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=-4.1!) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 153 LYS NZ :NH3+ 167:sc= -0.302 (180deg=-0.819) USER MOD Single : A 156 SER OG : rot -96:sc= 0.978 USER MOD Single : A 158 ASN :FLIP amide:sc= -0.129 F(o=-5.6!,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 130 -1.490 1.176 2.717 1.00 0.00 N ATOM 2 CA LYS A 130 -0.455 1.773 1.892 1.00 0.00 C ATOM 3 C LYS A 130 0.448 2.647 2.767 1.00 0.00 C ATOM 4 O LYS A 130 0.696 3.807 2.444 1.00 0.00 O ATOM 5 CB LYS A 130 -1.075 2.521 0.710 1.00 0.00 C ATOM 6 CG LYS A 130 -1.998 1.603 -0.095 1.00 0.00 C ATOM 7 CD LYS A 130 -1.397 0.203 -0.231 1.00 0.00 C ATOM 8 CE LYS A 130 -2.125 -0.604 -1.307 1.00 0.00 C ATOM 9 NZ LYS A 130 -1.261 -1.694 -1.811 1.00 0.00 N ATOM 0 HA LYS A 130 0.175 0.999 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.638 3.381 1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -0.286 2.907 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -2.970 1.539 0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.166 2.028 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -0.339 0.280 -0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.460 -0.318 0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -3.045 -1.021 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.411 0.051 -2.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -1.771 -2.232 -2.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -0.395 -1.289 -2.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -1.009 -2.328 -1.026 1.00 0.00 H new ATOM 23 N ALA A 131 0.913 2.055 3.858 1.00 0.00 N ATOM 24 CA ALA A 131 1.782 2.765 4.781 1.00 0.00 C ATOM 25 C ALA A 131 2.928 1.845 5.204 1.00 0.00 C ATOM 26 O ALA A 131 2.700 0.703 5.598 1.00 0.00 O ATOM 27 CB ALA A 131 0.962 3.262 5.973 1.00 0.00 C ATOM 0 H ALA A 131 0.704 1.092 4.123 1.00 0.00 H new ATOM 0 HA ALA A 131 2.221 3.639 4.301 1.00 0.00 H new ATOM 0 HB1 ALA A 131 1.613 3.795 6.666 1.00 0.00 H new ATOM 0 HB2 ALA A 131 0.179 3.934 5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 131 0.508 2.412 6.482 1.00 0.00 H new ATOM 33 N TYR A 132 4.138 2.378 5.109 1.00 0.00 N ATOM 34 CA TYR A 132 5.321 1.620 5.477 1.00 0.00 C ATOM 35 C TYR A 132 5.064 0.774 6.725 1.00 0.00 C ATOM 36 O TYR A 132 5.297 1.226 7.846 1.00 0.00 O ATOM 37 CB TYR A 132 6.404 2.654 5.791 1.00 0.00 C ATOM 38 CG TYR A 132 6.489 3.794 4.775 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.055 3.574 3.536 1.00 0.00 C ATOM 40 CD2 TYR A 132 5.998 5.043 5.097 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.135 4.647 2.579 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.078 6.117 4.141 1.00 0.00 C ATOM 43 CZ TYR A 132 6.642 5.867 2.929 1.00 0.00 C ATOM 44 OH TYR A 132 6.717 6.880 2.025 1.00 0.00 O ATOM 0 H TYR A 132 4.324 3.326 4.782 1.00 0.00 H new ATOM 0 HA TYR A 132 5.609 0.944 4.672 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.215 3.075 6.779 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.370 2.151 5.839 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.438 2.596 3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.554 5.215 6.066 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.576 4.488 1.606 1.00 0.00 H new ATOM 0 HE2 TYR A 132 5.699 7.099 4.381 1.00 0.00 H new ATOM 0 HH TYR A 132 6.326 7.692 2.410 1.00 0.00 H new ATOM 54 N ALA A 133 4.585 -0.439 6.491 1.00 0.00 N ATOM 55 CA ALA A 133 4.293 -1.353 7.583 1.00 0.00 C ATOM 56 C ALA A 133 4.574 -2.788 7.130 1.00 0.00 C ATOM 57 O ALA A 133 3.786 -3.373 6.388 1.00 0.00 O ATOM 58 CB ALA A 133 2.846 -1.157 8.040 1.00 0.00 C ATOM 0 H ALA A 133 4.392 -0.811 5.561 1.00 0.00 H new ATOM 0 HA ALA A 133 4.935 -1.146 8.439 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.627 -1.842 8.859 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.707 -0.130 8.379 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.171 -1.358 7.208 1.00 0.00 H new ATOM 64 N CYS A 134 5.697 -3.313 7.598 1.00 0.00 N ATOM 65 CA CYS A 134 6.090 -4.668 7.250 1.00 0.00 C ATOM 66 C CYS A 134 4.924 -5.604 7.576 1.00 0.00 C ATOM 67 O CYS A 134 4.584 -5.796 8.742 1.00 0.00 O ATOM 68 CB CYS A 134 7.375 -5.085 7.967 1.00 0.00 C ATOM 69 SG CYS A 134 8.079 -6.576 7.173 1.00 0.00 S ATOM 0 H CYS A 134 6.347 -2.825 8.215 1.00 0.00 H new ATOM 0 HA CYS A 134 6.312 -4.724 6.184 1.00 0.00 H new ATOM 0 HB2 CYS A 134 8.099 -4.271 7.937 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.166 -5.287 9.018 1.00 0.00 H new ATOM 74 N GLY A 135 4.344 -6.164 6.523 1.00 0.00 N ATOM 75 CA GLY A 135 3.225 -7.076 6.683 1.00 0.00 C ATOM 76 C GLY A 135 3.691 -8.425 7.232 1.00 0.00 C ATOM 77 O GLY A 135 2.889 -9.345 7.392 1.00 0.00 O ATOM 0 H GLY A 135 4.629 -6.003 5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.489 -6.639 7.358 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.730 -7.222 5.723 1.00 0.00 H new ATOM 81 N LEU A 136 4.984 -8.501 7.508 1.00 0.00 N ATOM 82 CA LEU A 136 5.567 -9.723 8.036 1.00 0.00 C ATOM 83 C LEU A 136 5.573 -9.660 9.565 1.00 0.00 C ATOM 84 O LEU A 136 4.916 -10.462 10.226 1.00 0.00 O ATOM 85 CB LEU A 136 6.948 -9.966 7.426 1.00 0.00 C ATOM 86 CG LEU A 136 6.980 -10.212 5.916 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.720 -9.085 5.192 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.573 -11.585 5.596 1.00 0.00 C ATOM 0 H LEU A 136 5.645 -7.736 7.376 1.00 0.00 H new ATOM 0 HA LEU A 136 4.964 -10.586 7.753 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.578 -9.104 7.647 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.397 -10.825 7.924 1.00 0.00 H new ATOM 0 HG LEU A 136 5.954 -10.211 5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.728 -9.285 4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.215 -8.138 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.745 -9.029 5.558 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.584 -11.734 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.592 -11.640 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.967 -12.361 6.063 1.00 0.00 H new ATOM 96 N CYS A 137 6.322 -8.698 10.083 1.00 0.00 N ATOM 97 CA CYS A 137 6.422 -8.519 11.521 1.00 0.00 C ATOM 98 C CYS A 137 5.324 -7.551 11.964 1.00 0.00 C ATOM 99 O CYS A 137 5.003 -7.469 13.147 1.00 0.00 O ATOM 100 CB CYS A 137 7.812 -8.033 11.936 1.00 0.00 C ATOM 101 SG CYS A 137 8.234 -6.500 11.030 1.00 0.00 S ATOM 0 H CYS A 137 6.866 -8.034 9.532 1.00 0.00 H new ATOM 0 HA CYS A 137 6.281 -9.478 12.019 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.836 -7.849 13.010 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.553 -8.804 11.728 1.00 0.00 H new ATOM 106 N ASN A 138 4.776 -6.842 10.987 1.00 0.00 N ATOM 107 CA ASN A 138 3.721 -5.882 11.261 1.00 0.00 C ATOM 108 C ASN A 138 4.344 -4.522 11.582 1.00 0.00 C ATOM 109 O ASN A 138 3.650 -3.506 11.602 1.00 0.00 O ATOM 110 CB ASN A 138 2.883 -6.314 12.465 1.00 0.00 C ATOM 111 CG ASN A 138 2.583 -7.814 12.415 1.00 0.00 C ATOM 112 OD1 ASN A 138 2.866 -8.559 13.338 1.00 0.00 O ATOM 113 ND2 ASN A 138 1.998 -8.212 11.289 1.00 0.00 N ATOM 0 H ASN A 138 5.043 -6.914 10.005 1.00 0.00 H new ATOM 0 HA ASN A 138 3.083 -5.823 10.380 1.00 0.00 H new ATOM 0 HB2 ASN A 138 3.414 -6.076 13.386 1.00 0.00 H new ATOM 0 HB3 ASN A 138 1.949 -5.753 12.482 1.00 0.00 H new ATOM 0 HD21 ASN A 138 1.758 -9.195 11.159 1.00 0.00 H new ATOM 0 HD22 ASN A 138 1.789 -7.534 10.556 1.00 0.00 H new ATOM 119 N ARG A 139 5.647 -4.546 11.825 1.00 0.00 N ATOM 120 CA ARG A 139 6.370 -3.327 12.144 1.00 0.00 C ATOM 121 C ARG A 139 6.010 -2.221 11.152 1.00 0.00 C ATOM 122 O ARG A 139 5.697 -2.497 9.994 1.00 0.00 O ATOM 123 CB ARG A 139 7.882 -3.561 12.110 1.00 0.00 C ATOM 124 CG ARG A 139 8.355 -4.271 13.381 1.00 0.00 C ATOM 125 CD ARG A 139 9.088 -3.302 14.310 1.00 0.00 C ATOM 126 NE ARG A 139 8.615 -1.919 14.074 1.00 0.00 N ATOM 127 CZ ARG A 139 9.287 -0.822 14.446 1.00 0.00 C ATOM 128 NH1 ARG A 139 10.210 -0.897 15.415 1.00 0.00 N ATOM 129 NH2 ARG A 139 9.037 0.352 13.850 1.00 0.00 N ATOM 0 H ARG A 139 6.220 -5.390 11.807 1.00 0.00 H new ATOM 0 HA ARG A 139 6.082 -3.024 13.151 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.142 -4.159 11.237 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.399 -2.607 12.008 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.499 -4.702 13.901 1.00 0.00 H new ATOM 0 HG3 ARG A 139 9.016 -5.096 13.116 1.00 0.00 H new ATOM 0 HD2 ARG A 139 8.916 -3.582 15.349 1.00 0.00 H new ATOM 0 HD3 ARG A 139 10.163 -3.362 14.137 1.00 0.00 H new ATOM 0 HE ARG A 139 7.721 -1.794 13.598 1.00 0.00 H new ATOM 0 HH11 ARG A 139 10.401 -1.790 15.869 1.00 0.00 H new ATOM 0 HH12 ARG A 139 10.722 -0.061 15.698 1.00 0.00 H new ATOM 0 HH21 ARG A 139 8.335 0.410 13.113 1.00 0.00 H new ATOM 0 HH22 ARG A 139 9.549 1.187 14.134 1.00 0.00 H new ATOM 141 N ALA A 140 6.067 -0.990 11.640 1.00 0.00 N ATOM 142 CA ALA A 140 5.750 0.160 10.811 1.00 0.00 C ATOM 143 C ALA A 140 6.764 1.274 11.082 1.00 0.00 C ATOM 144 O ALA A 140 6.930 1.702 12.223 1.00 0.00 O ATOM 145 CB ALA A 140 4.311 0.603 11.079 1.00 0.00 C ATOM 0 H ALA A 140 6.328 -0.764 12.600 1.00 0.00 H new ATOM 0 HA ALA A 140 5.819 -0.099 9.754 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.074 1.466 10.457 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.629 -0.214 10.842 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.203 0.873 12.130 1.00 0.00 H new ATOM 151 N PHE A 141 7.415 1.710 10.015 1.00 0.00 N ATOM 152 CA PHE A 141 8.408 2.765 10.123 1.00 0.00 C ATOM 153 C PHE A 141 7.929 4.042 9.429 1.00 0.00 C ATOM 154 O PHE A 141 7.058 3.992 8.561 1.00 0.00 O ATOM 155 CB PHE A 141 9.673 2.264 9.425 1.00 0.00 C ATOM 156 CG PHE A 141 10.120 0.870 9.873 1.00 0.00 C ATOM 157 CD1 PHE A 141 10.912 0.730 10.969 1.00 0.00 C ATOM 158 CD2 PHE A 141 9.726 -0.227 9.174 1.00 0.00 C ATOM 159 CE1 PHE A 141 11.327 -0.563 11.385 1.00 0.00 C ATOM 160 CE2 PHE A 141 10.141 -1.520 9.590 1.00 0.00 C ATOM 161 CZ PHE A 141 10.933 -1.660 10.686 1.00 0.00 C ATOM 0 H PHE A 141 7.274 1.352 9.070 1.00 0.00 H new ATOM 0 HA PHE A 141 8.588 2.999 11.172 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.501 2.251 8.349 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.482 2.971 9.610 1.00 0.00 H new ATOM 0 HD1 PHE A 141 11.226 1.602 11.523 1.00 0.00 H new ATOM 0 HD2 PHE A 141 9.098 -0.116 8.303 1.00 0.00 H new ATOM 0 HE1 PHE A 141 11.955 -0.674 12.256 1.00 0.00 H new ATOM 0 HE2 PHE A 141 9.827 -2.392 9.036 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.249 -2.643 11.001 1.00 0.00 H new ATOM 171 N THR A 142 8.519 5.157 9.838 1.00 0.00 N ATOM 172 CA THR A 142 8.163 6.444 9.266 1.00 0.00 C ATOM 173 C THR A 142 8.791 6.604 7.880 1.00 0.00 C ATOM 174 O THR A 142 8.479 7.550 7.159 1.00 0.00 O ATOM 175 CB THR A 142 8.587 7.533 10.254 1.00 0.00 C ATOM 176 OG1 THR A 142 7.522 8.479 10.206 1.00 0.00 O ATOM 177 CG2 THR A 142 9.806 8.321 9.770 1.00 0.00 C ATOM 0 H THR A 142 9.240 5.195 10.558 1.00 0.00 H new ATOM 0 HA THR A 142 7.087 6.524 9.112 1.00 0.00 H new ATOM 0 HB THR A 142 8.808 7.080 11.220 1.00 0.00 H new ATOM 0 HG1 THR A 142 7.714 9.219 10.819 1.00 0.00 H new ATOM 0 HG21 THR A 142 10.065 9.081 10.508 1.00 0.00 H new ATOM 0 HG22 THR A 142 10.649 7.642 9.637 1.00 0.00 H new ATOM 0 HG23 THR A 142 9.574 8.802 8.820 1.00 0.00 H new ATOM 183 N ARG A 143 9.664 5.664 7.549 1.00 0.00 N ATOM 184 CA ARG A 143 10.337 5.689 6.262 1.00 0.00 C ATOM 185 C ARG A 143 10.212 4.330 5.571 1.00 0.00 C ATOM 186 O ARG A 143 9.815 3.347 6.194 1.00 0.00 O ATOM 187 CB ARG A 143 11.819 6.037 6.423 1.00 0.00 C ATOM 188 CG ARG A 143 12.028 7.025 7.572 1.00 0.00 C ATOM 189 CD ARG A 143 12.764 6.361 8.738 1.00 0.00 C ATOM 190 NE ARG A 143 14.009 7.102 9.041 1.00 0.00 N ATOM 191 CZ ARG A 143 14.051 8.244 9.741 1.00 0.00 C ATOM 192 NH1 ARG A 143 13.895 9.418 9.117 1.00 0.00 N ATOM 193 NH2 ARG A 143 14.250 8.209 11.065 1.00 0.00 N ATOM 0 H ARG A 143 9.921 4.881 8.150 1.00 0.00 H new ATOM 0 HA ARG A 143 9.859 6.456 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.391 5.129 6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.198 6.466 5.496 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.599 7.884 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.064 7.401 7.913 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.122 6.338 9.618 1.00 0.00 H new ATOM 0 HD3 ARG A 143 12.999 5.326 8.488 1.00 0.00 H new ATOM 0 HE ARG A 143 14.889 6.720 8.696 1.00 0.00 H new ATOM 0 HH11 ARG A 143 13.744 9.443 8.109 1.00 0.00 H new ATOM 0 HH12 ARG A 143 13.927 10.287 9.650 1.00 0.00 H new ATOM 0 HH21 ARG A 143 14.369 7.314 11.539 1.00 0.00 H new ATOM 0 HH22 ARG A 143 14.282 9.077 11.599 1.00 0.00 H new ATOM 205 N ARG A 144 10.559 4.318 4.292 1.00 0.00 N ATOM 206 CA ARG A 144 10.490 3.095 3.509 1.00 0.00 C ATOM 207 C ARG A 144 11.814 2.334 3.595 1.00 0.00 C ATOM 208 O ARG A 144 11.839 1.109 3.491 1.00 0.00 O ATOM 209 CB ARG A 144 10.176 3.397 2.043 1.00 0.00 C ATOM 210 CG ARG A 144 9.530 2.190 1.360 1.00 0.00 C ATOM 211 CD ARG A 144 10.515 1.023 1.262 1.00 0.00 C ATOM 212 NE ARG A 144 10.288 0.274 0.007 1.00 0.00 N ATOM 213 CZ ARG A 144 10.208 0.843 -1.203 1.00 0.00 C ATOM 214 NH1 ARG A 144 9.046 1.364 -1.623 1.00 0.00 N ATOM 215 NH2 ARG A 144 11.288 0.891 -1.995 1.00 0.00 N ATOM 0 H ARG A 144 10.889 5.135 3.778 1.00 0.00 H new ATOM 0 HA ARG A 144 9.688 2.482 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 144 9.508 4.256 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.093 3.668 1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 144 8.648 1.880 1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 144 9.192 2.470 0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 144 11.539 1.397 1.292 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.392 0.360 2.118 1.00 0.00 H new ATOM 0 HE ARG A 144 10.186 -0.739 0.067 1.00 0.00 H new ATOM 0 HH11 ARG A 144 8.223 1.327 -1.021 1.00 0.00 H new ATOM 0 HH12 ARG A 144 8.985 1.797 -2.544 1.00 0.00 H new ATOM 0 HH21 ARG A 144 12.172 0.494 -1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 144 11.226 1.324 -2.916 1.00 0.00 H new ATOM 227 N ASP A 145 12.885 3.094 3.783 1.00 0.00 N ATOM 228 CA ASP A 145 14.209 2.506 3.884 1.00 0.00 C ATOM 229 C ASP A 145 14.242 1.531 5.062 1.00 0.00 C ATOM 230 O ASP A 145 14.785 0.433 4.948 1.00 0.00 O ATOM 231 CB ASP A 145 15.271 3.581 4.130 1.00 0.00 C ATOM 232 CG ASP A 145 15.394 4.047 5.582 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.392 4.591 6.091 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.490 3.848 6.150 1.00 0.00 O ATOM 0 H ASP A 145 12.861 4.110 3.868 1.00 0.00 H new ATOM 0 HA ASP A 145 14.423 1.994 2.946 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.238 3.197 3.804 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.044 4.445 3.505 1.00 0.00 H new ATOM 239 N LEU A 146 13.657 1.968 6.167 1.00 0.00 N ATOM 240 CA LEU A 146 13.611 1.146 7.365 1.00 0.00 C ATOM 241 C LEU A 146 12.813 -0.126 7.077 1.00 0.00 C ATOM 242 O LEU A 146 13.088 -1.179 7.650 1.00 0.00 O ATOM 243 CB LEU A 146 13.076 1.954 8.549 1.00 0.00 C ATOM 244 CG LEU A 146 14.117 2.734 9.355 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.188 3.327 8.438 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.450 3.803 10.224 1.00 0.00 C ATOM 0 H LEU A 146 13.211 2.881 6.258 1.00 0.00 H new ATOM 0 HA LEU A 146 14.615 0.833 7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.332 2.658 8.176 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.559 1.272 9.224 1.00 0.00 H new ATOM 0 HG LEU A 146 14.618 2.039 10.028 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.915 3.876 9.036 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.692 2.524 7.901 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.721 4.004 7.723 1.00 0.00 H new ATOM 0 HD21 LEU A 146 14.212 4.342 10.786 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.906 4.501 9.588 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.756 3.327 10.917 1.00 0.00 H new ATOM 254 N LEU A 147 11.838 0.014 6.190 1.00 0.00 N ATOM 255 CA LEU A 147 10.998 -1.111 5.819 1.00 0.00 C ATOM 256 C LEU A 147 11.828 -2.125 5.029 1.00 0.00 C ATOM 257 O LEU A 147 11.649 -3.333 5.182 1.00 0.00 O ATOM 258 CB LEU A 147 9.752 -0.627 5.075 1.00 0.00 C ATOM 259 CG LEU A 147 8.977 -1.692 4.297 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.883 -2.994 5.096 1.00 0.00 C ATOM 261 CD2 LEU A 147 7.599 -1.175 3.880 1.00 0.00 C ATOM 0 H LEU A 147 11.612 0.889 5.718 1.00 0.00 H new ATOM 0 HA LEU A 147 10.633 -1.622 6.710 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.076 -0.171 5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.051 0.157 4.379 1.00 0.00 H new ATOM 0 HG LEU A 147 9.527 -1.913 3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.327 -3.735 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.886 -3.370 5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 147 8.369 -2.806 6.038 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.070 -1.953 3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.027 -0.907 4.768 1.00 0.00 H new ATOM 0 HD23 LEU A 147 7.717 -0.297 3.245 1.00 0.00 H new ATOM 269 N ILE A 148 12.721 -1.597 4.204 1.00 0.00 N ATOM 270 CA ILE A 148 13.580 -2.441 3.392 1.00 0.00 C ATOM 271 C ILE A 148 14.640 -3.091 4.283 1.00 0.00 C ATOM 272 O ILE A 148 14.563 -4.283 4.577 1.00 0.00 O ATOM 273 CB ILE A 148 14.163 -1.644 2.223 1.00 0.00 C ATOM 274 CG1 ILE A 148 13.059 -0.933 1.439 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.021 -2.538 1.324 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.525 -0.591 0.023 1.00 0.00 C ATOM 0 H ILE A 148 12.868 -0.595 4.081 1.00 0.00 H new ATOM 0 HA ILE A 148 13.004 -3.249 2.941 1.00 0.00 H new ATOM 0 HB ILE A 148 14.817 -0.872 2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.175 -1.569 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.768 -0.021 1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.423 -1.947 0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.842 -2.957 1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.409 -3.347 0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.721 -0.086 -0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.394 0.065 0.074 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.792 -1.507 -0.503 1.00 0.00 H new ATOM 283 N ARG A 149 15.605 -2.279 4.688 1.00 0.00 N ATOM 284 CA ARG A 149 16.680 -2.761 5.540 1.00 0.00 C ATOM 285 C ARG A 149 16.138 -3.760 6.564 1.00 0.00 C ATOM 286 O ARG A 149 16.803 -4.742 6.889 1.00 0.00 O ATOM 287 CB ARG A 149 17.359 -1.603 6.276 1.00 0.00 C ATOM 288 CG ARG A 149 18.854 -1.549 5.954 1.00 0.00 C ATOM 289 CD ARG A 149 19.647 -0.973 7.128 1.00 0.00 C ATOM 290 NE ARG A 149 21.039 -0.692 6.708 1.00 0.00 N ATOM 291 CZ ARG A 149 22.092 -0.718 7.535 1.00 0.00 C ATOM 292 NH1 ARG A 149 22.664 -1.886 7.855 1.00 0.00 N ATOM 293 NH2 ARG A 149 22.574 0.425 8.043 1.00 0.00 N ATOM 0 H ARG A 149 15.666 -1.291 4.442 1.00 0.00 H new ATOM 0 HA ARG A 149 17.415 -3.253 4.902 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.888 -0.662 5.993 1.00 0.00 H new ATOM 0 HB3 ARG A 149 17.219 -1.719 7.351 1.00 0.00 H new ATOM 0 HG2 ARG A 149 19.216 -2.551 5.722 1.00 0.00 H new ATOM 0 HG3 ARG A 149 19.017 -0.938 5.066 1.00 0.00 H new ATOM 0 HD2 ARG A 149 19.174 -0.058 7.483 1.00 0.00 H new ATOM 0 HD3 ARG A 149 19.644 -1.677 7.960 1.00 0.00 H new ATOM 0 HE ARG A 149 21.206 -0.464 5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 149 22.298 -2.756 7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 149 23.466 -1.905 8.485 1.00 0.00 H new ATOM 0 HH21 ARG A 149 22.139 1.315 7.800 1.00 0.00 H new ATOM 0 HH22 ARG A 149 23.376 0.405 8.673 1.00 0.00 H new ATOM 305 N HIS A 150 14.936 -3.475 7.043 1.00 0.00 N ATOM 306 CA HIS A 150 14.299 -4.337 8.024 1.00 0.00 C ATOM 307 C HIS A 150 14.200 -5.760 7.468 1.00 0.00 C ATOM 308 O HIS A 150 14.534 -6.722 8.157 1.00 0.00 O ATOM 309 CB HIS A 150 12.942 -3.770 8.444 1.00 0.00 C ATOM 310 CG HIS A 150 12.002 -4.795 9.030 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.067 -5.206 10.350 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.973 -5.488 8.462 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.117 -6.106 10.556 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.440 -6.280 9.384 1.00 0.00 N ATOM 0 H HIS A 150 14.387 -2.660 6.770 1.00 0.00 H new ATOM 0 HA HIS A 150 14.907 -4.378 8.928 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.102 -2.978 9.176 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.467 -3.311 7.577 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.734 -4.872 11.046 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.647 -5.406 7.436 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.914 -6.613 11.488 1.00 0.00 H new ATOM 322 N ALA A 151 13.738 -5.847 6.229 1.00 0.00 N ATOM 323 CA ALA A 151 13.591 -7.135 5.574 1.00 0.00 C ATOM 324 C ALA A 151 14.958 -7.814 5.481 1.00 0.00 C ATOM 325 O ALA A 151 15.062 -9.031 5.627 1.00 0.00 O ATOM 326 CB ALA A 151 12.943 -6.939 4.202 1.00 0.00 C ATOM 0 H ALA A 151 13.461 -5.046 5.662 1.00 0.00 H new ATOM 0 HA ALA A 151 12.938 -7.788 6.153 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.833 -7.906 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.962 -6.480 4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.572 -6.291 3.592 1.00 0.00 H new ATOM 332 N GLN A 152 15.974 -6.998 5.238 1.00 0.00 N ATOM 333 CA GLN A 152 17.331 -7.505 5.124 1.00 0.00 C ATOM 334 C GLN A 152 17.981 -7.598 6.505 1.00 0.00 C ATOM 335 O GLN A 152 19.154 -7.951 6.621 1.00 0.00 O ATOM 336 CB GLN A 152 18.164 -6.633 4.183 1.00 0.00 C ATOM 337 CG GLN A 152 17.884 -6.981 2.720 1.00 0.00 C ATOM 338 CD GLN A 152 18.869 -6.272 1.788 1.00 0.00 C ATOM 339 OE1 GLN A 152 19.761 -6.874 1.213 1.00 0.00 O ATOM 340 NE2 GLN A 152 18.660 -4.964 1.673 1.00 0.00 N ATOM 0 H GLN A 152 15.884 -5.989 5.117 1.00 0.00 H new ATOM 0 HA GLN A 152 17.289 -8.507 4.696 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.937 -5.582 4.360 1.00 0.00 H new ATOM 0 HB3 GLN A 152 19.224 -6.771 4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 152 17.957 -8.059 2.579 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.864 -6.694 2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 152 17.894 -4.523 2.183 1.00 0.00 H new ATOM 0 HE22 GLN A 152 19.265 -4.401 1.075 1.00 0.00 H new ATOM 348 N LYS A 153 17.191 -7.274 7.519 1.00 0.00 N ATOM 349 CA LYS A 153 17.675 -7.317 8.888 1.00 0.00 C ATOM 350 C LYS A 153 17.018 -8.488 9.622 1.00 0.00 C ATOM 351 O LYS A 153 17.673 -9.485 9.920 1.00 0.00 O ATOM 352 CB LYS A 153 17.463 -5.965 9.574 1.00 0.00 C ATOM 353 CG LYS A 153 17.960 -6.001 11.020 1.00 0.00 C ATOM 354 CD LYS A 153 18.750 -4.735 11.360 1.00 0.00 C ATOM 355 CE LYS A 153 18.964 -4.611 12.870 1.00 0.00 C ATOM 356 NZ LYS A 153 18.896 -5.941 13.515 1.00 0.00 N ATOM 0 H LYS A 153 16.219 -6.981 7.419 1.00 0.00 H new ATOM 0 HA LYS A 153 18.751 -7.493 8.905 1.00 0.00 H new ATOM 0 HB2 LYS A 153 17.991 -5.187 9.023 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.404 -5.706 9.556 1.00 0.00 H new ATOM 0 HG2 LYS A 153 17.112 -6.098 11.698 1.00 0.00 H new ATOM 0 HG3 LYS A 153 18.589 -6.878 11.170 1.00 0.00 H new ATOM 0 HD2 LYS A 153 19.715 -4.757 10.853 1.00 0.00 H new ATOM 0 HD3 LYS A 153 18.216 -3.859 10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 153 19.933 -4.153 13.069 1.00 0.00 H new ATOM 0 HE3 LYS A 153 18.207 -3.954 13.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 19.256 -5.874 14.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 17.909 -6.268 13.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 19.475 -6.617 12.978 1.00 0.00 H new ATOM 370 N ILE A 154 15.730 -8.329 9.890 1.00 0.00 N ATOM 371 CA ILE A 154 14.976 -9.360 10.582 1.00 0.00 C ATOM 372 C ILE A 154 14.799 -10.564 9.655 1.00 0.00 C ATOM 373 O ILE A 154 15.314 -11.647 9.933 1.00 0.00 O ATOM 374 CB ILE A 154 13.658 -8.794 11.114 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.895 -7.922 12.349 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.652 -9.914 11.387 1.00 0.00 C ATOM 377 CD1 ILE A 154 12.884 -8.247 13.451 1.00 0.00 C ATOM 0 H ILE A 154 15.189 -7.501 9.640 1.00 0.00 H new ATOM 0 HA ILE A 154 15.522 -9.709 11.458 1.00 0.00 H new ATOM 0 HB ILE A 154 13.226 -8.153 10.346 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.907 -8.079 12.721 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.816 -6.870 12.076 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.724 -9.485 11.764 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.452 -10.457 10.463 1.00 0.00 H new ATOM 0 HG23 ILE A 154 13.063 -10.599 12.128 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.074 -7.614 14.318 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.874 -8.065 13.083 1.00 0.00 H new ATOM 0 HD13 ILE A 154 12.983 -9.294 13.738 1.00 0.00 H new ATOM 384 N HIS A 155 14.070 -10.336 8.574 1.00 0.00 N ATOM 385 CA HIS A 155 13.818 -11.389 7.605 1.00 0.00 C ATOM 386 C HIS A 155 14.980 -11.462 6.613 1.00 0.00 C ATOM 387 O HIS A 155 14.797 -11.866 5.465 1.00 0.00 O ATOM 388 CB HIS A 155 12.465 -11.185 6.919 1.00 0.00 C ATOM 389 CG HIS A 155 11.425 -10.528 7.795 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.837 -11.171 8.870 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.877 -9.280 7.745 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.974 -10.339 9.433 1.00 0.00 C ATOM 393 NE2 HIS A 155 10.000 -9.167 8.734 1.00 0.00 N ATOM 0 H HIS A 155 13.645 -9.437 8.347 1.00 0.00 H new ATOM 0 HA HIS A 155 13.760 -12.351 8.115 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.610 -10.577 6.026 1.00 0.00 H new ATOM 0 HB3 HIS A 155 12.088 -12.152 6.588 1.00 0.00 H new ATOM 0 HD1 HIS A 155 11.035 -12.124 9.177 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.116 -8.514 7.023 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.358 -10.551 10.294 1.00 0.00 H new ATOM 401 N SER A 156 16.150 -11.065 7.091 1.00 0.00 N ATOM 402 CA SER A 156 17.342 -11.081 6.260 1.00 0.00 C ATOM 403 C SER A 156 17.405 -12.382 5.458 1.00 0.00 C ATOM 404 O SER A 156 16.564 -13.263 5.630 1.00 0.00 O ATOM 405 CB SER A 156 18.606 -10.919 7.108 1.00 0.00 C ATOM 406 OG SER A 156 18.519 -11.633 8.338 1.00 0.00 O ATOM 0 H SER A 156 16.298 -10.730 8.043 1.00 0.00 H new ATOM 0 HA SER A 156 17.288 -10.239 5.570 1.00 0.00 H new ATOM 0 HB2 SER A 156 19.469 -11.273 6.544 1.00 0.00 H new ATOM 0 HB3 SER A 156 18.771 -9.861 7.314 1.00 0.00 H new ATOM 0 HG SER A 156 18.226 -11.025 9.049 1.00 0.00 H new ATOM 412 N GLY A 157 18.409 -12.461 4.597 1.00 0.00 N ATOM 413 CA GLY A 157 18.592 -13.640 3.768 1.00 0.00 C ATOM 414 C GLY A 157 18.132 -13.377 2.332 1.00 0.00 C ATOM 415 O GLY A 157 18.838 -12.729 1.560 1.00 0.00 O ATOM 0 H GLY A 157 19.104 -11.728 4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 157 19.642 -13.931 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 157 18.030 -14.474 4.187 1.00 0.00 H new ATOM 419 N ASN A 158 16.953 -13.893 2.018 1.00 0.00 N ATOM 420 CA ASN A 158 16.391 -13.722 0.689 1.00 0.00 C ATOM 421 C ASN A 158 15.080 -12.940 0.792 1.00 0.00 C ATOM 422 O ASN A 158 14.690 -12.249 -0.148 1.00 0.00 O ATOM 423 CB ASN A 158 16.086 -15.074 0.042 1.00 0.00 C ATOM 424 CG ASN A 158 17.353 -15.698 -0.547 1.00 0.00 C ATOM 425 OD1 ASN A 158 18.474 -15.328 0.066 1.00 0.00 O flip ATOM 426 ND2 ASN A 158 17.315 -16.465 -1.496 1.00 0.00 N flip ATOM 0 H ASN A 158 16.371 -14.430 2.661 1.00 0.00 H new ATOM 0 HA ASN A 158 17.120 -13.188 0.080 1.00 0.00 H new ATOM 0 HB2 ASN A 158 15.656 -15.747 0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 158 15.341 -14.946 -0.743 1.00 0.00 H new ATOM 0 HD21 ASN A 158 16.420 -16.707 -1.920 1.00 0.00 H new ATOM 0 HD22 ASN A 158 18.179 -16.863 -1.865 1.00 0.00 H new ATOM 432 N LEU A 159 14.435 -13.077 1.941 1.00 0.00 N ATOM 433 CA LEU A 159 13.175 -12.392 2.178 1.00 0.00 C ATOM 434 C LEU A 159 13.447 -10.908 2.432 1.00 0.00 C ATOM 435 O LEU A 159 13.944 -10.536 3.494 1.00 0.00 O ATOM 436 CB LEU A 159 12.398 -13.076 3.305 1.00 0.00 C ATOM 437 CG LEU A 159 12.491 -14.603 3.354 1.00 0.00 C ATOM 438 CD1 LEU A 159 13.562 -15.055 4.349 1.00 0.00 C ATOM 439 CD2 LEU A 159 11.128 -15.226 3.657 1.00 0.00 C ATOM 0 H LEU A 159 14.761 -13.652 2.718 1.00 0.00 H new ATOM 0 HA LEU A 159 12.536 -12.454 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 159 12.753 -12.680 4.256 1.00 0.00 H new ATOM 0 HB3 LEU A 159 11.348 -12.799 3.216 1.00 0.00 H new ATOM 0 HG LEU A 159 12.795 -14.958 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 159 13.608 -16.144 4.365 1.00 0.00 H new ATOM 0 HD12 LEU A 159 14.530 -14.655 4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 159 13.312 -14.688 5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 159 11.222 -16.312 3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 159 10.770 -14.867 4.622 1.00 0.00 H new ATOM 0 HD23 LEU A 159 10.418 -14.944 2.879 1.00 0.00 H new TER 447 LEU A 159 HETATM 448 ZN ZN A 160 8.904 -7.397 9.050 1.00 0.00 ZN