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+ 166:sc= -0.122 (180deg=-0.341) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN : amide:sc= -3.71! C(o=-3.7!,f=-3.5!) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 153 LYS NZ :NH3+ -153:sc= -0.115 (180deg=-0.73) USER MOD Single : A 156 SER OG : rot -66:sc= 0.469 USER MOD Single : A 158 ASN : amide:sc= -0.0319 X(o=-0.032,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 130 -1.234 1.991 2.286 1.00 0.00 N ATOM 2 CA LYS A 130 -0.123 1.056 2.239 1.00 0.00 C ATOM 3 C LYS A 130 1.054 1.627 3.033 1.00 0.00 C ATOM 4 O LYS A 130 2.210 1.412 2.676 1.00 0.00 O ATOM 5 CB LYS A 130 0.224 0.708 0.790 1.00 0.00 C ATOM 6 CG LYS A 130 -1.036 0.371 -0.010 1.00 0.00 C ATOM 7 CD LYS A 130 -0.985 -1.066 -0.533 1.00 0.00 C ATOM 8 CE LYS A 130 -0.437 -1.111 -1.961 1.00 0.00 C ATOM 9 NZ LYS A 130 0.907 -0.496 -2.019 1.00 0.00 N ATOM 0 HA LYS A 130 -0.399 0.113 2.712 1.00 0.00 H new ATOM 0 HB2 LYS A 130 0.741 1.547 0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 130 0.909 -0.139 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.916 0.502 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.136 1.063 -0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -0.358 -1.672 0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.984 -1.501 -0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.386 -2.144 -2.305 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.114 -0.584 -2.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 1.362 -0.740 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.819 0.538 -1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 1.486 -0.852 -1.232 1.00 0.00 H new ATOM 23 N ALA A 131 0.716 2.345 4.094 1.00 0.00 N ATOM 24 CA ALA A 131 1.731 2.950 4.941 1.00 0.00 C ATOM 25 C ALA A 131 2.837 1.928 5.213 1.00 0.00 C ATOM 26 O ALA A 131 2.563 0.741 5.380 1.00 0.00 O ATOM 27 CB ALA A 131 1.082 3.462 6.228 1.00 0.00 C ATOM 0 H ALA A 131 -0.245 2.521 4.387 1.00 0.00 H new ATOM 0 HA ALA A 131 2.187 3.805 4.443 1.00 0.00 H new ATOM 0 HB1 ALA A 131 1.843 3.916 6.863 1.00 0.00 H new ATOM 0 HB2 ALA A 131 0.324 4.205 5.982 1.00 0.00 H new ATOM 0 HB3 ALA A 131 0.617 2.630 6.757 1.00 0.00 H new ATOM 33 N TYR A 132 4.064 2.428 5.248 1.00 0.00 N ATOM 34 CA TYR A 132 5.213 1.573 5.496 1.00 0.00 C ATOM 35 C TYR A 132 4.990 0.701 6.733 1.00 0.00 C ATOM 36 O TYR A 132 5.374 1.078 7.839 1.00 0.00 O ATOM 37 CB TYR A 132 6.390 2.515 5.755 1.00 0.00 C ATOM 38 CG TYR A 132 6.523 3.643 4.729 1.00 0.00 C ATOM 39 CD1 TYR A 132 6.991 3.368 3.460 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.177 4.934 5.073 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.115 4.429 2.494 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.302 5.994 4.107 1.00 0.00 C ATOM 43 CZ TYR A 132 6.765 5.689 2.865 1.00 0.00 C ATOM 44 OH TYR A 132 6.884 6.691 1.953 1.00 0.00 O ATOM 0 H TYR A 132 4.287 3.413 5.109 1.00 0.00 H new ATOM 0 HA TYR A 132 5.388 0.908 4.650 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.281 2.952 6.748 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.312 1.934 5.762 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.264 2.358 3.192 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.813 5.149 6.067 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.478 4.228 1.497 1.00 0.00 H new ATOM 0 HE2 TYR A 132 6.034 7.009 4.363 1.00 0.00 H new ATOM 0 HH TYR A 132 6.597 7.537 2.357 1.00 0.00 H new ATOM 54 N ALA A 133 4.371 -0.448 6.504 1.00 0.00 N ATOM 55 CA ALA A 133 4.093 -1.376 7.587 1.00 0.00 C ATOM 56 C ALA A 133 4.423 -2.799 7.130 1.00 0.00 C ATOM 57 O ALA A 133 3.679 -3.392 6.351 1.00 0.00 O ATOM 58 CB ALA A 133 2.635 -1.228 8.025 1.00 0.00 C ATOM 0 H ALA A 133 4.054 -0.757 5.585 1.00 0.00 H new ATOM 0 HA ALA A 133 4.717 -1.154 8.453 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.427 -1.924 8.837 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.460 -0.208 8.367 1.00 0.00 H new ATOM 0 HB3 ALA A 133 1.978 -1.446 7.183 1.00 0.00 H new ATOM 64 N CYS A 134 5.538 -3.304 7.634 1.00 0.00 N ATOM 65 CA CYS A 134 5.976 -4.646 7.287 1.00 0.00 C ATOM 66 C CYS A 134 4.840 -5.619 7.608 1.00 0.00 C ATOM 67 O CYS A 134 4.502 -5.823 8.773 1.00 0.00 O ATOM 68 CB CYS A 134 7.270 -5.024 8.010 1.00 0.00 C ATOM 69 SG CYS A 134 8.048 -6.463 7.189 1.00 0.00 S ATOM 0 H CYS A 134 6.152 -2.809 8.280 1.00 0.00 H new ATOM 0 HA CYS A 134 6.205 -4.692 6.222 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.958 -4.178 8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.058 -5.260 9.053 1.00 0.00 H new ATOM 74 N GLY A 135 4.281 -6.194 6.553 1.00 0.00 N ATOM 75 CA GLY A 135 3.189 -7.141 6.707 1.00 0.00 C ATOM 76 C GLY A 135 3.696 -8.476 7.258 1.00 0.00 C ATOM 77 O GLY A 135 2.924 -9.422 7.410 1.00 0.00 O ATOM 0 H GLY A 135 4.564 -6.022 5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.437 -6.728 7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.703 -7.301 5.745 1.00 0.00 H new ATOM 81 N LEU A 136 4.989 -8.510 7.543 1.00 0.00 N ATOM 82 CA LEU A 136 5.607 -9.713 8.074 1.00 0.00 C ATOM 83 C LEU A 136 5.621 -9.642 9.602 1.00 0.00 C ATOM 84 O LEU A 136 4.995 -10.462 10.271 1.00 0.00 O ATOM 85 CB LEU A 136 6.991 -9.922 7.455 1.00 0.00 C ATOM 86 CG LEU A 136 7.018 -10.186 5.948 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.788 -9.088 5.213 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.577 -11.578 5.646 1.00 0.00 C ATOM 0 H LEU A 136 5.626 -7.724 7.416 1.00 0.00 H new ATOM 0 HA LEU A 136 5.025 -10.593 7.801 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.596 -9.039 7.660 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.470 -10.761 7.960 1.00 0.00 H new ATOM 0 HG LEU A 136 5.993 -10.163 5.578 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.792 -9.300 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.308 -8.126 5.390 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.814 -9.055 5.580 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.585 -11.741 4.568 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.593 -11.654 6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.951 -12.333 6.122 1.00 0.00 H new ATOM 96 N CYS A 137 6.343 -8.653 10.111 1.00 0.00 N ATOM 97 CA CYS A 137 6.446 -8.464 11.547 1.00 0.00 C ATOM 98 C CYS A 137 5.320 -7.528 11.992 1.00 0.00 C ATOM 99 O CYS A 137 5.008 -7.447 13.178 1.00 0.00 O ATOM 100 CB CYS A 137 7.823 -7.932 11.950 1.00 0.00 C ATOM 101 SG CYS A 137 8.198 -6.400 11.021 1.00 0.00 S ATOM 0 H CYS A 137 6.862 -7.975 9.553 1.00 0.00 H new ATOM 0 HA CYS A 137 6.338 -9.425 12.051 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.846 -7.732 13.021 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.586 -8.685 11.750 1.00 0.00 H new ATOM 106 N ASN A 138 4.742 -6.846 11.014 1.00 0.00 N ATOM 107 CA ASN A 138 3.657 -5.919 11.289 1.00 0.00 C ATOM 108 C ASN A 138 4.239 -4.546 11.634 1.00 0.00 C ATOM 109 O ASN A 138 3.508 -3.561 11.720 1.00 0.00 O ATOM 110 CB ASN A 138 2.820 -6.389 12.480 1.00 0.00 C ATOM 111 CG ASN A 138 2.588 -7.901 12.425 1.00 0.00 C ATOM 112 OD1 ASN A 138 2.358 -8.481 11.378 1.00 0.00 O ATOM 113 ND2 ASN A 138 2.662 -8.503 13.609 1.00 0.00 N ATOM 0 H ASN A 138 5.004 -6.917 10.031 1.00 0.00 H new ATOM 0 HA ASN A 138 3.026 -5.867 10.402 1.00 0.00 H new ATOM 0 HB2 ASN A 138 3.326 -6.129 13.410 1.00 0.00 H new ATOM 0 HB3 ASN A 138 1.861 -5.870 12.483 1.00 0.00 H new ATOM 0 HD21 ASN A 138 2.522 -9.511 13.678 1.00 0.00 H new ATOM 0 HD22 ASN A 138 2.858 -7.957 14.448 1.00 0.00 H new ATOM 119 N ARG A 139 5.550 -4.526 11.823 1.00 0.00 N ATOM 120 CA ARG A 139 6.240 -3.291 12.156 1.00 0.00 C ATOM 121 C ARG A 139 5.933 -2.214 11.114 1.00 0.00 C ATOM 122 O ARG A 139 5.723 -2.522 9.941 1.00 0.00 O ATOM 123 CB ARG A 139 7.752 -3.506 12.226 1.00 0.00 C ATOM 124 CG ARG A 139 8.132 -4.340 13.452 1.00 0.00 C ATOM 125 CD ARG A 139 8.807 -3.473 14.517 1.00 0.00 C ATOM 126 NE ARG A 139 8.059 -2.208 14.690 1.00 0.00 N ATOM 127 CZ ARG A 139 7.358 -1.893 15.787 1.00 0.00 C ATOM 128 NH1 ARG A 139 7.664 -2.460 16.963 1.00 0.00 N ATOM 129 NH2 ARG A 139 6.352 -1.012 15.711 1.00 0.00 N ATOM 0 H ARG A 139 6.153 -5.346 11.752 1.00 0.00 H new ATOM 0 HA ARG A 139 5.885 -2.967 13.134 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.094 -4.008 11.321 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.258 -2.542 12.267 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.240 -4.807 13.870 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.803 -5.145 13.154 1.00 0.00 H new ATOM 0 HD2 ARG A 139 8.849 -4.012 15.463 1.00 0.00 H new ATOM 0 HD3 ARG A 139 9.835 -3.260 14.226 1.00 0.00 H new ATOM 0 HE ARG A 139 8.078 -1.533 13.925 1.00 0.00 H new ATOM 0 HH11 ARG A 139 8.430 -3.131 17.022 1.00 0.00 H new ATOM 0 HH12 ARG A 139 7.131 -2.221 17.799 1.00 0.00 H new ATOM 0 HH21 ARG A 139 6.119 -0.580 14.817 1.00 0.00 H new ATOM 0 HH22 ARG A 139 5.819 -0.773 16.547 1.00 0.00 H new ATOM 141 N ALA A 140 5.916 -0.974 11.578 1.00 0.00 N ATOM 142 CA ALA A 140 5.638 0.151 10.700 1.00 0.00 C ATOM 143 C ALA A 140 6.640 1.272 10.983 1.00 0.00 C ATOM 144 O ALA A 140 6.723 1.767 12.106 1.00 0.00 O ATOM 145 CB ALA A 140 4.188 0.602 10.891 1.00 0.00 C ATOM 0 H ALA A 140 6.090 -0.722 12.551 1.00 0.00 H new ATOM 0 HA ALA A 140 5.754 -0.139 9.656 1.00 0.00 H new ATOM 0 HB1 ALA A 140 3.980 1.445 10.233 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.516 -0.222 10.649 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.034 0.904 11.927 1.00 0.00 H new ATOM 151 N PHE A 141 7.376 1.640 9.943 1.00 0.00 N ATOM 152 CA PHE A 141 8.368 2.694 10.065 1.00 0.00 C ATOM 153 C PHE A 141 7.911 3.964 9.346 1.00 0.00 C ATOM 154 O PHE A 141 7.000 3.921 8.520 1.00 0.00 O ATOM 155 CB PHE A 141 9.650 2.181 9.405 1.00 0.00 C ATOM 156 CG PHE A 141 10.156 0.855 9.977 1.00 0.00 C ATOM 157 CD1 PHE A 141 10.968 0.850 11.068 1.00 0.00 C ATOM 158 CD2 PHE A 141 9.795 -0.320 9.394 1.00 0.00 C ATOM 159 CE1 PHE A 141 11.438 -0.381 11.599 1.00 0.00 C ATOM 160 CE2 PHE A 141 10.265 -1.550 9.924 1.00 0.00 C ATOM 161 CZ PHE A 141 11.076 -1.554 11.016 1.00 0.00 C ATOM 0 H PHE A 141 7.304 1.227 9.013 1.00 0.00 H new ATOM 0 HA PHE A 141 8.522 2.940 11.116 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.473 2.060 8.336 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.430 2.934 9.516 1.00 0.00 H new ATOM 0 HD1 PHE A 141 11.256 1.782 11.531 1.00 0.00 H new ATOM 0 HD2 PHE A 141 9.150 -0.317 8.527 1.00 0.00 H new ATOM 0 HE1 PHE A 141 12.083 -0.385 12.466 1.00 0.00 H new ATOM 0 HE2 PHE A 141 9.979 -2.482 9.460 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.432 -2.490 11.420 1.00 0.00 H new ATOM 171 N THR A 142 8.566 5.066 9.684 1.00 0.00 N ATOM 172 CA THR A 142 8.238 6.346 9.080 1.00 0.00 C ATOM 173 C THR A 142 8.804 6.427 7.662 1.00 0.00 C ATOM 174 O THR A 142 8.232 7.089 6.797 1.00 0.00 O ATOM 175 CB THR A 142 8.753 7.450 10.004 1.00 0.00 C ATOM 176 OG1 THR A 142 7.645 7.739 10.852 1.00 0.00 O ATOM 177 CG2 THR A 142 9.006 8.764 9.262 1.00 0.00 C ATOM 0 H THR A 142 9.322 5.098 10.368 1.00 0.00 H new ATOM 0 HA THR A 142 7.160 6.468 8.973 1.00 0.00 H new ATOM 0 HB THR A 142 9.675 7.120 10.484 1.00 0.00 H new ATOM 0 HG1 THR A 142 7.893 8.445 11.485 1.00 0.00 H new ATOM 0 HG21 THR A 142 9.370 9.514 9.964 1.00 0.00 H new ATOM 0 HG22 THR A 142 9.751 8.604 8.483 1.00 0.00 H new ATOM 0 HG23 THR A 142 8.077 9.111 8.810 1.00 0.00 H new ATOM 183 N ARG A 143 9.923 5.745 7.465 1.00 0.00 N ATOM 184 CA ARG A 143 10.574 5.731 6.167 1.00 0.00 C ATOM 185 C ARG A 143 10.514 4.328 5.557 1.00 0.00 C ATOM 186 O ARG A 143 10.262 3.353 6.261 1.00 0.00 O ATOM 187 CB ARG A 143 12.036 6.170 6.278 1.00 0.00 C ATOM 188 CG ARG A 143 12.202 7.259 7.339 1.00 0.00 C ATOM 189 CD ARG A 143 13.062 6.763 8.504 1.00 0.00 C ATOM 190 NE ARG A 143 14.300 7.569 8.598 1.00 0.00 N ATOM 191 CZ ARG A 143 14.368 8.773 9.183 1.00 0.00 C ATOM 192 NH1 ARG A 143 13.841 9.844 8.576 1.00 0.00 N ATOM 193 NH2 ARG A 143 14.966 8.905 10.376 1.00 0.00 N ATOM 0 H ARG A 143 10.395 5.197 8.184 1.00 0.00 H new ATOM 0 HA ARG A 143 10.044 6.433 5.524 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.659 5.312 6.532 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.382 6.541 5.313 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.662 8.140 6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.223 7.564 7.709 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.501 6.832 9.436 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.312 5.712 8.360 1.00 0.00 H new ATOM 0 HE ARG A 143 15.154 7.185 8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 143 13.387 9.744 7.668 1.00 0.00 H new ATOM 0 HH12 ARG A 143 13.893 10.760 9.022 1.00 0.00 H new ATOM 0 HH21 ARG A 143 15.369 8.089 10.838 1.00 0.00 H new ATOM 0 HH22 ARG A 143 15.018 9.821 10.822 1.00 0.00 H new ATOM 205 N ARG A 144 10.750 4.274 4.255 1.00 0.00 N ATOM 206 CA ARG A 144 10.725 3.007 3.543 1.00 0.00 C ATOM 207 C ARG A 144 12.018 2.230 3.799 1.00 0.00 C ATOM 208 O ARG A 144 11.983 1.025 4.045 1.00 0.00 O ATOM 209 CB ARG A 144 10.560 3.225 2.037 1.00 0.00 C ATOM 210 CG ARG A 144 9.711 2.114 1.413 1.00 0.00 C ATOM 211 CD ARG A 144 9.643 2.267 -0.107 1.00 0.00 C ATOM 212 NE ARG A 144 8.780 1.211 -0.684 1.00 0.00 N ATOM 213 CZ ARG A 144 9.236 0.179 -1.405 1.00 0.00 C ATOM 214 NH1 ARG A 144 9.985 0.400 -2.493 1.00 0.00 N ATOM 215 NH2 ARG A 144 8.944 -1.076 -1.037 1.00 0.00 N ATOM 0 H ARG A 144 10.959 5.086 3.674 1.00 0.00 H new ATOM 0 HA ARG A 144 9.873 2.435 3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 144 10.091 4.192 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.540 3.251 1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 144 10.134 1.142 1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.705 2.142 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 144 9.250 3.250 -0.365 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.644 2.203 -0.532 1.00 0.00 H new ATOM 0 HE ARG A 144 7.775 1.274 -0.522 1.00 0.00 H new ATOM 0 HH11 ARG A 144 10.208 1.355 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 144 10.332 -0.387 -3.042 1.00 0.00 H new ATOM 0 HH21 ARG A 144 8.374 -1.245 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 144 9.291 -1.862 -1.586 1.00 0.00 H new ATOM 227 N ASP A 145 13.128 2.950 3.734 1.00 0.00 N ATOM 228 CA ASP A 145 14.429 2.342 3.957 1.00 0.00 C ATOM 229 C ASP A 145 14.366 1.453 5.200 1.00 0.00 C ATOM 230 O ASP A 145 14.880 0.336 5.195 1.00 0.00 O ATOM 231 CB ASP A 145 15.501 3.408 4.192 1.00 0.00 C ATOM 232 CG ASP A 145 15.557 3.966 5.615 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.532 4.544 6.038 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.623 3.804 6.248 1.00 0.00 O ATOM 0 H ASP A 145 13.154 3.949 3.530 1.00 0.00 H new ATOM 0 HA ASP A 145 14.686 1.760 3.072 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.474 2.983 3.946 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.329 4.233 3.501 1.00 0.00 H new ATOM 239 N LEU A 146 13.730 1.982 6.235 1.00 0.00 N ATOM 240 CA LEU A 146 13.593 1.249 7.483 1.00 0.00 C ATOM 241 C LEU A 146 12.815 -0.043 7.228 1.00 0.00 C ATOM 242 O LEU A 146 13.069 -1.061 7.868 1.00 0.00 O ATOM 243 CB LEU A 146 12.971 2.140 8.561 1.00 0.00 C ATOM 244 CG LEU A 146 13.950 2.976 9.387 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.094 3.500 8.516 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.223 4.106 10.119 1.00 0.00 C ATOM 0 H LEU A 146 13.304 2.909 6.235 1.00 0.00 H new ATOM 0 HA LEU A 146 14.572 0.961 7.866 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.262 2.815 8.082 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.400 1.508 9.241 1.00 0.00 H new ATOM 0 HG LEU A 146 14.393 2.332 10.147 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.776 4.091 9.128 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.634 2.659 8.080 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.688 4.123 7.719 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.942 4.685 10.699 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.735 4.756 9.392 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.474 3.683 10.788 1.00 0.00 H new ATOM 254 N LEU A 147 11.882 0.041 6.290 1.00 0.00 N ATOM 255 CA LEU A 147 11.065 -1.109 5.943 1.00 0.00 C ATOM 256 C LEU A 147 11.910 -2.110 5.153 1.00 0.00 C ATOM 257 O LEU A 147 11.810 -3.317 5.365 1.00 0.00 O ATOM 258 CB LEU A 147 9.796 -0.664 5.213 1.00 0.00 C ATOM 259 CG LEU A 147 9.121 -1.721 4.336 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.597 -2.881 5.182 1.00 0.00 C ATOM 261 CD2 LEU A 147 8.022 -1.096 3.473 1.00 0.00 C ATOM 0 H LEU A 147 11.674 0.887 5.760 1.00 0.00 H new ATOM 0 HA LEU A 147 10.724 -1.620 6.844 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.075 -0.322 5.955 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.042 0.195 4.588 1.00 0.00 H new ATOM 0 HG LEU A 147 9.869 -2.131 3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.122 -3.618 4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.426 -3.347 5.715 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.868 -2.507 5.901 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.558 -1.868 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.268 -0.642 4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.456 -0.332 2.828 1.00 0.00 H new ATOM 269 N ILE A 148 12.724 -1.571 4.256 1.00 0.00 N ATOM 270 CA ILE A 148 13.587 -2.401 3.434 1.00 0.00 C ATOM 271 C ILE A 148 14.650 -3.058 4.318 1.00 0.00 C ATOM 272 O ILE A 148 14.600 -4.263 4.562 1.00 0.00 O ATOM 273 CB ILE A 148 14.168 -1.587 2.276 1.00 0.00 C ATOM 274 CG1 ILE A 148 13.058 -0.901 1.478 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.058 -2.458 1.386 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.586 -0.378 0.141 1.00 0.00 C ATOM 0 H ILE A 148 12.803 -0.569 4.081 1.00 0.00 H new ATOM 0 HA ILE A 148 13.014 -3.206 2.973 1.00 0.00 H new ATOM 0 HB ILE A 148 14.799 -0.802 2.693 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.244 -1.604 1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.645 -0.075 2.058 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.458 -1.855 0.571 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.880 -2.861 1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.470 -3.279 0.976 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.776 0.105 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.383 0.343 0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.976 -1.209 -0.447 1.00 0.00 H new ATOM 283 N ARG A 149 15.585 -2.238 4.773 1.00 0.00 N ATOM 284 CA ARG A 149 16.658 -2.724 5.623 1.00 0.00 C ATOM 285 C ARG A 149 16.119 -3.753 6.619 1.00 0.00 C ATOM 286 O ARG A 149 16.742 -4.790 6.842 1.00 0.00 O ATOM 287 CB ARG A 149 17.314 -1.575 6.393 1.00 0.00 C ATOM 288 CG ARG A 149 17.863 -0.517 5.434 1.00 0.00 C ATOM 289 CD ARG A 149 19.027 0.247 6.070 1.00 0.00 C ATOM 290 NE ARG A 149 20.265 0.021 5.292 1.00 0.00 N ATOM 291 CZ ARG A 149 20.585 -1.142 4.709 1.00 0.00 C ATOM 292 NH1 ARG A 149 20.385 -2.296 5.360 1.00 0.00 N ATOM 293 NH2 ARG A 149 21.105 -1.151 3.473 1.00 0.00 N ATOM 0 H ARG A 149 15.622 -1.239 4.569 1.00 0.00 H new ATOM 0 HA ARG A 149 17.406 -3.190 4.981 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.586 -1.120 7.065 1.00 0.00 H new ATOM 0 HB3 ARG A 149 18.122 -1.963 7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 149 18.196 -0.994 4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 149 17.070 0.180 5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 149 18.798 1.312 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 149 19.169 -0.082 7.099 1.00 0.00 H new ATOM 0 HE ARG A 149 20.916 0.800 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 149 19.989 -2.289 6.300 1.00 0.00 H new ATOM 0 HH12 ARG A 149 20.629 -3.181 4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 149 21.257 -0.273 2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 149 21.349 -2.036 3.029 1.00 0.00 H new ATOM 305 N HIS A 150 14.969 -3.431 7.192 1.00 0.00 N ATOM 306 CA HIS A 150 14.341 -4.315 8.158 1.00 0.00 C ATOM 307 C HIS A 150 14.208 -5.718 7.562 1.00 0.00 C ATOM 308 O HIS A 150 14.638 -6.698 8.168 1.00 0.00 O ATOM 309 CB HIS A 150 13.001 -3.742 8.628 1.00 0.00 C ATOM 310 CG HIS A 150 12.043 -4.781 9.161 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.124 -5.286 10.447 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.982 -5.401 8.569 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.151 -6.171 10.610 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.445 -6.241 9.445 1.00 0.00 N ATOM 0 H HIS A 150 14.456 -2.570 7.006 1.00 0.00 H new ATOM 0 HA HIS A 150 14.969 -4.393 9.045 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.187 -3.001 9.405 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.529 -3.220 7.796 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.815 -5.022 11.150 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.637 -5.236 7.559 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.952 -6.737 11.508 1.00 0.00 H new ATOM 322 N ALA A 151 13.613 -5.769 6.379 1.00 0.00 N ATOM 323 CA ALA A 151 13.420 -7.035 5.693 1.00 0.00 C ATOM 324 C ALA A 151 14.782 -7.673 5.415 1.00 0.00 C ATOM 325 O ALA A 151 14.903 -8.898 5.379 1.00 0.00 O ATOM 326 CB ALA A 151 12.612 -6.805 4.413 1.00 0.00 C ATOM 0 H ALA A 151 13.258 -4.954 5.878 1.00 0.00 H new ATOM 0 HA ALA A 151 12.853 -7.726 6.317 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.467 -7.755 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.642 -6.378 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.151 -6.118 3.761 1.00 0.00 H new ATOM 332 N GLN A 152 15.775 -6.816 5.226 1.00 0.00 N ATOM 333 CA GLN A 152 17.124 -7.281 4.953 1.00 0.00 C ATOM 334 C GLN A 152 17.880 -7.513 6.262 1.00 0.00 C ATOM 335 O GLN A 152 19.006 -8.010 6.253 1.00 0.00 O ATOM 336 CB GLN A 152 17.873 -6.294 4.054 1.00 0.00 C ATOM 337 CG GLN A 152 17.486 -6.488 2.587 1.00 0.00 C ATOM 338 CD GLN A 152 18.368 -5.637 1.670 1.00 0.00 C ATOM 339 OE1 GLN A 152 18.961 -6.116 0.718 1.00 0.00 O ATOM 340 NE2 GLN A 152 18.423 -4.353 2.012 1.00 0.00 N ATOM 0 H GLN A 152 15.672 -5.802 5.257 1.00 0.00 H new ATOM 0 HA GLN A 152 17.060 -8.230 4.420 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.647 -5.273 4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 152 18.948 -6.432 4.172 1.00 0.00 H new ATOM 0 HG2 GLN A 152 17.583 -7.540 2.318 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.440 -6.218 2.444 1.00 0.00 H new ATOM 0 HE21 GLN A 152 17.901 -4.018 2.822 1.00 0.00 H new ATOM 0 HE22 GLN A 152 18.987 -3.703 1.464 1.00 0.00 H new ATOM 348 N LYS A 153 17.233 -7.141 7.357 1.00 0.00 N ATOM 349 CA LYS A 153 17.831 -7.302 8.671 1.00 0.00 C ATOM 350 C LYS A 153 17.122 -8.436 9.414 1.00 0.00 C ATOM 351 O LYS A 153 17.718 -9.479 9.677 1.00 0.00 O ATOM 352 CB LYS A 153 17.826 -5.973 9.429 1.00 0.00 C ATOM 353 CG LYS A 153 19.112 -5.799 10.240 1.00 0.00 C ATOM 354 CD LYS A 153 19.564 -4.337 10.244 1.00 0.00 C ATOM 355 CE LYS A 153 20.332 -3.997 8.965 1.00 0.00 C ATOM 356 NZ LYS A 153 21.583 -4.785 8.886 1.00 0.00 N ATOM 0 H LYS A 153 16.300 -6.728 7.361 1.00 0.00 H new ATOM 0 HA LYS A 153 18.879 -7.586 8.580 1.00 0.00 H new ATOM 0 HB2 LYS A 153 17.722 -5.148 8.724 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.964 -5.933 10.095 1.00 0.00 H new ATOM 0 HG2 LYS A 153 18.949 -6.136 11.264 1.00 0.00 H new ATOM 0 HG3 LYS A 153 19.899 -6.426 9.820 1.00 0.00 H new ATOM 0 HD2 LYS A 153 18.696 -3.684 10.335 1.00 0.00 H new ATOM 0 HD3 LYS A 153 20.196 -4.150 11.112 1.00 0.00 H new ATOM 0 HE2 LYS A 153 19.710 -4.204 8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 153 20.564 -2.932 8.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 22.285 -4.266 8.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 21.956 -4.941 9.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 21.388 -5.702 8.437 1.00 0.00 H new ATOM 370 N ILE A 154 15.858 -8.193 9.731 1.00 0.00 N ATOM 371 CA ILE A 154 15.061 -9.181 10.439 1.00 0.00 C ATOM 372 C ILE A 154 14.875 -10.412 9.549 1.00 0.00 C ATOM 373 O ILE A 154 15.484 -11.453 9.790 1.00 0.00 O ATOM 374 CB ILE A 154 13.744 -8.564 10.917 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.939 -7.809 12.233 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.648 -9.625 11.022 1.00 0.00 C ATOM 377 CD1 ILE A 154 13.005 -8.348 13.318 1.00 0.00 C ATOM 0 H ILE A 154 15.367 -7.327 9.511 1.00 0.00 H new ATOM 0 HA ILE A 154 15.577 -9.513 11.340 1.00 0.00 H new ATOM 0 HB ILE A 154 13.417 -7.837 10.174 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.975 -7.903 12.560 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.748 -6.747 12.079 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.723 -9.160 11.364 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.486 -10.079 10.044 1.00 0.00 H new ATOM 0 HG23 ILE A 154 12.952 -10.393 11.733 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.164 -7.794 14.243 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.970 -8.231 12.998 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.215 -9.404 13.487 1.00 0.00 H new ATOM 384 N HIS A 155 14.031 -10.252 8.540 1.00 0.00 N ATOM 385 CA HIS A 155 13.758 -11.338 7.614 1.00 0.00 C ATOM 386 C HIS A 155 14.917 -11.471 6.623 1.00 0.00 C ATOM 387 O HIS A 155 14.845 -12.258 5.681 1.00 0.00 O ATOM 388 CB HIS A 155 12.408 -11.136 6.924 1.00 0.00 C ATOM 389 CG HIS A 155 11.368 -10.470 7.793 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.763 -11.108 8.861 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.834 -9.216 7.740 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.904 -10.267 9.419 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.949 -9.095 8.722 1.00 0.00 N ATOM 0 H HIS A 155 13.527 -9.387 8.344 1.00 0.00 H new ATOM 0 HA HIS A 155 13.684 -12.278 8.161 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.556 -10.535 6.027 1.00 0.00 H new ATOM 0 HB3 HIS A 155 12.029 -12.105 6.599 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.947 -12.063 9.167 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.088 -8.451 7.021 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.278 -10.473 10.275 1.00 0.00 H new ATOM 401 N SER A 156 15.957 -10.687 6.869 1.00 0.00 N ATOM 402 CA SER A 156 17.128 -10.707 6.010 1.00 0.00 C ATOM 403 C SER A 156 17.018 -11.852 5.001 1.00 0.00 C ATOM 404 O SER A 156 17.582 -12.925 5.208 1.00 0.00 O ATOM 405 CB SER A 156 18.412 -10.847 6.832 1.00 0.00 C ATOM 406 OG SER A 156 19.511 -11.282 6.037 1.00 0.00 O ATOM 0 H SER A 156 16.012 -10.034 7.651 1.00 0.00 H new ATOM 0 HA SER A 156 17.173 -9.760 5.472 1.00 0.00 H new ATOM 0 HB2 SER A 156 18.654 -9.889 7.292 1.00 0.00 H new ATOM 0 HB3 SER A 156 18.248 -11.557 7.643 1.00 0.00 H new ATOM 0 HG SER A 156 19.345 -12.195 5.721 1.00 0.00 H new ATOM 412 N GLY A 157 16.286 -11.584 3.929 1.00 0.00 N ATOM 413 CA GLY A 157 16.094 -12.578 2.887 1.00 0.00 C ATOM 414 C GLY A 157 14.625 -12.655 2.467 1.00 0.00 C ATOM 415 O GLY A 157 14.137 -11.789 1.742 1.00 0.00 O ATOM 0 H GLY A 157 15.819 -10.693 3.760 1.00 0.00 H new ATOM 0 HA2 GLY A 157 16.710 -12.328 2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 157 16.425 -13.553 3.244 1.00 0.00 H new ATOM 419 N ASN A 158 13.961 -13.700 2.940 1.00 0.00 N ATOM 420 CA ASN A 158 12.558 -13.901 2.623 1.00 0.00 C ATOM 421 C ASN A 158 11.836 -12.552 2.643 1.00 0.00 C ATOM 422 O ASN A 158 11.582 -11.997 3.710 1.00 0.00 O ATOM 423 CB ASN A 158 11.886 -14.813 3.651 1.00 0.00 C ATOM 424 CG ASN A 158 12.491 -16.217 3.618 1.00 0.00 C ATOM 425 OD1 ASN A 158 13.262 -16.610 4.478 1.00 0.00 O ATOM 426 ND2 ASN A 158 12.101 -16.949 2.578 1.00 0.00 N ATOM 0 H ASN A 158 14.369 -14.416 3.540 1.00 0.00 H new ATOM 0 HA ASN A 158 12.498 -14.363 1.638 1.00 0.00 H new ATOM 0 HB2 ASN A 158 11.999 -14.388 4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 158 10.817 -14.869 3.448 1.00 0.00 H new ATOM 0 HD21 ASN A 158 12.450 -17.901 2.465 1.00 0.00 H new ATOM 0 HD22 ASN A 158 11.453 -16.559 1.894 1.00 0.00 H new ATOM 432 N LEU A 159 11.526 -12.064 1.451 1.00 0.00 N ATOM 433 CA LEU A 159 10.839 -10.791 1.319 1.00 0.00 C ATOM 434 C LEU A 159 9.808 -10.888 0.192 1.00 0.00 C ATOM 435 O LEU A 159 9.867 -10.131 -0.776 1.00 0.00 O ATOM 436 CB LEU A 159 11.847 -9.655 1.133 1.00 0.00 C ATOM 437 CG LEU A 159 11.342 -8.250 1.469 1.00 0.00 C ATOM 438 CD1 LEU A 159 10.600 -7.636 0.281 1.00 0.00 C ATOM 439 CD2 LEU A 159 10.485 -8.264 2.737 1.00 0.00 C ATOM 0 H LEU A 159 11.738 -12.528 0.568 1.00 0.00 H new ATOM 0 HA LEU A 159 10.293 -10.556 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 159 12.719 -9.864 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 159 12.184 -9.661 0.096 1.00 0.00 H new ATOM 0 HG LEU A 159 12.205 -7.616 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 159 10.252 -6.638 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 159 11.273 -7.570 -0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 159 9.746 -8.262 0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 159 10.139 -7.253 2.953 1.00 0.00 H new ATOM 0 HD22 LEU A 159 9.626 -8.918 2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 159 11.079 -8.631 3.574 1.00 0.00 H new TER 447 LEU A 159 HETATM 448 ZN ZN A 160 8.889 -7.380 9.099 1.00 0.00 ZN