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+ 161:sc= -0.0167 (180deg=-0.209) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN : amide:sc= 0.152 K(o=0.15,f=-0.75) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0.158 USER MOD Single : A 152 GLN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD Single : A 153 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.114) USER MOD Single : A 156 SER OG : rot -80:sc= 0.877 USER MOD Single : A 158 ASN : amide:sc= -2.08 K(o=-2.1,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 130 0.410 1.706 0.459 1.00 0.00 N ATOM 2 CA LYS A 130 -0.083 2.149 1.751 1.00 0.00 C ATOM 3 C LYS A 130 1.098 2.567 2.627 1.00 0.00 C ATOM 4 O LYS A 130 2.234 2.622 2.159 1.00 0.00 O ATOM 5 CB LYS A 130 -0.968 1.073 2.385 1.00 0.00 C ATOM 6 CG LYS A 130 -0.214 -0.252 2.511 1.00 0.00 C ATOM 7 CD LYS A 130 -0.515 -0.930 3.849 1.00 0.00 C ATOM 8 CE LYS A 130 -1.823 -1.720 3.783 1.00 0.00 C ATOM 9 NZ LYS A 130 -1.643 -2.953 2.982 1.00 0.00 N ATOM 0 HA LYS A 130 -0.720 3.026 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.298 1.403 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.863 0.930 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.496 -0.914 1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 130 0.858 -0.074 2.422 1.00 0.00 H new ATOM 0 HD2 LYS A 130 0.304 -1.598 4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -0.580 -0.178 4.635 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -2.150 -1.978 4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.606 -1.103 3.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -2.406 -3.625 3.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -1.672 -2.717 1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.725 -3.385 3.211 1.00 0.00 H new ATOM 23 N ALA A 131 0.790 2.852 3.885 1.00 0.00 N ATOM 24 CA ALA A 131 1.813 3.264 4.831 1.00 0.00 C ATOM 25 C ALA A 131 2.955 2.246 4.817 1.00 0.00 C ATOM 26 O ALA A 131 2.801 1.142 4.295 1.00 0.00 O ATOM 27 CB ALA A 131 1.190 3.423 6.219 1.00 0.00 C ATOM 0 H ALA A 131 -0.153 2.806 4.270 1.00 0.00 H new ATOM 0 HA ALA A 131 2.230 4.230 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 131 1.957 3.732 6.929 1.00 0.00 H new ATOM 0 HB2 ALA A 131 0.405 4.178 6.181 1.00 0.00 H new ATOM 0 HB3 ALA A 131 0.763 2.472 6.537 1.00 0.00 H new ATOM 33 N TYR A 132 4.075 2.652 5.397 1.00 0.00 N ATOM 34 CA TYR A 132 5.242 1.788 5.457 1.00 0.00 C ATOM 35 C TYR A 132 5.166 0.847 6.661 1.00 0.00 C ATOM 36 O TYR A 132 5.710 1.147 7.723 1.00 0.00 O ATOM 37 CB TYR A 132 6.446 2.718 5.626 1.00 0.00 C ATOM 38 CG TYR A 132 6.571 3.780 4.533 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.037 3.432 3.282 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.216 5.088 4.798 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.155 4.432 2.253 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.333 6.088 3.769 1.00 0.00 C ATOM 43 CZ TYR A 132 6.797 5.711 2.548 1.00 0.00 C ATOM 44 OH TYR A 132 6.907 6.656 1.575 1.00 0.00 O ATOM 0 H TYR A 132 4.199 3.567 5.829 1.00 0.00 H new ATOM 0 HA TYR A 132 5.311 1.173 4.560 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.375 3.214 6.594 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.356 2.118 5.641 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.313 2.409 3.074 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.851 5.361 5.777 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.519 4.173 1.270 1.00 0.00 H new ATOM 0 HE2 TYR A 132 6.058 7.114 3.963 1.00 0.00 H new ATOM 0 HH TYR A 132 6.615 7.523 1.927 1.00 0.00 H new ATOM 54 N ALA A 133 4.486 -0.271 6.455 1.00 0.00 N ATOM 55 CA ALA A 133 4.332 -1.258 7.510 1.00 0.00 C ATOM 56 C ALA A 133 4.731 -2.636 6.977 1.00 0.00 C ATOM 57 O ALA A 133 4.385 -2.994 5.853 1.00 0.00 O ATOM 58 CB ALA A 133 2.892 -1.229 8.030 1.00 0.00 C ATOM 0 H ALA A 133 4.035 -0.515 5.573 1.00 0.00 H new ATOM 0 HA ALA A 133 4.988 -1.027 8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.776 -1.969 8.822 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.667 -0.238 8.424 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.206 -1.459 7.215 1.00 0.00 H new ATOM 64 N CYS A 134 5.455 -3.370 7.809 1.00 0.00 N ATOM 65 CA CYS A 134 5.905 -4.699 7.436 1.00 0.00 C ATOM 66 C CYS A 134 4.776 -5.689 7.731 1.00 0.00 C ATOM 67 O CYS A 134 4.449 -5.936 8.891 1.00 0.00 O ATOM 68 CB CYS A 134 7.201 -5.081 8.155 1.00 0.00 C ATOM 69 SG CYS A 134 8.027 -6.452 7.269 1.00 0.00 S ATOM 0 H CYS A 134 5.741 -3.069 8.741 1.00 0.00 H new ATOM 0 HA CYS A 134 6.138 -4.721 6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.865 -4.218 8.207 1.00 0.00 H new ATOM 0 HB3 CYS A 134 6.983 -5.379 9.181 1.00 0.00 H new ATOM 74 N GLY A 135 4.212 -6.231 6.661 1.00 0.00 N ATOM 75 CA GLY A 135 3.126 -7.188 6.791 1.00 0.00 C ATOM 76 C GLY A 135 3.643 -8.538 7.295 1.00 0.00 C ATOM 77 O GLY A 135 2.880 -9.495 7.409 1.00 0.00 O ATOM 0 H GLY A 135 4.487 -6.026 5.700 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.376 -6.801 7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.635 -7.319 5.827 1.00 0.00 H new ATOM 81 N LEU A 136 4.936 -8.570 7.582 1.00 0.00 N ATOM 82 CA LEU A 136 5.564 -9.786 8.072 1.00 0.00 C ATOM 83 C LEU A 136 5.581 -9.766 9.601 1.00 0.00 C ATOM 84 O LEU A 136 4.953 -10.605 10.243 1.00 0.00 O ATOM 85 CB LEU A 136 6.947 -9.965 7.442 1.00 0.00 C ATOM 86 CG LEU A 136 6.972 -10.175 5.928 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.767 -9.066 5.233 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.503 -11.566 5.575 1.00 0.00 C ATOM 0 H LEU A 136 5.566 -7.774 7.485 1.00 0.00 H new ATOM 0 HA LEU A 136 4.987 -10.661 7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.548 -9.086 7.677 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.432 -10.819 7.915 1.00 0.00 H new ATOM 0 HG LEU A 136 5.948 -10.118 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.769 -9.239 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.306 -8.101 5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.792 -9.067 5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.510 -11.689 4.492 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.517 -11.677 5.959 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.861 -12.325 6.022 1.00 0.00 H new ATOM 96 N CYS A 137 6.308 -8.798 10.140 1.00 0.00 N ATOM 97 CA CYS A 137 6.417 -8.657 11.582 1.00 0.00 C ATOM 98 C CYS A 137 5.300 -7.725 12.059 1.00 0.00 C ATOM 99 O CYS A 137 4.983 -7.688 13.246 1.00 0.00 O ATOM 100 CB CYS A 137 7.799 -8.152 12.000 1.00 0.00 C ATOM 101 SG CYS A 137 8.181 -6.586 11.132 1.00 0.00 S ATOM 0 H CYS A 137 6.828 -8.103 9.603 1.00 0.00 H new ATOM 0 HA CYS A 137 6.302 -9.633 12.054 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.828 -7.996 13.078 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.555 -8.901 11.766 1.00 0.00 H new ATOM 106 N ASN A 138 4.735 -6.996 11.109 1.00 0.00 N ATOM 107 CA ASN A 138 3.662 -6.067 11.416 1.00 0.00 C ATOM 108 C ASN A 138 4.255 -4.688 11.711 1.00 0.00 C ATOM 109 O ASN A 138 3.549 -3.682 11.663 1.00 0.00 O ATOM 110 CB ASN A 138 2.879 -6.519 12.651 1.00 0.00 C ATOM 111 CG ASN A 138 1.464 -5.938 12.646 1.00 0.00 C ATOM 112 OD1 ASN A 138 0.474 -6.649 12.599 1.00 0.00 O ATOM 113 ND2 ASN A 138 1.424 -4.610 12.699 1.00 0.00 N ATOM 0 H ASN A 138 5.001 -7.030 10.125 1.00 0.00 H new ATOM 0 HA ASN A 138 2.992 -6.030 10.557 1.00 0.00 H new ATOM 0 HB2 ASN A 138 2.829 -7.608 12.676 1.00 0.00 H new ATOM 0 HB3 ASN A 138 3.402 -6.203 13.553 1.00 0.00 H new ATOM 0 HD21 ASN A 138 0.526 -4.127 12.702 1.00 0.00 H new ATOM 0 HD22 ASN A 138 2.291 -4.075 12.737 1.00 0.00 H new ATOM 119 N ARG A 139 5.546 -4.686 12.009 1.00 0.00 N ATOM 120 CA ARG A 139 6.243 -3.446 12.311 1.00 0.00 C ATOM 121 C ARG A 139 5.972 -2.406 11.222 1.00 0.00 C ATOM 122 O ARG A 139 5.619 -2.757 10.097 1.00 0.00 O ATOM 123 CB ARG A 139 7.751 -3.676 12.424 1.00 0.00 C ATOM 124 CG ARG A 139 8.091 -4.477 13.682 1.00 0.00 C ATOM 125 CD ARG A 139 9.180 -3.780 14.499 1.00 0.00 C ATOM 126 NE ARG A 139 10.516 -4.157 13.988 1.00 0.00 N ATOM 127 CZ ARG A 139 11.458 -4.763 14.724 1.00 0.00 C ATOM 128 NH1 ARG A 139 11.549 -4.511 16.037 1.00 0.00 N ATOM 129 NH2 ARG A 139 12.310 -5.623 14.146 1.00 0.00 N ATOM 0 H ARG A 139 6.128 -5.523 12.048 1.00 0.00 H new ATOM 0 HA ARG A 139 5.870 -3.080 13.268 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.108 -4.208 11.542 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.268 -2.717 12.449 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.196 -4.599 14.292 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.425 -5.476 13.402 1.00 0.00 H new ATOM 0 HD2 ARG A 139 9.052 -2.699 14.443 1.00 0.00 H new ATOM 0 HD3 ARG A 139 9.092 -4.058 15.549 1.00 0.00 H new ATOM 0 HE ARG A 139 10.734 -3.942 13.015 1.00 0.00 H new ATOM 0 HH11 ARG A 139 10.901 -3.858 16.477 1.00 0.00 H new ATOM 0 HH12 ARG A 139 12.266 -4.973 16.596 1.00 0.00 H new ATOM 0 HH21 ARG A 139 12.241 -5.815 13.147 1.00 0.00 H new ATOM 0 HH22 ARG A 139 13.027 -6.084 14.706 1.00 0.00 H new ATOM 141 N ALA A 140 6.148 -1.147 11.594 1.00 0.00 N ATOM 142 CA ALA A 140 5.928 -0.054 10.663 1.00 0.00 C ATOM 143 C ALA A 140 6.911 1.077 10.969 1.00 0.00 C ATOM 144 O ALA A 140 7.206 1.351 12.132 1.00 0.00 O ATOM 145 CB ALA A 140 4.470 0.403 10.748 1.00 0.00 C ATOM 0 H ALA A 140 6.441 -0.859 12.528 1.00 0.00 H new ATOM 0 HA ALA A 140 6.109 -0.380 9.639 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.304 1.223 10.050 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.813 -0.428 10.494 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.253 0.740 11.762 1.00 0.00 H new ATOM 151 N PHE A 141 7.392 1.704 9.905 1.00 0.00 N ATOM 152 CA PHE A 141 8.337 2.800 10.046 1.00 0.00 C ATOM 153 C PHE A 141 7.860 4.035 9.281 1.00 0.00 C ATOM 154 O PHE A 141 6.911 3.961 8.504 1.00 0.00 O ATOM 155 CB PHE A 141 9.664 2.324 9.450 1.00 0.00 C ATOM 156 CG PHE A 141 10.153 0.986 10.007 1.00 0.00 C ATOM 157 CD1 PHE A 141 9.713 -0.179 9.460 1.00 0.00 C ATOM 158 CD2 PHE A 141 11.027 0.962 11.048 1.00 0.00 C ATOM 159 CE1 PHE A 141 10.167 -1.422 9.976 1.00 0.00 C ATOM 160 CE2 PHE A 141 11.481 -0.281 11.565 1.00 0.00 C ATOM 161 CZ PHE A 141 11.041 -1.446 11.018 1.00 0.00 C ATOM 0 H PHE A 141 7.145 1.474 8.942 1.00 0.00 H new ATOM 0 HA PHE A 141 8.438 3.074 11.096 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.554 2.237 8.369 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.425 3.082 9.633 1.00 0.00 H new ATOM 0 HD1 PHE A 141 9.018 -0.159 8.633 1.00 0.00 H new ATOM 0 HD2 PHE A 141 11.376 1.887 11.482 1.00 0.00 H new ATOM 0 HE1 PHE A 141 9.819 -2.347 9.541 1.00 0.00 H new ATOM 0 HE2 PHE A 141 12.175 -0.301 12.392 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.386 -2.391 11.411 1.00 0.00 H new ATOM 171 N THR A 142 8.543 5.144 9.528 1.00 0.00 N ATOM 172 CA THR A 142 8.201 6.395 8.872 1.00 0.00 C ATOM 173 C THR A 142 8.775 6.427 7.454 1.00 0.00 C ATOM 174 O THR A 142 8.141 6.947 6.536 1.00 0.00 O ATOM 175 CB THR A 142 8.698 7.542 9.754 1.00 0.00 C ATOM 176 OG1 THR A 142 9.859 7.015 10.388 1.00 0.00 O ATOM 177 CG2 THR A 142 7.745 7.845 10.912 1.00 0.00 C ATOM 0 H THR A 142 9.331 5.202 10.173 1.00 0.00 H new ATOM 0 HA THR A 142 7.122 6.499 8.755 1.00 0.00 H new ATOM 0 HB THR A 142 8.827 8.438 9.146 1.00 0.00 H new ATOM 0 HG1 THR A 142 10.247 7.695 10.978 1.00 0.00 H new ATOM 0 HG21 THR A 142 8.145 8.667 11.507 1.00 0.00 H new ATOM 0 HG22 THR A 142 6.769 8.125 10.516 1.00 0.00 H new ATOM 0 HG23 THR A 142 7.642 6.960 11.539 1.00 0.00 H new ATOM 183 N ARG A 143 9.966 5.864 7.319 1.00 0.00 N ATOM 184 CA ARG A 143 10.631 5.822 6.028 1.00 0.00 C ATOM 185 C ARG A 143 10.550 4.414 5.434 1.00 0.00 C ATOM 186 O ARG A 143 10.296 3.448 6.152 1.00 0.00 O ATOM 187 CB ARG A 143 12.100 6.231 6.151 1.00 0.00 C ATOM 188 CG ARG A 143 12.276 7.336 7.195 1.00 0.00 C ATOM 189 CD ARG A 143 13.159 6.864 8.351 1.00 0.00 C ATOM 190 NE ARG A 143 14.430 7.621 8.359 1.00 0.00 N ATOM 191 CZ ARG A 143 14.562 8.862 8.849 1.00 0.00 C ATOM 192 NH1 ARG A 143 14.220 9.122 10.118 1.00 0.00 N ATOM 193 NH2 ARG A 143 15.035 9.842 8.068 1.00 0.00 N ATOM 0 H ARG A 143 10.488 5.433 8.082 1.00 0.00 H new ATOM 0 HA ARG A 143 10.122 6.528 5.371 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.700 5.365 6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.467 6.577 5.185 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.721 8.214 6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.301 7.638 7.578 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.637 7.003 9.298 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.362 5.798 8.252 1.00 0.00 H new ATOM 0 HE ARG A 143 15.257 7.171 7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 143 13.859 8.376 10.712 1.00 0.00 H new ATOM 0 HH12 ARG A 143 14.321 10.066 10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 143 15.294 9.644 7.102 1.00 0.00 H new ATOM 0 HH22 ARG A 143 15.136 10.787 8.440 1.00 0.00 H new ATOM 205 N ARG A 144 10.770 4.341 4.130 1.00 0.00 N ATOM 206 CA ARG A 144 10.725 3.068 3.433 1.00 0.00 C ATOM 207 C ARG A 144 12.001 2.269 3.702 1.00 0.00 C ATOM 208 O ARG A 144 11.943 1.069 3.970 1.00 0.00 O ATOM 209 CB ARG A 144 10.569 3.271 1.924 1.00 0.00 C ATOM 210 CG ARG A 144 9.778 2.122 1.295 1.00 0.00 C ATOM 211 CD ARG A 144 10.693 1.213 0.472 1.00 0.00 C ATOM 212 NE ARG A 144 10.171 -0.172 0.482 1.00 0.00 N ATOM 213 CZ ARG A 144 9.873 -0.870 -0.623 1.00 0.00 C ATOM 214 NH1 ARG A 144 8.832 -0.507 -1.384 1.00 0.00 N ATOM 215 NH2 ARG A 144 10.617 -1.931 -0.966 1.00 0.00 N ATOM 0 H ARG A 144 10.980 5.144 3.537 1.00 0.00 H new ATOM 0 HA ARG A 144 9.862 2.517 3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 144 10.060 4.216 1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.552 3.338 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 144 9.290 1.541 2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.990 2.524 0.658 1.00 0.00 H new ATOM 0 HD2 ARG A 144 10.757 1.579 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 144 11.703 1.233 0.881 1.00 0.00 H new ATOM 0 HE ARG A 144 10.029 -0.623 1.386 1.00 0.00 H new ATOM 0 HH11 ARG A 144 8.266 0.300 -1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 144 8.605 -1.038 -2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 144 11.410 -2.207 -0.386 1.00 0.00 H new ATOM 0 HH22 ARG A 144 10.391 -2.462 -1.807 1.00 0.00 H new ATOM 227 N ASP A 145 13.125 2.966 3.624 1.00 0.00 N ATOM 228 CA ASP A 145 14.414 2.336 3.856 1.00 0.00 C ATOM 229 C ASP A 145 14.349 1.510 5.143 1.00 0.00 C ATOM 230 O ASP A 145 14.860 0.393 5.194 1.00 0.00 O ATOM 231 CB ASP A 145 15.517 3.384 4.022 1.00 0.00 C ATOM 232 CG ASP A 145 15.601 4.020 5.412 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.886 5.023 5.621 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.379 3.488 6.233 1.00 0.00 O ATOM 0 H ASP A 145 13.170 3.961 3.403 1.00 0.00 H new ATOM 0 HA ASP A 145 14.641 1.706 2.996 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.476 2.920 3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.361 4.173 3.287 1.00 0.00 H new ATOM 239 N LEU A 146 13.715 2.093 6.150 1.00 0.00 N ATOM 240 CA LEU A 146 13.576 1.425 7.433 1.00 0.00 C ATOM 241 C LEU A 146 12.791 0.125 7.244 1.00 0.00 C ATOM 242 O LEU A 146 13.051 -0.866 7.924 1.00 0.00 O ATOM 243 CB LEU A 146 12.960 2.371 8.466 1.00 0.00 C ATOM 244 CG LEU A 146 13.947 3.208 9.281 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.045 3.786 8.387 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.219 4.297 10.072 1.00 0.00 C ATOM 0 H LEU A 146 13.292 3.020 6.103 1.00 0.00 H new ATOM 0 HA LEU A 146 14.554 1.152 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.280 3.048 7.949 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.358 1.781 9.157 1.00 0.00 H new ATOM 0 HG LEU A 146 14.433 2.554 10.005 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.733 4.377 8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.590 2.973 7.908 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.596 4.421 7.624 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.943 4.878 10.643 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.689 4.954 9.383 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.505 3.835 10.754 1.00 0.00 H new ATOM 254 N LEU A 147 11.846 0.171 6.316 1.00 0.00 N ATOM 255 CA LEU A 147 11.022 -0.990 6.029 1.00 0.00 C ATOM 256 C LEU A 147 11.852 -2.022 5.263 1.00 0.00 C ATOM 257 O LEU A 147 11.735 -3.223 5.507 1.00 0.00 O ATOM 258 CB LEU A 147 9.741 -0.571 5.304 1.00 0.00 C ATOM 259 CG LEU A 147 9.040 -1.665 4.495 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.523 -2.777 5.409 1.00 0.00 C ATOM 261 CD2 LEU A 147 7.929 -1.075 3.625 1.00 0.00 C ATOM 0 H LEU A 147 11.633 0.995 5.753 1.00 0.00 H new ATOM 0 HA LEU A 147 10.697 -1.465 6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.038 -0.186 6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 147 9.980 0.253 4.632 1.00 0.00 H new ATOM 0 HG LEU A 147 9.771 -2.115 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.029 -3.541 4.809 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.359 -3.223 5.948 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.812 -2.360 6.122 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.447 -1.873 3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.192 -0.583 4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.355 -0.348 2.934 1.00 0.00 H new ATOM 269 N ILE A 148 12.671 -1.518 4.352 1.00 0.00 N ATOM 270 CA ILE A 148 13.521 -2.382 3.549 1.00 0.00 C ATOM 271 C ILE A 148 14.584 -3.020 4.446 1.00 0.00 C ATOM 272 O ILE A 148 14.532 -4.218 4.719 1.00 0.00 O ATOM 273 CB ILE A 148 14.099 -1.611 2.362 1.00 0.00 C ATOM 274 CG1 ILE A 148 12.984 -1.025 1.492 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.057 -2.487 1.553 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.517 -0.623 0.115 1.00 0.00 C ATOM 0 H ILE A 148 12.764 -0.522 4.152 1.00 0.00 H new ATOM 0 HA ILE A 148 12.938 -3.196 3.117 1.00 0.00 H new ATOM 0 HB ILE A 148 14.679 -0.773 2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.185 -1.757 1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.551 -0.155 1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.454 -1.914 0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.878 -2.813 2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.522 -3.359 1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.705 -0.210 -0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.299 0.127 0.232 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.927 -1.500 -0.386 1.00 0.00 H new ATOM 283 N ARG A 149 15.523 -2.191 4.877 1.00 0.00 N ATOM 284 CA ARG A 149 16.597 -2.660 5.736 1.00 0.00 C ATOM 285 C ARG A 149 16.067 -3.690 6.735 1.00 0.00 C ATOM 286 O ARG A 149 16.758 -4.652 7.067 1.00 0.00 O ATOM 287 CB ARG A 149 17.236 -1.499 6.502 1.00 0.00 C ATOM 288 CG ARG A 149 18.707 -1.330 6.114 1.00 0.00 C ATOM 289 CD ARG A 149 19.401 -0.318 7.028 1.00 0.00 C ATOM 290 NE ARG A 149 19.635 0.947 6.295 1.00 0.00 N ATOM 291 CZ ARG A 149 20.327 1.036 5.151 1.00 0.00 C ATOM 292 NH1 ARG A 149 19.697 0.910 3.975 1.00 0.00 N ATOM 293 NH2 ARG A 149 21.649 1.250 5.183 1.00 0.00 N ATOM 0 H ARG A 149 15.563 -1.198 4.648 1.00 0.00 H new ATOM 0 HA ARG A 149 17.353 -3.121 5.100 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.693 -0.578 6.293 1.00 0.00 H new ATOM 0 HB3 ARG A 149 17.157 -1.679 7.574 1.00 0.00 H new ATOM 0 HG2 ARG A 149 19.216 -2.292 6.177 1.00 0.00 H new ATOM 0 HG3 ARG A 149 18.778 -0.999 5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 149 18.787 -0.130 7.909 1.00 0.00 H new ATOM 0 HD3 ARG A 149 20.349 -0.724 7.381 1.00 0.00 H new ATOM 0 HE ARG A 149 19.245 1.805 6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 149 18.691 0.746 3.951 1.00 0.00 H new ATOM 0 HH12 ARG A 149 20.224 0.978 3.104 1.00 0.00 H new ATOM 0 HH21 ARG A 149 22.129 1.345 6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 149 22.176 1.318 4.312 1.00 0.00 H new ATOM 305 N HIS A 150 14.843 -3.453 7.187 1.00 0.00 N ATOM 306 CA HIS A 150 14.213 -4.349 8.141 1.00 0.00 C ATOM 307 C HIS A 150 14.118 -5.753 7.543 1.00 0.00 C ATOM 308 O HIS A 150 14.534 -6.729 8.167 1.00 0.00 O ATOM 309 CB HIS A 150 12.854 -3.801 8.585 1.00 0.00 C ATOM 310 CG HIS A 150 11.919 -4.850 9.137 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.032 -5.355 10.421 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.856 -5.485 8.567 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.073 -6.250 10.604 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.346 -6.330 9.454 1.00 0.00 N ATOM 0 H HIS A 150 14.272 -2.654 6.910 1.00 0.00 H new ATOM 0 HA HIS A 150 14.825 -4.416 9.040 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.013 -3.035 9.344 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.375 -3.313 7.736 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.734 -5.084 11.109 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.491 -5.327 7.563 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.898 -6.817 11.506 1.00 0.00 H new ATOM 322 N ALA A 151 13.568 -5.813 6.338 1.00 0.00 N ATOM 323 CA ALA A 151 13.414 -7.082 5.648 1.00 0.00 C ATOM 324 C ALA A 151 14.791 -7.714 5.438 1.00 0.00 C ATOM 325 O ALA A 151 14.928 -8.936 5.464 1.00 0.00 O ATOM 326 CB ALA A 151 12.667 -6.860 4.331 1.00 0.00 C ATOM 0 H ALA A 151 13.224 -5.003 5.823 1.00 0.00 H new ATOM 0 HA ALA A 151 12.821 -7.774 6.246 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.551 -7.812 3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.684 -6.437 4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.233 -6.172 3.703 1.00 0.00 H new ATOM 332 N GLN A 152 15.777 -6.853 5.233 1.00 0.00 N ATOM 333 CA GLN A 152 17.139 -7.311 5.017 1.00 0.00 C ATOM 334 C GLN A 152 17.848 -7.514 6.357 1.00 0.00 C ATOM 335 O GLN A 152 18.970 -8.016 6.400 1.00 0.00 O ATOM 336 CB GLN A 152 17.913 -6.335 4.129 1.00 0.00 C ATOM 337 CG GLN A 152 17.581 -6.555 2.653 1.00 0.00 C ATOM 338 CD GLN A 152 18.301 -5.532 1.771 1.00 0.00 C ATOM 339 OE1 GLN A 152 17.700 -4.828 0.976 1.00 0.00 O ATOM 340 NE2 GLN A 152 19.617 -5.490 1.955 1.00 0.00 N ATOM 0 H GLN A 152 15.660 -5.840 5.212 1.00 0.00 H new ATOM 0 HA GLN A 152 17.101 -8.269 4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.670 -5.310 4.411 1.00 0.00 H new ATOM 0 HB3 GLN A 152 18.984 -6.464 4.288 1.00 0.00 H new ATOM 0 HG2 GLN A 152 17.871 -7.563 2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.504 -6.476 2.503 1.00 0.00 H new ATOM 0 HE21 GLN A 152 20.056 -6.108 2.637 1.00 0.00 H new ATOM 0 HE22 GLN A 152 20.187 -4.840 1.414 1.00 0.00 H new ATOM 348 N LYS A 153 17.164 -7.116 7.420 1.00 0.00 N ATOM 349 CA LYS A 153 17.714 -7.248 8.758 1.00 0.00 C ATOM 350 C LYS A 153 17.032 -8.416 9.472 1.00 0.00 C ATOM 351 O LYS A 153 17.667 -9.430 9.757 1.00 0.00 O ATOM 352 CB LYS A 153 17.613 -5.921 9.513 1.00 0.00 C ATOM 353 CG LYS A 153 17.440 -6.157 11.014 1.00 0.00 C ATOM 354 CD LYS A 153 17.936 -4.953 11.819 1.00 0.00 C ATOM 355 CE LYS A 153 18.767 -5.403 13.022 1.00 0.00 C ATOM 356 NZ LYS A 153 20.070 -5.946 12.579 1.00 0.00 N ATOM 0 H LYS A 153 16.233 -6.702 7.381 1.00 0.00 H new ATOM 0 HA LYS A 153 18.778 -7.480 8.711 1.00 0.00 H new ATOM 0 HB2 LYS A 153 18.510 -5.328 9.335 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.770 -5.345 9.132 1.00 0.00 H new ATOM 0 HG2 LYS A 153 16.389 -6.341 11.238 1.00 0.00 H new ATOM 0 HG3 LYS A 153 17.990 -7.050 11.311 1.00 0.00 H new ATOM 0 HD2 LYS A 153 18.536 -4.306 11.180 1.00 0.00 H new ATOM 0 HD3 LYS A 153 17.085 -4.364 12.160 1.00 0.00 H new ATOM 0 HE2 LYS A 153 18.927 -4.561 13.696 1.00 0.00 H new ATOM 0 HE3 LYS A 153 18.222 -6.162 13.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 20.736 -5.946 13.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 19.942 -6.919 12.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 20.449 -5.355 11.812 1.00 0.00 H new ATOM 370 N ILE A 154 15.748 -8.234 9.741 1.00 0.00 N ATOM 371 CA ILE A 154 14.972 -9.260 10.417 1.00 0.00 C ATOM 372 C ILE A 154 14.800 -10.461 9.484 1.00 0.00 C ATOM 373 O ILE A 154 15.396 -11.514 9.704 1.00 0.00 O ATOM 374 CB ILE A 154 13.650 -8.684 10.928 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.857 -7.912 12.232 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.593 -9.780 11.071 1.00 0.00 C ATOM 377 CD1 ILE A 154 12.915 -8.420 13.326 1.00 0.00 C ATOM 0 H ILE A 154 15.225 -7.391 9.503 1.00 0.00 H new ATOM 0 HA ILE A 154 15.500 -9.616 11.302 1.00 0.00 H new ATOM 0 HB ILE A 154 13.278 -7.974 10.189 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.891 -8.016 12.560 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.683 -6.850 12.061 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.663 -9.343 11.436 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.419 -10.246 10.101 1.00 0.00 H new ATOM 0 HG23 ILE A 154 12.942 -10.532 11.778 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.083 -7.854 14.242 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.881 -8.292 13.005 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.109 -9.477 13.511 1.00 0.00 H new ATOM 384 N HIS A 155 13.981 -10.262 8.462 1.00 0.00 N ATOM 385 CA HIS A 155 13.723 -11.315 7.494 1.00 0.00 C ATOM 386 C HIS A 155 14.875 -11.384 6.491 1.00 0.00 C ATOM 387 O HIS A 155 14.733 -11.968 5.417 1.00 0.00 O ATOM 388 CB HIS A 155 12.362 -11.113 6.822 1.00 0.00 C ATOM 389 CG HIS A 155 11.320 -10.492 7.720 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.726 -11.177 8.766 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.772 -9.243 7.718 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.861 -10.367 9.359 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.891 -9.170 8.708 1.00 0.00 N ATOM 0 H HIS A 155 13.487 -9.388 8.283 1.00 0.00 H new ATOM 0 HA HIS A 155 13.673 -12.278 8.003 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.492 -10.481 5.943 1.00 0.00 H new ATOM 0 HB3 HIS A 155 11.995 -12.077 6.470 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.921 -12.141 9.035 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.014 -8.448 7.028 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.241 -10.612 10.209 1.00 0.00 H new ATOM 401 N SER A 156 15.990 -10.782 6.876 1.00 0.00 N ATOM 402 CA SER A 156 17.167 -10.767 6.024 1.00 0.00 C ATOM 403 C SER A 156 16.960 -11.705 4.832 1.00 0.00 C ATOM 404 O SER A 156 17.452 -12.832 4.833 1.00 0.00 O ATOM 405 CB SER A 156 18.418 -11.170 6.806 1.00 0.00 C ATOM 406 OG SER A 156 18.191 -11.171 8.213 1.00 0.00 O ATOM 0 H SER A 156 16.104 -10.300 7.768 1.00 0.00 H new ATOM 0 HA SER A 156 17.313 -9.751 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 156 18.739 -12.163 6.490 1.00 0.00 H new ATOM 0 HB3 SER A 156 19.230 -10.482 6.570 1.00 0.00 H new ATOM 0 HG SER A 156 18.237 -10.253 8.552 1.00 0.00 H new ATOM 412 N GLY A 157 16.234 -11.204 3.844 1.00 0.00 N ATOM 413 CA GLY A 157 15.956 -11.982 2.650 1.00 0.00 C ATOM 414 C GLY A 157 14.913 -11.288 1.773 1.00 0.00 C ATOM 415 O GLY A 157 13.738 -11.223 2.132 1.00 0.00 O ATOM 0 H GLY A 157 15.830 -10.268 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 157 16.876 -12.125 2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 157 15.598 -12.972 2.932 1.00 0.00 H new ATOM 419 N ASN A 158 15.379 -10.787 0.638 1.00 0.00 N ATOM 420 CA ASN A 158 14.500 -10.100 -0.294 1.00 0.00 C ATOM 421 C ASN A 158 14.794 -10.583 -1.715 1.00 0.00 C ATOM 422 O ASN A 158 15.948 -10.607 -2.140 1.00 0.00 O ATOM 423 CB ASN A 158 14.729 -8.588 -0.252 1.00 0.00 C ATOM 424 CG ASN A 158 14.009 -7.958 0.944 1.00 0.00 C ATOM 425 OD1 ASN A 158 14.572 -7.186 1.703 1.00 0.00 O ATOM 426 ND2 ASN A 158 12.738 -8.328 1.066 1.00 0.00 N ATOM 0 H ASN A 158 16.354 -10.843 0.343 1.00 0.00 H new ATOM 0 HA ASN A 158 13.470 -10.318 -0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 158 15.797 -8.380 -0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 158 14.370 -8.136 -1.177 1.00 0.00 H new ATOM 0 HD21 ASN A 158 12.171 -7.962 1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 158 12.329 -8.978 0.395 1.00 0.00 H new ATOM 432 N LEU A 159 13.730 -10.955 -2.411 1.00 0.00 N ATOM 433 CA LEU A 159 13.858 -11.436 -3.776 1.00 0.00 C ATOM 434 C LEU A 159 12.744 -10.832 -4.632 1.00 0.00 C ATOM 435 O LEU A 159 12.631 -9.611 -4.740 1.00 0.00 O ATOM 436 CB LEU A 159 13.895 -12.965 -3.804 1.00 0.00 C ATOM 437 CG LEU A 159 14.211 -13.604 -5.158 1.00 0.00 C ATOM 438 CD1 LEU A 159 12.943 -14.149 -5.817 1.00 0.00 C ATOM 439 CD2 LEU A 159 14.952 -12.623 -6.068 1.00 0.00 C ATOM 0 H LEU A 159 12.774 -10.933 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 159 14.804 -11.109 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 159 14.638 -13.304 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 159 12.929 -13.338 -3.465 1.00 0.00 H new ATOM 0 HG LEU A 159 14.875 -14.451 -4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 159 13.196 -14.598 -6.778 1.00 0.00 H new ATOM 0 HD12 LEU A 159 12.493 -14.903 -5.172 1.00 0.00 H new ATOM 0 HD13 LEU A 159 12.235 -13.335 -5.972 1.00 0.00 H new ATOM 0 HD21 LEU A 159 15.164 -13.102 -7.024 1.00 0.00 H new ATOM 0 HD22 LEU A 159 14.332 -11.742 -6.234 1.00 0.00 H new ATOM 0 HD23 LEU A 159 15.888 -12.325 -5.596 1.00 0.00 H new TER 447 LEU A 159 HETATM 448 ZN ZN A 160 8.826 -7.462 9.117 1.00 0.00 ZN