ARG A 139 5.977 -2.329 11.193 1.00 0.00 C ATOM 122 O ARG A 139 5.675 -2.667 10.049 1.00 0.00 O ATOM 123 CB ARG A 139 7.756 -3.613 12.379 1.00 0.00 C ATOM 124 CG ARG A 139 8.104 -4.360 13.668 1.00 0.00 C ATOM 125 CD ARG A 139 9.189 -3.621 14.454 1.00 0.00 C ATOM 126 NE ARG A 139 10.513 -4.221 14.175 1.00 0.00 N ATOM 127 CZ ARG A 139 11.524 -4.252 15.054 1.00 0.00 C ATOM 128 NH1 ARG A 139 11.363 -3.732 16.279 1.00 0.00 N ATOM 129 NH2 ARG A 139 12.695 -4.803 14.709 1.00 0.00 N ATOM 0 H ARG A 139 6.126 -5.460 12.018 1.00 0.00 H new ATOM 0 HA ARG A 139 5.874 -3.030 13.229 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.105 -4.184 11.518 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.276 -2.655 12.358 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.211 -4.465 14.284 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.446 -5.367 13.428 1.00 0.00 H new ATOM 0 HD2 ARG A 139 9.194 -2.566 14.180 1.00 0.00 H new ATOM 0 HD3 ARG A 139 8.975 -3.672 15.522 1.00 0.00 H new ATOM 0 HE ARG A 139 10.665 -4.637 13.256 1.00 0.00 H new ATOM 0 HH11 ARG A 139 10.471 -3.313 16.542 1.00 0.00 H new ATOM 0 HH12 ARG A 139 12.132 -3.756 16.948 1.00 0.00 H new ATOM 0 HH21 ARG A 139 12.817 -5.199 13.777 1.00 0.00 H new ATOM 0 HH22 ARG A 139 13.464 -4.826 15.378 1.00 0.00 H new ATOM 141 N ALA A 140 6.092 -1.073 11.598 1.00 0.00 N ATOM 142 CA ALA A 140 5.864 0.033 10.684 1.00 0.00 C ATOM 143 C ALA A 140 6.850 1.160 10.997 1.00 0.00 C ATOM 144 O ALA A 140 7.072 1.491 12.160 1.00 0.00 O ATOM 145 CB ALA A 140 4.407 0.488 10.788 1.00 0.00 C ATOM 0 H ALA A 140 6.340 -0.797 12.548 1.00 0.00 H new ATOM 0 HA ALA A 140 6.036 -0.279 9.654 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.235 1.318 10.103 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.748 -0.340 10.528 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.199 0.811 11.808 1.00 0.00 H new ATOM 151 N PHE A 141 7.416 1.719 9.937 1.00 0.00 N ATOM 152 CA PHE A 141 8.374 2.801 10.084 1.00 0.00 C ATOM 153 C PHE A 141 7.902 4.054 9.342 1.00 0.00 C ATOM 154 O PHE A 141 6.993 3.986 8.516 1.00 0.00 O ATOM 155 CB PHE A 141 9.689 2.323 9.467 1.00 0.00 C ATOM 156 CG PHE A 141 10.179 0.980 10.012 1.00 0.00 C ATOM 157 CD1 PHE A 141 9.764 -0.180 9.437 1.00 0.00 C ATOM 158 CD2 PHE A 141 11.032 0.946 11.072 1.00 0.00 C ATOM 159 CE1 PHE A 141 10.219 -1.426 9.943 1.00 0.00 C ATOM 160 CE2 PHE A 141 11.487 -0.300 11.578 1.00 0.00 C ATOM 161 CZ PHE A 141 11.070 -1.460 11.003 1.00 0.00 C ATOM 0 H PHE A 141 7.229 1.443 8.973 1.00 0.00 H new ATOM 0 HA PHE A 141 8.489 3.055 11.138 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.564 2.242 8.387 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.456 3.077 9.643 1.00 0.00 H new ATOM 0 HD1 PHE A 141 9.088 -0.154 8.595 1.00 0.00 H new ATOM 0 HD2 PHE A 141 11.363 1.867 11.528 1.00 0.00 H new ATOM 0 HE1 PHE A 141 9.889 -2.347 9.486 1.00 0.00 H new ATOM 0 HE2 PHE A 141 12.164 -0.327 12.419 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.415 -2.408 11.388 1.00 0.00 H new ATOM 171 N THR A 142 8.542 5.169 9.663 1.00 0.00 N ATOM 172 CA THR A 142 8.200 6.435 9.038 1.00 0.00 C ATOM 173 C THR A 142 8.795 6.511 7.630 1.00 0.00 C ATOM 174 O THR A 142 8.273 7.220 6.770 1.00 0.00 O ATOM 175 CB THR A 142 8.673 7.561 9.959 1.00 0.00 C ATOM 176 OG1 THR A 142 7.551 8.434 10.045 1.00 0.00 O ATOM 177 CG2 THR A 142 9.766 8.421 9.320 1.00 0.00 C ATOM 0 H THR A 142 9.296 5.222 10.348 1.00 0.00 H new ATOM 0 HA THR A 142 7.122 6.534 8.908 1.00 0.00 H new ATOM 0 HB THR A 142 9.045 7.135 10.891 1.00 0.00 H new ATOM 0 HG1 THR A 142 7.770 9.192 10.626 1.00 0.00 H new ATOM 0 HG21 THR A 142 10.065 9.205 10.016 1.00 0.00 H new ATOM 0 HG22 THR A 142 10.628 7.797 9.083 1.00 0.00 H new ATOM 0 HG23 THR A 142 9.384 8.874 8.405 1.00 0.00 H new ATOM 183 N ARG A 143 9.879 5.774 7.439 1.00 0.00 N ATOM 184 CA ARG A 143 10.550 5.750 6.150 1.00 0.00 C ATOM 185 C ARG A 143 10.483 4.347 5.543 1.00 0.00 C ATOM 186 O ARG A 143 10.218 3.374 6.247 1.00 0.00 O ATOM 187 CB ARG A 143 12.015 6.171 6.284 1.00 0.00 C ATOM 188 CG ARG A 143 12.176 7.269 7.338 1.00 0.00 C ATOM 189 CD ARG A 143 12.996 6.770 8.528 1.00 0.00 C ATOM 190 NE ARG A 143 14.218 7.592 8.681 1.00 0.00 N ATOM 191 CZ ARG A 143 14.241 8.803 9.252 1.00 0.00 C ATOM 192 NH1 ARG A 143 14.017 8.928 10.567 1.00 0.00 N ATOM 193 NH2 ARG A 143 14.492 9.889 8.508 1.00 0.00 N ATOM 0 H ARG A 143 10.310 5.189 8.155 1.00 0.00 H new ATOM 0 HA ARG A 143 10.039 6.457 5.497 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.622 5.308 6.558 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.384 6.528 5.322 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.664 8.136 6.893 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.194 7.597 7.680 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.398 6.819 9.438 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.267 5.725 8.381 1.00 0.00 H new ATOM 0 HE ARG A 143 15.097 7.212 8.330 1.00 0.00 H new ATOM 0 HH11 ARG A 143 13.829 8.101 11.133 1.00 0.00 H new ATOM 0 HH12 ARG A 143 14.035 9.850 11.002 1.00 0.00 H new ATOM 0 HH21 ARG A 143 14.665 9.793 7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 143 14.510 10.812 8.942 1.00 0.00 H new ATOM 205 N ARG A 144 10.729 4.288 4.242 1.00 0.00 N ATOM 206 CA ARG A 144 10.700 3.020 3.533 1.00 0.00 C ATOM 207 C ARG A 144 12.000 2.249 3.770 1.00 0.00 C ATOM 208 O ARG A 144 11.978 1.037 3.981 1.00 0.00 O ATOM 209 CB ARG A 144 10.508 3.235 2.030 1.00 0.00 C ATOM 210 CG ARG A 144 9.660 2.117 1.420 1.00 0.00 C ATOM 211 CD ARG A 144 10.448 0.807 1.347 1.00 0.00 C ATOM 212 NE ARG A 144 9.695 -0.194 0.559 1.00 0.00 N ATOM 213 CZ ARG A 144 10.131 -1.436 0.310 1.00 0.00 C ATOM 214 NH1 ARG A 144 10.993 -1.654 -0.694 1.00 0.00 N ATOM 215 NH2 ARG A 144 9.707 -2.460 1.062 1.00 0.00 N ATOM 0 H ARG A 144 10.949 5.097 3.661 1.00 0.00 H new ATOM 0 HA ARG A 144 9.858 2.444 3.917 1.00 0.00 H new ATOM 0 HB2 ARG A 144 10.027 4.198 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.479 3.270 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 144 8.760 1.971 2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 144 9.335 2.406 0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 144 11.422 0.984 0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.632 0.427 2.352 1.00 0.00 H new ATOM 0 HE ARG A 144 8.787 0.079 0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 144 11.316 -0.875 -1.267 1.00 0.00 H new ATOM 0 HH12 ARG A 144 11.326 -2.599 -0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 144 9.051 -2.295 1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 144 10.040 -3.405 0.871 1.00 0.00 H new ATOM 227 N ASP A 145 13.102 2.984 3.726 1.00 0.00 N ATOM 228 CA ASP A 145 14.409 2.384 3.934 1.00 0.00 C ATOM 229 C ASP A 145 14.371 1.507 5.187 1.00 0.00 C ATOM 230 O ASP A 145 14.891 0.393 5.186 1.00 0.00 O ATOM 231 CB ASP A 145 15.481 3.457 4.140 1.00 0.00 C ATOM 232 CG ASP A 145 15.555 4.033 5.556 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.557 4.666 5.963 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.608 3.827 6.197 1.00 0.00 O ATOM 0 H ASP A 145 13.117 3.989 3.550 1.00 0.00 H new ATOM 0 HA ASP A 145 14.653 1.794 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.452 3.033 3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.296 4.273 3.441 1.00 0.00 H new ATOM 239 N LEU A 146 13.749 2.044 6.227 1.00 0.00 N ATOM 240 CA LEU A 146 13.636 1.325 7.484 1.00 0.00 C ATOM 241 C LEU A 146 12.867 0.023 7.255 1.00 0.00 C ATOM 242 O LEU A 146 13.143 -0.988 7.899 1.00 0.00 O ATOM 243 CB LEU A 146 13.020 2.221 8.560 1.00 0.00 C ATOM 244 CG LEU A 146 14.004 3.070 9.370 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.127 3.604 8.481 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.276 4.192 10.113 1.00 0.00 C ATOM 0 H LEU A 146 13.318 2.969 6.224 1.00 0.00 H new ATOM 0 HA LEU A 146 14.623 1.051 7.856 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.303 2.888 8.082 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.459 1.592 9.251 1.00 0.00 H new ATOM 0 HG LEU A 146 14.467 2.433 10.124 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.812 4.204 9.081 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.669 2.768 8.038 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.702 4.221 7.690 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.997 4.780 10.681 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.769 4.835 9.394 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.543 3.761 10.795 1.00 0.00 H new ATOM 254 N LEU A 147 11.916 0.089 6.334 1.00 0.00 N ATOM 255 CA LEU A 147 11.104 -1.073 6.011 1.00 0.00 C ATOM 256 C LEU A 147 11.942 -2.066 5.203 1.00 0.00 C ATOM 257 O LEU A 147 11.848 -3.275 5.411 1.00 0.00 O ATOM 258 CB LEU A 147 9.813 -0.645 5.310 1.00 0.00 C ATOM 259 CG LEU A 147 9.131 -1.713 4.453 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.680 -2.898 5.307 1.00 0.00 C ATOM 261 CD2 LEU A 147 7.975 -1.114 3.648 1.00 0.00 C ATOM 0 H LEU A 147 11.690 0.929 5.801 1.00 0.00 H new ATOM 0 HA LEU A 147 10.791 -1.585 6.921 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.105 -0.309 6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.034 0.214 4.677 1.00 0.00 H new ATOM 0 HG LEU A 147 9.860 -2.092 3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.199 -3.642 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.546 -3.344 5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.974 -2.554 6.063 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.507 -1.894 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.238 -0.690 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.356 -0.331 2.993 1.00 0.00 H new ATOM 269 N ILE A 148 12.742 -1.519 4.299 1.00 0.00 N ATOM 270 CA ILE A 148 13.596 -2.342 3.459 1.00 0.00 C ATOM 271 C ILE A 148 14.652 -3.027 4.330 1.00 0.00 C ATOM 272 O ILE A 148 14.588 -4.233 4.559 1.00 0.00 O ATOM 273 CB ILE A 148 14.184 -1.513 2.317 1.00 0.00 C ATOM 274 CG1 ILE A 148 13.082 -0.786 1.544 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.052 -2.378 1.401 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.599 -0.284 0.194 1.00 0.00 C ATOM 0 H ILE A 148 12.817 -0.516 4.130 1.00 0.00 H new ATOM 0 HA ILE A 148 13.015 -3.131 2.982 1.00 0.00 H new ATOM 0 HB ILE A 148 14.833 -0.750 2.748 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.239 -1.458 1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.714 0.055 2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.458 -1.763 0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.871 -2.809 1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.447 -3.178 0.975 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.796 0.229 -0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.427 0.407 0.355 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.943 -1.130 -0.401 1.00 0.00 H new ATOM 283 N ARG A 149 15.601 -2.226 4.792 1.00 0.00 N ATOM 284 CA ARG A 149 16.671 -2.739 5.632 1.00 0.00 C ATOM 285 C ARG A 149 16.116 -3.745 6.642 1.00 0.00 C ATOM 286 O ARG A 149 16.803 -4.690 7.024 1.00 0.00 O ATOM 287 CB ARG A 149 17.372 -1.606 6.384 1.00 0.00 C ATOM 288 CG ARG A 149 18.888 -1.672 6.185 1.00 0.00 C ATOM 289 CD ARG A 149 19.295 -1.046 4.850 1.00 0.00 C ATOM 290 NE ARG A 149 20.770 -1.016 4.733 1.00 0.00 N ATOM 291 CZ ARG A 149 21.428 -0.648 3.626 1.00 0.00 C ATOM 292 NH1 ARG A 149 21.031 -1.099 2.429 1.00 0.00 N ATOM 293 NH2 ARG A 149 22.485 0.171 3.716 1.00 0.00 N ATOM 0 H ARG A 149 15.652 -1.225 4.601 1.00 0.00 H new ATOM 0 HA ARG A 149 17.395 -3.232 4.983 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.997 -0.645 6.033 1.00 0.00 H new ATOM 0 HB3 ARG A 149 17.138 -1.670 7.447 1.00 0.00 H new ATOM 0 HG2 ARG A 149 19.388 -1.152 7.002 1.00 0.00 H new ATOM 0 HG3 ARG A 149 19.218 -2.710 6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 149 18.868 -1.618 4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 149 18.896 -0.034 4.777 1.00 0.00 H new ATOM 0 HE ARG A 149 21.320 -1.293 5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 149 20.227 -1.723 2.360 1.00 0.00 H new ATOM 0 HH12 ARG A 149 21.533 -0.818 1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 149 22.788 0.514 4.627 1.00 0.00 H new ATOM 0 HH22 ARG A 149 22.986 0.451 2.873 1.00 0.00 H new ATOM 305 N HIS A 150 14.876 -3.507 7.046 1.00 0.00 N ATOM 306 CA HIS A 150 14.221 -4.380 8.005 1.00 0.00 C ATOM 307 C HIS A 150 14.042 -5.771 7.394 1.00 0.00 C ATOM 308 O HIS A 150 14.399 -6.774 8.009 1.00 0.00 O ATOM 309 CB HIS A 150 12.902 -3.770 8.483 1.00 0.00 C ATOM 310 CG HIS A 150 11.949 -4.768 9.096 1.00 0.00 C ATOM 311 ND1 HIS A 150 11.971 -5.099 10.440 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.947 -5.503 8.534 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.020 -5.994 10.665 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.387 -6.244 9.483 1.00 0.00 N ATOM 0 H HIS A 150 14.308 -2.722 6.726 1.00 0.00 H new ATOM 0 HA HIS A 150 14.847 -4.487 8.891 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.118 -2.992 9.216 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.411 -3.286 7.639 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.610 -4.719 11.138 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.658 -5.485 7.494 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.787 -6.446 11.618 1.00 0.00 H new ATOM 322 N ALA A 151 13.490 -5.787 6.188 1.00 0.00 N ATOM 323 CA ALA A 151 13.260 -7.038 5.487 1.00 0.00 C ATOM 324 C ALA A 151 14.602 -7.725 5.225 1.00 0.00 C ATOM 325 O ALA A 151 14.668 -8.949 5.122 1.00 0.00 O ATOM 326 CB ALA A 151 12.483 -6.765 4.198 1.00 0.00 C ATOM 0 H ALA A 151 13.196 -4.953 5.680 1.00 0.00 H new ATOM 0 HA ALA A 151 12.657 -7.713 6.094 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.310 -7.704 3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.526 -6.304 4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.059 -6.093 3.562 1.00 0.00 H new ATOM 332 N GLN A 152 15.639 -6.907 5.124 1.00 0.00 N ATOM 333 CA GLN A 152 16.976 -7.420 4.875 1.00 0.00 C ATOM 334 C GLN A 152 17.744 -7.560 6.191 1.00 0.00 C ATOM 335 O GLN A 152 18.918 -7.926 6.192 1.00 0.00 O ATOM 336 CB GLN A 152 17.732 -6.526 3.890 1.00 0.00 C ATOM 337 CG GLN A 152 17.310 -6.819 2.449 1.00 0.00 C ATOM 338 CD GLN A 152 17.741 -5.688 1.512 1.00 0.00 C ATOM 339 OE1 GLN A 152 18.205 -4.641 1.932 1.00 0.00 O ATOM 340 NE2 GLN A 152 17.562 -5.957 0.221 1.00 0.00 N ATOM 0 H GLN A 152 15.581 -5.892 5.210 1.00 0.00 H new ATOM 0 HA GLN A 152 16.887 -8.408 4.422 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.540 -5.479 4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 152 18.805 -6.685 3.998 1.00 0.00 H new ATOM 0 HG2 GLN A 152 17.754 -7.758 2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.228 -6.944 2.401 1.00 0.00 H new ATOM 0 HE21 GLN A 152 17.168 -6.854 -0.063 1.00 0.00 H new ATOM 0 HE22 GLN A 152 17.819 -5.266 -0.484 1.00 0.00 H new ATOM 348 N LYS A 153 17.050 -7.260 7.279 1.00 0.00 N ATOM 349 CA LYS A 153 17.652 -7.346 8.598 1.00 0.00 C ATOM 350 C LYS A 153 16.916 -8.405 9.421 1.00 0.00 C ATOM 351 O LYS A 153 17.441 -9.493 9.654 1.00 0.00 O ATOM 352 CB LYS A 153 17.690 -5.969 9.262 1.00 0.00 C ATOM 353 CG LYS A 153 18.417 -6.028 10.607 1.00 0.00 C ATOM 354 CD LYS A 153 18.633 -4.625 11.176 1.00 0.00 C ATOM 355 CE LYS A 153 17.572 -4.289 12.225 1.00 0.00 C ATOM 356 NZ LYS A 153 17.464 -5.378 13.222 1.00 0.00 N ATOM 0 H LYS A 153 16.076 -6.957 7.274 1.00 0.00 H new ATOM 0 HA LYS A 153 18.691 -7.665 8.522 1.00 0.00 H new ATOM 0 HB2 LYS A 153 18.191 -5.258 8.605 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.673 -5.605 9.410 1.00 0.00 H new ATOM 0 HG2 LYS A 153 17.838 -6.625 11.312 1.00 0.00 H new ATOM 0 HG3 LYS A 153 19.379 -6.526 10.483 1.00 0.00 H new ATOM 0 HD2 LYS A 153 19.625 -4.559 11.623 1.00 0.00 H new ATOM 0 HD3 LYS A 153 18.597 -3.892 10.370 1.00 0.00 H new ATOM 0 HE2 LYS A 153 17.829 -3.355 12.725 1.00 0.00 H new ATOM 0 HE3 LYS A 153 16.608 -4.136 11.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 17.224 -4.976 14.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 16.720 -6.043 12.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 18.372 -5.881 13.287 1.00 0.00 H new ATOM 370 N ILE A 154 15.710 -8.049 9.840 1.00 0.00 N ATOM 371 CA ILE A 154 14.895 -8.955 10.633 1.00 0.00 C ATOM 372 C ILE A 154 14.688 -10.258 9.858 1.00 0.00 C ATOM 373 O ILE A 154 15.003 -11.337 10.358 1.00 0.00 O ATOM 374 CB ILE A 154 13.590 -8.275 11.051 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.764 -7.522 12.373 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.441 -9.283 11.112 1.00 0.00 C ATOM 377 CD1 ILE A 154 12.829 -8.081 13.448 1.00 0.00 C ATOM 0 H ILE A 154 15.278 -7.146 9.645 1.00 0.00 H new ATOM 0 HA ILE A 154 15.405 -9.213 11.561 1.00 0.00 H new ATOM 0 HB ILE A 154 13.330 -7.538 10.292 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.798 -7.602 12.708 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.559 -6.462 12.222 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.525 -8.773 11.412 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.300 -9.734 10.130 1.00 0.00 H new ATOM 0 HG23 ILE A 154 12.677 -10.061 11.838 1.00 0.00 H new ATOM 0 HD11 ILE A 154 12.972 -7.529 14.377 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.795 -7.978 13.120 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.054 -9.135 13.613 1.00 0.00 H new ATOM 384 N HIS A 155 14.161 -10.114 8.652 1.00 0.00 N ATOM 385 CA HIS A 155 13.909 -11.267 7.804 1.00 0.00 C ATOM 386 C HIS A 155 15.075 -11.455 6.831 1.00 0.00 C ATOM 387 O HIS A 155 14.870 -11.811 5.673 1.00 0.00 O ATOM 388 CB HIS A 155 12.560 -11.133 7.092 1.00 0.00 C ATOM 389 CG HIS A 155 11.479 -10.503 7.939 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.851 -11.172 8.974 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.926 -9.257 7.893 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.959 -10.358 9.518 1.00 0.00 C ATOM 393 NE2 HIS A 155 10.006 -9.172 8.846 1.00 0.00 N ATOM 0 H HIS A 155 13.901 -9.217 8.241 1.00 0.00 H new ATOM 0 HA HIS A 155 13.845 -12.166 8.417 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.694 -10.536 6.190 1.00 0.00 H new ATOM 0 HB3 HIS A 155 12.229 -12.122 6.774 1.00 0.00 H new ATOM 0 HD1 HIS A 155 11.042 -12.130 9.268 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.192 -8.473 7.199 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.309 -10.592 10.348 1.00 0.00 H new ATOM 401 N SER A 156 16.273 -11.204 7.340 1.00 0.00 N ATOM 402 CA SER A 156 17.473 -11.341 6.531 1.00 0.00 C ATOM 403 C SER A 156 18.689 -10.841 7.311 1.00 0.00 C ATOM 404 O SER A 156 18.742 -10.965 8.534 1.00 0.00 O ATOM 405 CB SER A 156 17.337 -10.579 5.212 1.00 0.00 C ATOM 406 OG SER A 156 17.817 -11.336 4.105 1.00 0.00 O ATOM 0 H SER A 156 16.438 -10.907 8.302 1.00 0.00 H new ATOM 0 HA SER A 156 17.610 -12.397 6.296 1.00 0.00 H new ATOM 0 HB2 SER A 156 16.290 -10.322 5.048 1.00 0.00 H new ATOM 0 HB3 SER A 156 17.889 -9.642 5.277 1.00 0.00 H new ATOM 0 HG SER A 156 17.711 -10.815 3.282 1.00 0.00 H new ATOM 412 N GLY A 157 19.638 -10.283 6.572 1.00 0.00 N ATOM 413 CA GLY A 157 20.851 -9.763 7.180 1.00 0.00 C ATOM 414 C GLY A 157 22.048 -10.665 6.873 1.00 0.00 C ATOM 415 O GLY A 157 22.873 -10.338 6.020 1.00 0.00 O ATOM 0 H GLY A 157 19.591 -10.180 5.558 1.00 0.00 H new ATOM 0 HA2 GLY A 157 21.045 -8.756 6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 157 20.717 -9.685 8.259 1.00 0.00 H new ATOM 419 N ASN A 158 22.106 -11.781 7.583 1.00 0.00 N ATOM 420 CA ASN A 158 23.188 -12.732 7.397 1.00 0.00 C ATOM 421 C ASN A 158 23.109 -13.319 5.987 1.00 0.00 C ATOM 422 O ASN A 158 22.665 -14.451 5.805 1.00 0.00 O ATOM 423 CB ASN A 158 23.086 -13.887 8.396 1.00 0.00 C ATOM 424 CG ASN A 158 23.323 -13.397 9.826 1.00 0.00 C ATOM 425 OD1 ASN A 158 23.550 -12.225 10.079 1.00 0.00 O ATOM 426 ND2 ASN A 158 23.259 -14.357 10.744 1.00 0.00 N ATOM 0 H ASN A 158 21.420 -12.048 8.289 1.00 0.00 H new ATOM 0 HA ASN A 158 24.129 -12.204 7.551 1.00 0.00 H new ATOM 0 HB2 ASN A 158 22.101 -14.349 8.324 1.00 0.00 H new ATOM 0 HB3 ASN A 158 23.817 -14.655 8.145 1.00 0.00 H new ATOM 0 HD21 ASN A 158 23.404 -14.132 11.728 1.00 0.00 H new ATOM 0 HD22 ASN A 158 23.065 -15.318 10.464 1.00 0.00 H new ATOM 432 N LEU A 159 23.547 -12.521 5.022 1.00 0.00 N ATOM 433 CA LEU A 159 23.530 -12.948 3.634 1.00 0.00 C ATOM 434 C LEU A 159 23.958 -14.414 3.550 1.00 0.00 C ATOM 435 O LEU A 159 23.911 -15.018 2.479 1.00 0.00 O ATOM 436 CB LEU A 159 24.380 -12.009 2.776 1.00 0.00 C ATOM 437 CG LEU A 159 23.839 -10.589 2.596 1.00 0.00 C ATOM 438 CD1 LEU A 159 22.310 -10.585 2.560 1.00 0.00 C ATOM 439 CD2 LEU A 159 24.389 -9.653 3.674 1.00 0.00 C ATOM 0 H LEU A 159 23.915 -11.582 5.175 1.00 0.00 H new ATOM 0 HA LEU A 159 22.520 -12.888 3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 159 25.374 -11.944 3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 159 24.499 -12.458 1.790 1.00 0.00 H new ATOM 0 HG LEU A 159 24.184 -10.211 1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 159 21.952 -9.564 2.431 1.00 0.00 H new ATOM 0 HD12 LEU A 159 21.964 -11.198 1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 159 21.923 -10.990 3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 159 23.989 -8.650 3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 159 24.093 -10.018 4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 159 25.477 -9.623 3.610 1.00 0.00 H new TER 447 LEU A 159 HETATM 448 ZN ZN A 160 8.911 -7.420 9.127 1.00 0.00 ZN