USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 hydrogens (39 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 3 DHA H2 : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 12 DAL HB3 : A 12 DAL CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DAL H2 : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 20 DBB HB3 : A 20 DBB CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 20 DBB H1 : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 25 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 28 DBU H2 : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DBU H : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD Single : A 1 2OP OHN : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= 0.587 (180deg=0.198) USER MOD Single : A 10 LYS NZ :NH3+ -116:sc= 0.128 (180deg=-0.266) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= -0.0143 (180deg=-0.0999) USER MOD Single : A 14 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00192) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= -0.0135 (180deg=-0.166) USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= 1.24 (180deg=0.95) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 15.143 20.551 -4.885 1.00 10.75 C HETATM 2 O 2OP A 1 16.052 21.127 -4.289 1.00 10.89 O HETATM 3 CB 2OP A 1 12.641 20.770 -4.920 1.00 11.39 C HETATM 4 OHN 2OP A 1 13.973 21.238 -6.877 1.00 11.41 O HETATM 5 CA 2OP A 1 13.956 21.326 -5.451 1.00 11.16 C HETATM 0 HHN 2OP A 1 13.211 21.733 -7.244 1.00 11.41 H new HETATM 0 HB3 2OP A 1 12.546 19.723 -5.209 1.00 11.39 H new HETATM 0 HB2 2OP A 1 12.625 20.849 -3.833 1.00 11.39 H new HETATM 0 HB1 2OP A 1 11.810 21.339 -5.338 1.00 11.39 H new HETATM 0 HA 2OP A 1 14.038 22.368 -5.140 1.00 11.16 H new ATOM 11 N ALA A 2 15.131 19.246 -5.107 1.00 10.47 N ATOM 12 CA ALA A 2 16.217 18.385 -4.664 1.00 10.32 C ATOM 13 C ALA A 2 16.960 17.829 -5.861 1.00 9.54 C ATOM 14 O ALA A 2 16.381 17.112 -6.681 1.00 9.39 O ATOM 15 CB ALA A 2 15.681 17.261 -3.788 1.00 10.73 C ATOM 0 H ALA A 2 14.378 18.758 -5.593 1.00 10.47 H new ATOM 0 HA ALA A 2 16.914 18.974 -4.068 1.00 10.32 H new ATOM 0 HB1 ALA A 2 16.506 16.626 -3.465 1.00 10.73 H new ATOM 0 HB2 ALA A 2 15.186 17.685 -2.914 1.00 10.73 H new ATOM 0 HB3 ALA A 2 14.966 16.666 -4.357 1.00 10.73 H new HETATM 21 N DHA A 3 18.244 18.160 -5.958 1.00 9.30 N HETATM 22 CA DHA A 3 18.966 17.786 -7.063 1.00 8.83 C HETATM 23 CB DHA A 3 19.273 18.706 -7.985 1.00 9.43 C HETATM 24 C DHA A 3 19.423 16.341 -7.254 1.00 7.89 C HETATM 25 O DHA A 3 20.620 16.044 -7.229 1.00 7.61 O HETATM 0 HB2 DHA A 3 19.846 18.423 -8.868 1.00 9.43 H new HETATM 0 HB1 DHA A 3 18.950 19.739 -7.853 1.00 9.43 H new ATOM 29 N ILE A 4 18.460 15.457 -7.444 1.00 7.68 N ATOM 30 CA ILE A 4 18.725 14.043 -7.653 1.00 7.07 C ATOM 31 C ILE A 4 17.674 13.483 -8.611 1.00 6.34 C ATOM 32 O ILE A 4 16.550 13.987 -8.657 1.00 6.50 O ATOM 33 CB ILE A 4 18.710 13.261 -6.316 1.00 7.70 C ATOM 34 CG1 ILE A 4 19.124 11.800 -6.514 1.00 8.23 C ATOM 35 CG2 ILE A 4 17.339 13.332 -5.657 1.00 8.17 C ATOM 36 CD1 ILE A 4 20.556 11.627 -6.980 1.00 9.02 C ATOM 0 H ILE A 4 17.469 15.699 -7.458 1.00 7.68 H new ATOM 0 HA ILE A 4 19.720 13.928 -8.083 1.00 7.07 H new ATOM 0 HB ILE A 4 19.439 13.734 -5.658 1.00 7.70 H new ATOM 0 HG12 ILE A 4 18.990 11.264 -5.574 1.00 8.23 H new ATOM 0 HG13 ILE A 4 18.457 11.339 -7.242 1.00 8.23 H new ATOM 0 HG21 ILE A 4 17.356 12.775 -4.720 1.00 8.17 H new ATOM 0 HG22 ILE A 4 17.086 14.373 -5.455 1.00 8.17 H new ATOM 0 HG23 ILE A 4 16.592 12.899 -6.323 1.00 8.17 H new ATOM 0 HD11 ILE A 4 20.775 10.566 -7.098 1.00 9.02 H new ATOM 0 HD12 ILE A 4 20.691 12.133 -7.936 1.00 9.02 H new ATOM 0 HD13 ILE A 4 21.233 12.057 -6.242 1.00 9.02 H new ATOM 48 N VAL A 5 18.035 12.449 -9.361 1.00 5.86 N ATOM 49 CA VAL A 5 17.137 11.852 -10.357 1.00 5.39 C ATOM 50 C VAL A 5 15.978 11.077 -9.727 1.00 4.84 C ATOM 51 O VAL A 5 15.363 10.237 -10.377 1.00 5.05 O ATOM 52 CB VAL A 5 17.900 10.908 -11.316 1.00 5.80 C ATOM 53 CG1 VAL A 5 18.757 11.702 -12.279 1.00 6.13 C ATOM 54 CG2 VAL A 5 18.756 9.930 -10.523 1.00 6.12 C ATOM 0 H VAL A 5 18.949 12.000 -9.302 1.00 5.86 H new ATOM 0 HA VAL A 5 16.725 12.693 -10.914 1.00 5.39 H new ATOM 0 HB VAL A 5 17.171 10.342 -11.896 1.00 5.80 H new ATOM 0 HG11 VAL A 5 19.285 11.019 -12.944 1.00 6.13 H new ATOM 0 HG12 VAL A 5 18.123 12.365 -12.868 1.00 6.13 H new ATOM 0 HG13 VAL A 5 19.480 12.294 -11.719 1.00 6.13 H new ATOM 0 HG21 VAL A 5 19.287 9.272 -11.210 1.00 6.12 H new ATOM 0 HG22 VAL A 5 19.476 10.483 -9.920 1.00 6.12 H new ATOM 0 HG23 VAL A 5 18.118 9.334 -9.870 1.00 6.12 H new ATOM 64 N LYS A 6 15.668 11.401 -8.480 1.00 4.59 N ATOM 65 CA LYS A 6 14.581 10.757 -7.733 1.00 4.51 C ATOM 66 C LYS A 6 14.734 9.231 -7.733 1.00 4.14 C ATOM 67 O LYS A 6 15.851 8.712 -7.771 1.00 4.24 O ATOM 68 CB LYS A 6 13.215 11.152 -8.310 1.00 4.97 C ATOM 69 CG LYS A 6 12.928 12.650 -8.292 1.00 5.35 C ATOM 70 CD LYS A 6 13.377 13.333 -9.574 1.00 5.83 C ATOM 71 CE LYS A 6 13.096 14.827 -9.543 1.00 6.35 C ATOM 72 NZ LYS A 6 13.968 15.540 -8.569 1.00 7.12 N ATOM 0 H LYS A 6 16.161 12.120 -7.950 1.00 4.59 H new ATOM 0 HA LYS A 6 14.639 11.105 -6.702 1.00 4.51 H new ATOM 0 HB2 LYS A 6 13.153 10.796 -9.338 1.00 4.97 H new ATOM 0 HB3 LYS A 6 12.435 10.639 -7.747 1.00 4.97 H new ATOM 0 HG2 LYS A 6 11.860 12.812 -8.150 1.00 5.35 H new ATOM 0 HG3 LYS A 6 13.435 13.106 -7.442 1.00 5.35 H new ATOM 0 HD2 LYS A 6 14.444 13.166 -9.721 1.00 5.83 H new ATOM 0 HD3 LYS A 6 12.864 12.884 -10.425 1.00 5.83 H new ATOM 0 HE2 LYS A 6 13.247 15.245 -10.538 1.00 6.35 H new ATOM 0 HE3 LYS A 6 12.051 14.994 -9.283 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 14.080 16.531 -8.864 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 13.533 15.507 -7.625 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 14.901 15.081 -8.537 1.00 7.12 H new HETATM 86 N DBU A 7 13.610 8.524 -7.678 1.00 4.16 N HETATM 87 CA DBU A 7 13.670 7.158 -7.618 1.00 4.09 C HETATM 88 CB DBU A 7 13.544 6.535 -6.440 1.00 4.81 C HETATM 89 CG DBU A 7 13.340 7.350 -5.194 1.00 5.68 C HETATM 90 C DBU A 7 13.867 6.323 -8.883 1.00 3.54 C HETATM 91 O DBU A 7 12.907 5.755 -9.411 1.00 3.86 O HETATM 0 HG3 DBU A 7 14.188 8.021 -5.055 1.00 5.68 H new HETATM 0 HG2 DBU A 7 12.426 7.936 -5.288 1.00 5.68 H new HETATM 0 HG1 DBU A 7 13.258 6.685 -4.334 1.00 5.68 H new HETATM 0 HB DBU A 7 13.589 5.447 -6.385 1.00 4.81 H new HETATM 97 N DBU A 8 15.106 6.277 -9.361 1.00 3.20 N HETATM 98 CA DBU A 8 15.393 5.489 -10.452 1.00 3.28 C HETATM 99 CB DBU A 8 16.063 6.000 -11.489 1.00 4.07 C HETATM 100 CG DBU A 8 16.480 7.433 -11.448 1.00 4.67 C HETATM 101 C DBU A 8 14.966 4.028 -10.495 1.00 3.03 C HETATM 102 O DBU A 8 15.430 3.207 -9.699 1.00 3.43 O HETATM 0 HG3 DBU A 8 15.598 8.066 -11.355 1.00 4.67 H new HETATM 0 HG2 DBU A 8 17.136 7.597 -10.593 1.00 4.67 H new HETATM 0 HG1 DBU A 8 17.012 7.684 -12.366 1.00 4.67 H new HETATM 0 HB DBU A 8 16.302 5.379 -12.353 1.00 4.07 H new HETATM 0 H DBU A 8 15.405 7.252 -9.343 1.00 3.20 H new ATOM 108 N ILE A 9 14.087 3.736 -11.443 1.00 2.97 N ATOM 109 CA ILE A 9 13.533 2.405 -11.651 1.00 3.26 C ATOM 110 C ILE A 9 12.825 1.888 -10.399 1.00 2.87 C ATOM 111 O ILE A 9 13.443 1.323 -9.496 1.00 3.04 O ATOM 112 CB ILE A 9 14.606 1.395 -12.107 1.00 4.20 C ATOM 113 CG1 ILE A 9 15.213 1.839 -13.439 1.00 4.95 C ATOM 114 CG2 ILE A 9 14.011 -0.005 -12.232 1.00 4.84 C ATOM 115 CD1 ILE A 9 16.250 0.881 -13.975 1.00 5.93 C ATOM 0 H ILE A 9 13.732 4.430 -12.101 1.00 2.97 H new ATOM 0 HA ILE A 9 12.798 2.500 -12.450 1.00 3.26 H new ATOM 0 HB ILE A 9 15.394 1.363 -11.355 1.00 4.20 H new ATOM 0 HG12 ILE A 9 14.416 1.949 -14.174 1.00 4.95 H new ATOM 0 HG13 ILE A 9 15.668 2.822 -13.313 1.00 4.95 H new ATOM 0 HG21 ILE A 9 14.785 -0.702 -12.555 1.00 4.84 H new ATOM 0 HG22 ILE A 9 13.618 -0.321 -11.266 1.00 4.84 H new ATOM 0 HG23 ILE A 9 13.204 0.007 -12.965 1.00 4.84 H new ATOM 0 HD11 ILE A 9 16.639 1.257 -14.921 1.00 5.93 H new ATOM 0 HD12 ILE A 9 17.066 0.790 -13.258 1.00 5.93 H new ATOM 0 HD13 ILE A 9 15.795 -0.097 -14.133 1.00 5.93 H new ATOM 127 N LYS A 10 11.523 2.092 -10.358 1.00 3.00 N ATOM 128 CA LYS A 10 10.709 1.639 -9.241 1.00 3.16 C ATOM 129 C LYS A 10 9.762 0.552 -9.706 1.00 2.99 C ATOM 130 O LYS A 10 8.832 0.158 -9.006 1.00 3.33 O ATOM 131 CB LYS A 10 9.939 2.815 -8.641 1.00 4.04 C ATOM 132 CG LYS A 10 9.019 3.521 -9.634 1.00 4.71 C ATOM 133 CD LYS A 10 8.345 4.736 -9.009 1.00 5.57 C ATOM 134 CE LYS A 10 9.336 5.870 -8.780 1.00 6.49 C ATOM 135 NZ LYS A 10 9.872 6.417 -10.049 1.00 7.12 N ATOM 0 H LYS A 10 11.000 2.572 -11.090 1.00 3.00 H new ATOM 0 HA LYS A 10 11.355 1.227 -8.466 1.00 3.16 H new ATOM 0 HB2 LYS A 10 9.344 2.457 -7.801 1.00 4.04 H new ATOM 0 HB3 LYS A 10 10.651 3.538 -8.243 1.00 4.04 H new ATOM 0 HG2 LYS A 10 9.594 3.832 -10.506 1.00 4.71 H new ATOM 0 HG3 LYS A 10 8.259 2.823 -9.986 1.00 4.71 H new ATOM 0 HD2 LYS A 10 7.540 5.081 -9.658 1.00 5.57 H new ATOM 0 HD3 LYS A 10 7.890 4.452 -8.060 1.00 5.57 H new ATOM 0 HE2 LYS A 10 8.848 6.668 -8.221 1.00 6.49 H new ATOM 0 HE3 LYS A 10 10.161 5.509 -8.166 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 10.896 6.243 -10.097 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 9.404 5.952 -10.853 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 9.693 7.441 -10.089 1.00 7.12 H new ATOM 149 N ALA A 11 10.048 0.051 -10.881 1.00 3.02 N ATOM 150 CA ALA A 11 9.211 -0.941 -11.530 1.00 3.25 C ATOM 151 C ALA A 11 9.504 -2.336 -10.995 1.00 2.81 C ATOM 152 O ALA A 11 10.388 -3.034 -11.487 1.00 3.21 O ATOM 153 CB ALA A 11 9.402 -0.892 -13.039 1.00 4.37 C ATOM 0 H ALA A 11 10.871 0.317 -11.422 1.00 3.02 H new ATOM 0 HA ALA A 11 8.170 -0.708 -11.306 1.00 3.25 H new ATOM 0 HB1 ALA A 11 8.767 -1.642 -13.511 1.00 4.37 H new ATOM 0 HB2 ALA A 11 9.131 0.097 -13.408 1.00 4.37 H new ATOM 0 HB3 ALA A 11 10.445 -1.096 -13.281 1.00 4.37 H new HETATM 159 N DAL A 12 8.788 -2.706 -9.947 1.00 2.53 N HETATM 160 CA DAL A 12 8.897 -4.034 -9.355 1.00 2.50 C HETATM 161 C DAL A 12 10.217 -4.214 -8.601 1.00 2.71 C HETATM 162 O DAL A 12 10.570 -5.328 -8.211 1.00 3.27 O HETATM 163 CB DAL A 12 7.732 -4.249 -8.399 1.00 2.64 C HETATM 0 HB2 DAL A 12 6.793 -4.167 -8.946 1.00 2.64 H new HETATM 0 HB1 DAL A 12 7.806 -5.240 -7.952 1.00 2.64 H new HETATM 0 HA DAL A 12 8.872 -4.769 -10.160 1.00 2.50 H new HETATM 0 H DAL A 12 8.012 -2.096 -9.691 1.00 2.53 H new ATOM 168 N LYS A 13 10.942 -3.119 -8.408 1.00 3.03 N ATOM 169 CA LYS A 13 12.201 -3.164 -7.671 1.00 3.96 C ATOM 170 C LYS A 13 12.128 -2.335 -6.395 1.00 4.18 C ATOM 171 O LYS A 13 12.806 -2.636 -5.416 1.00 4.91 O ATOM 172 CB LYS A 13 13.361 -2.674 -8.540 1.00 4.62 C ATOM 173 CG LYS A 13 13.782 -3.666 -9.605 1.00 5.29 C ATOM 174 CD LYS A 13 14.994 -3.180 -10.381 1.00 5.91 C ATOM 175 CE LYS A 13 16.188 -2.913 -9.473 1.00 6.40 C ATOM 176 NZ LYS A 13 16.584 -4.111 -8.691 1.00 7.20 N ATOM 0 H LYS A 13 10.683 -2.193 -8.749 1.00 3.03 H new ATOM 0 HA LYS A 13 12.378 -4.204 -7.398 1.00 3.96 H new ATOM 0 HB2 LYS A 13 13.074 -1.738 -9.020 1.00 4.62 H new ATOM 0 HB3 LYS A 13 14.216 -2.455 -7.900 1.00 4.62 H new ATOM 0 HG2 LYS A 13 14.009 -4.625 -9.139 1.00 5.29 H new ATOM 0 HG3 LYS A 13 12.953 -3.834 -10.293 1.00 5.29 H new ATOM 0 HD2 LYS A 13 15.267 -3.925 -11.129 1.00 5.91 H new ATOM 0 HD3 LYS A 13 14.737 -2.267 -10.919 1.00 5.91 H new ATOM 0 HE2 LYS A 13 17.033 -2.581 -10.077 1.00 6.40 H new ATOM 0 HE3 LYS A 13 15.946 -2.100 -8.789 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 17.477 -3.921 -8.194 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 15.842 -4.334 -7.997 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 16.711 -4.919 -9.334 1.00 7.20 H new ATOM 190 N LYS A 14 11.301 -1.299 -6.404 1.00 3.94 N ATOM 191 CA LYS A 14 11.231 -0.382 -5.269 1.00 4.48 C ATOM 192 C LYS A 14 9.784 -0.118 -4.883 1.00 3.90 C ATOM 193 O LYS A 14 8.936 0.134 -5.744 1.00 3.93 O ATOM 194 CB LYS A 14 11.934 0.935 -5.613 1.00 5.45 C ATOM 195 CG LYS A 14 13.429 0.786 -5.881 1.00 6.19 C ATOM 196 CD LYS A 14 14.040 2.081 -6.394 1.00 7.27 C ATOM 197 CE LYS A 14 14.032 3.172 -5.339 1.00 8.18 C ATOM 198 NZ LYS A 14 15.064 2.955 -4.290 1.00 8.73 N ATOM 0 H LYS A 14 10.674 -1.071 -7.175 1.00 3.94 H new ATOM 0 HA LYS A 14 11.736 -0.843 -4.420 1.00 4.48 H new ATOM 0 HB2 LYS A 14 11.459 1.370 -6.492 1.00 5.45 H new ATOM 0 HB3 LYS A 14 11.790 1.638 -4.792 1.00 5.45 H new ATOM 0 HG2 LYS A 14 13.935 0.483 -4.964 1.00 6.19 H new ATOM 0 HG3 LYS A 14 13.591 -0.007 -6.611 1.00 6.19 H new ATOM 0 HD2 LYS A 14 15.065 1.896 -6.716 1.00 7.27 H new ATOM 0 HD3 LYS A 14 13.487 2.420 -7.270 1.00 7.27 H new ATOM 0 HE2 LYS A 14 14.201 4.137 -5.817 1.00 8.18 H new ATOM 0 HE3 LYS A 14 13.048 3.215 -4.873 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 15.030 3.735 -3.603 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 14.879 2.055 -3.802 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 16.006 2.923 -4.731 1.00 8.73 H new ATOM 212 N LEU A 15 9.523 -0.187 -3.575 1.00 3.89 N ATOM 213 CA LEU A 15 8.222 0.084 -2.999 1.00 3.83 C ATOM 214 C LEU A 15 7.142 -0.872 -3.505 1.00 3.02 C ATOM 215 O LEU A 15 5.947 -0.593 -3.391 1.00 3.44 O ATOM 216 CB LEU A 15 7.824 1.535 -3.249 1.00 4.58 C ATOM 217 CG LEU A 15 8.571 2.607 -2.438 1.00 5.64 C ATOM 218 CD1 LEU A 15 10.026 2.727 -2.869 1.00 6.37 C ATOM 219 CD2 LEU A 15 7.865 3.948 -2.576 1.00 6.32 C ATOM 0 H LEU A 15 10.228 -0.438 -2.882 1.00 3.89 H new ATOM 0 HA LEU A 15 8.305 -0.083 -1.925 1.00 3.83 H new ATOM 0 HB2 LEU A 15 7.967 1.749 -4.308 1.00 4.58 H new ATOM 0 HB3 LEU A 15 6.758 1.635 -3.044 1.00 4.58 H new ATOM 0 HG LEU A 15 8.564 2.302 -1.392 1.00 5.64 H new ATOM 0 HD11 LEU A 15 10.520 3.494 -2.273 1.00 6.37 H new ATOM 0 HD12 LEU A 15 10.530 1.772 -2.720 1.00 6.37 H new ATOM 0 HD13 LEU A 15 10.072 3.001 -3.923 1.00 6.37 H new ATOM 0 HD21 LEU A 15 8.400 4.702 -1.999 1.00 6.32 H new ATOM 0 HD22 LEU A 15 7.844 4.242 -3.625 1.00 6.32 H new ATOM 0 HD23 LEU A 15 6.845 3.862 -2.203 1.00 6.32 H new ATOM 231 N CYS A 16 7.556 -2.008 -4.046 1.00 2.39 N ATOM 232 CA CYS A 16 6.612 -3.004 -4.523 1.00 2.19 C ATOM 233 C CYS A 16 6.154 -3.894 -3.377 1.00 2.67 C ATOM 234 O CYS A 16 6.943 -4.237 -2.500 1.00 3.24 O ATOM 235 CB CYS A 16 7.232 -3.863 -5.627 1.00 2.35 C ATOM 236 SG CYS A 16 7.588 -2.963 -7.144 1.00 2.48 S ATOM 0 H CYS A 16 8.537 -2.261 -4.165 1.00 2.39 H new ATOM 0 HA CYS A 16 5.751 -2.478 -4.934 1.00 2.19 H new ATOM 0 HB2 CYS A 16 8.156 -4.304 -5.254 1.00 2.35 H new ATOM 0 HB3 CYS A 16 6.555 -4.686 -5.856 1.00 2.35 H new ATOM 241 N ARG A 17 4.869 -4.234 -3.396 1.00 3.07 N ATOM 242 CA ARG A 17 4.288 -5.173 -2.438 1.00 3.96 C ATOM 243 C ARG A 17 4.281 -4.592 -1.031 1.00 4.14 C ATOM 244 O ARG A 17 4.106 -5.306 -0.042 1.00 4.92 O ATOM 245 CB ARG A 17 5.036 -6.505 -2.501 1.00 4.72 C ATOM 246 CG ARG A 17 4.976 -7.132 -3.891 1.00 4.91 C ATOM 247 CD ARG A 17 5.973 -8.262 -4.059 1.00 5.64 C ATOM 248 NE ARG A 17 6.114 -8.628 -5.465 1.00 6.08 N ATOM 249 CZ ARG A 17 7.149 -9.302 -5.972 1.00 6.71 C ATOM 250 NH1 ARG A 17 8.101 -9.768 -5.170 1.00 6.95 N ATOM 251 NH2 ARG A 17 7.228 -9.520 -7.280 1.00 7.35 N ATOM 0 H ARG A 17 4.201 -3.868 -4.074 1.00 3.07 H new ATOM 0 HA ARG A 17 3.247 -5.353 -2.707 1.00 3.96 H new ATOM 0 HB2 ARG A 17 6.077 -6.349 -2.219 1.00 4.72 H new ATOM 0 HB3 ARG A 17 4.608 -7.195 -1.774 1.00 4.72 H new ATOM 0 HG2 ARG A 17 3.970 -7.509 -4.073 1.00 4.91 H new ATOM 0 HG3 ARG A 17 5.170 -6.365 -4.641 1.00 4.91 H new ATOM 0 HD2 ARG A 17 6.941 -7.961 -3.659 1.00 5.64 H new ATOM 0 HD3 ARG A 17 5.646 -9.129 -3.484 1.00 5.64 H new ATOM 0 HE ARG A 17 5.370 -8.349 -6.105 1.00 6.08 H new ATOM 0 HH11 ARG A 17 8.042 -9.611 -4.164 1.00 6.95 H new ATOM 0 HH12 ARG A 17 8.890 -10.283 -5.561 1.00 6.95 H new ATOM 0 HH21 ARG A 17 6.497 -9.172 -7.900 1.00 7.35 H new ATOM 0 HH22 ARG A 17 8.020 -10.035 -7.664 1.00 7.35 H new ATOM 265 N GLY A 18 4.454 -3.281 -0.958 1.00 3.74 N ATOM 266 CA GLY A 18 4.299 -2.572 0.285 1.00 4.13 C ATOM 267 C GLY A 18 2.858 -2.172 0.490 1.00 3.47 C ATOM 268 O GLY A 18 2.431 -1.846 1.603 1.00 3.77 O ATOM 0 H GLY A 18 4.703 -2.692 -1.753 1.00 3.74 H new ATOM 0 HA2 GLY A 18 4.629 -3.200 1.112 1.00 4.13 H new ATOM 0 HA3 GLY A 18 4.932 -1.685 0.286 1.00 4.13 H new ATOM 272 N PHE A 19 2.115 -2.200 -0.594 1.00 2.98 N ATOM 273 CA PHE A 19 0.690 -1.945 -0.574 1.00 2.82 C ATOM 274 C PHE A 19 -0.029 -3.070 -1.311 1.00 2.44 C ATOM 275 O PHE A 19 0.338 -3.415 -2.435 1.00 2.82 O ATOM 276 CB PHE A 19 0.370 -0.592 -1.219 1.00 3.43 C ATOM 277 CG PHE A 19 -1.084 -0.215 -1.129 1.00 4.00 C ATOM 278 CD1 PHE A 19 -1.615 0.280 0.042 1.00 4.57 C ATOM 279 CD2 PHE A 19 -1.917 -0.357 -2.229 1.00 4.44 C ATOM 280 CE1 PHE A 19 -2.949 0.632 0.123 1.00 5.44 C ATOM 281 CE2 PHE A 19 -3.250 -0.005 -2.153 1.00 5.34 C ATOM 282 CZ PHE A 19 -3.767 0.489 -0.973 1.00 5.79 C ATOM 0 H PHE A 19 2.485 -2.402 -1.523 1.00 2.98 H new ATOM 0 HA PHE A 19 0.347 -1.910 0.460 1.00 2.82 H new ATOM 0 HB2 PHE A 19 0.969 0.182 -0.738 1.00 3.43 H new ATOM 0 HB3 PHE A 19 0.666 -0.619 -2.268 1.00 3.43 H new ATOM 0 HD1 PHE A 19 -0.980 0.394 0.908 1.00 4.57 H new ATOM 0 HD2 PHE A 19 -1.519 -0.747 -3.154 1.00 4.44 H new ATOM 0 HE1 PHE A 19 -3.349 1.020 1.048 1.00 5.44 H new ATOM 0 HE2 PHE A 19 -3.888 -0.116 -3.017 1.00 5.34 H new ATOM 0 HZ PHE A 19 -4.810 0.762 -0.910 1.00 5.79 H new HETATM 292 N DBB A 20 -1.018 -3.656 -0.654 1.00 2.27 N HETATM 293 CA DBB A 20 -1.790 -4.758 -1.227 1.00 2.37 C HETATM 294 C DBB A 20 -2.669 -5.400 -0.155 1.00 2.35 C HETATM 295 O DBB A 20 -2.953 -6.601 -0.198 1.00 2.88 O HETATM 296 CB DBB A 20 -2.666 -4.284 -2.410 1.00 2.76 C HETATM 297 CG DBB A 20 -2.123 -4.896 -3.699 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.093 -4.573 -3.849 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -2.156 -5.983 -3.627 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.732 -4.569 -4.542 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.656 -3.196 -2.475 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.082 -5.496 -1.606 1.00 2.37 H new HETATM 0 H DBB A 20 -1.119 -3.422 0.334 1.00 2.27 H new ATOM 304 N LEU A 21 -3.075 -4.597 0.815 1.00 2.48 N ATOM 305 CA LEU A 21 -3.978 -5.041 1.859 1.00 3.21 C ATOM 306 C LEU A 21 -5.127 -4.053 1.969 1.00 3.29 C ATOM 307 O LEU A 21 -4.938 -2.910 2.395 1.00 3.73 O ATOM 308 CB LEU A 21 -3.241 -5.156 3.195 1.00 4.09 C ATOM 309 CG LEU A 21 -4.089 -5.651 4.366 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.564 -7.075 4.121 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.304 -5.565 5.661 1.00 5.81 C ATOM 0 H LEU A 21 -2.788 -3.622 0.899 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.368 -6.027 1.607 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.396 -5.832 3.068 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.832 -4.179 3.451 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.966 -5.010 4.451 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -5.166 -7.408 4.966 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -5.165 -7.107 3.212 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.702 -7.732 4.008 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.922 -5.921 6.485 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.409 -6.182 5.585 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.016 -4.530 5.844 1.00 5.81 H new HETATM 323 N DBB A 22 -6.308 -4.485 1.575 1.00 3.32 N HETATM 324 CA DBB A 22 -7.459 -3.604 1.516 1.00 3.70 C HETATM 325 C DBB A 22 -7.484 -2.916 0.149 1.00 3.47 C HETATM 326 O DBB A 22 -8.030 -1.826 0.002 1.00 4.09 O HETATM 327 CB DBB A 22 -8.771 -4.383 1.751 1.00 4.22 C HETATM 328 CG DBB A 22 -9.264 -4.087 3.159 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.511 -4.401 3.882 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.444 -3.017 3.264 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.191 -4.630 3.342 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.604 -5.453 1.626 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.377 -2.857 2.306 1.00 3.70 H new ATOM 335 N CYS A 23 -6.849 -3.559 -0.814 1.00 3.04 N ATOM 336 CA CYS A 23 -6.736 -3.027 -2.161 1.00 3.51 C ATOM 337 C CYS A 23 -7.601 -3.837 -3.119 1.00 4.08 C ATOM 338 O CYS A 23 -8.321 -3.283 -3.951 1.00 4.80 O ATOM 339 CB CYS A 23 -5.269 -3.056 -2.599 1.00 3.47 C ATOM 340 SG CYS A 23 -4.447 -4.613 -2.203 1.00 3.21 S ATOM 0 H CYS A 23 -6.397 -4.464 -0.685 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.088 -1.995 -2.175 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.213 -2.885 -3.674 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.735 -2.237 -2.117 1.00 3.47 H new ATOM 345 N GLY A 24 -7.535 -5.154 -2.981 1.00 4.12 N ATOM 346 CA GLY A 24 -8.366 -6.032 -3.788 1.00 5.01 C ATOM 347 C GLY A 24 -9.579 -6.506 -3.020 1.00 5.20 C ATOM 348 O GLY A 24 -10.165 -7.546 -3.321 1.00 5.95 O ATOM 0 H GLY A 24 -6.920 -5.633 -2.323 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.686 -5.506 -4.688 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.780 -6.892 -4.113 1.00 5.01 H new ATOM 352 N CYS A 25 -9.957 -5.737 -2.011 1.00 4.80 N ATOM 353 CA CYS A 25 -11.093 -6.079 -1.180 1.00 5.27 C ATOM 354 C CYS A 25 -12.353 -5.377 -1.662 1.00 5.75 C ATOM 355 O CYS A 25 -12.335 -4.189 -1.981 1.00 5.70 O ATOM 356 CB CYS A 25 -10.813 -5.723 0.269 1.00 5.09 C ATOM 357 SG CYS A 25 -10.057 -4.103 0.493 1.00 4.54 S ATOM 0 H CYS A 25 -9.489 -4.869 -1.750 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.255 -7.154 -1.254 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.748 -5.756 0.828 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.158 -6.481 0.698 1.00 5.09 H new ATOM 362 N HIS A 26 -13.440 -6.127 -1.732 1.00 6.47 N ATOM 363 CA HIS A 26 -14.723 -5.574 -2.142 1.00 7.10 C ATOM 364 C HIS A 26 -15.797 -5.844 -1.098 1.00 7.73 C ATOM 365 O HIS A 26 -16.990 -5.649 -1.345 1.00 8.28 O ATOM 366 CB HIS A 26 -15.144 -6.135 -3.501 1.00 7.46 C ATOM 367 CG HIS A 26 -14.397 -5.531 -4.652 1.00 7.74 C ATOM 368 ND1 HIS A 26 -13.397 -6.187 -5.325 1.00 8.20 N ATOM 369 CD2 HIS A 26 -14.513 -4.316 -5.233 1.00 7.97 C ATOM 370 CE1 HIS A 26 -12.925 -5.404 -6.277 1.00 8.66 C ATOM 371 NE2 HIS A 26 -13.587 -4.264 -6.246 1.00 8.54 N ATOM 0 H HIS A 26 -13.461 -7.122 -1.510 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.606 -4.494 -2.234 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.990 -7.214 -3.504 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -16.212 -5.965 -3.641 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -15.203 -3.534 -4.953 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -12.131 -5.655 -6.965 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -13.436 -3.473 -6.872 1.00 8.54 H new ATOM 380 N PHE A 27 -15.368 -6.285 0.065 1.00 7.89 N ATOM 381 CA PHE A 27 -16.278 -6.498 1.182 1.00 8.71 C ATOM 382 C PHE A 27 -16.421 -5.212 1.981 1.00 9.22 C ATOM 383 O PHE A 27 -15.479 -4.773 2.641 1.00 9.22 O ATOM 384 CB PHE A 27 -15.783 -7.635 2.078 1.00 8.94 C ATOM 385 CG PHE A 27 -15.724 -8.965 1.381 1.00 9.29 C ATOM 386 CD1 PHE A 27 -16.890 -9.645 1.061 1.00 9.62 C ATOM 387 CD2 PHE A 27 -14.507 -9.538 1.050 1.00 9.55 C ATOM 388 CE1 PHE A 27 -16.841 -10.869 0.427 1.00 10.22 C ATOM 389 CE2 PHE A 27 -14.454 -10.762 0.409 1.00 10.15 C ATOM 390 CZ PHE A 27 -15.622 -11.430 0.098 1.00 10.49 C ATOM 0 H PHE A 27 -14.393 -6.505 0.267 1.00 7.89 H new ATOM 0 HA PHE A 27 -17.254 -6.782 0.789 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -14.790 -7.386 2.453 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -16.440 -7.716 2.944 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -17.847 -9.211 1.311 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -13.590 -9.023 1.295 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -17.757 -11.389 0.187 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -13.499 -11.196 0.151 1.00 10.15 H new ATOM 0 HZ PHE A 27 -15.583 -12.387 -0.400 1.00 10.49 H new HETATM 400 N DBU A 28 -17.600 -4.613 1.909 1.00 9.89 N HETATM 401 CA DBU A 28 -17.783 -3.401 2.517 1.00 10.57 C HETATM 402 CB DBU A 28 -17.881 -2.285 1.776 1.00 10.98 C HETATM 403 CG DBU A 28 -17.785 -2.398 0.284 1.00 10.75 C HETATM 404 C DBU A 28 -17.883 -3.298 4.035 1.00 11.11 C HETATM 405 O DBU A 28 -17.101 -2.591 4.676 1.00 11.49 O HETATM 0 HG3 DBU A 28 -16.819 -2.824 0.013 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -18.583 -3.043 -0.084 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -17.883 -1.409 -0.163 1.00 10.75 H new HETATM 0 HB DBU A 28 -18.028 -1.315 2.251 1.00 10.98 H new ATOM 411 N GLY A 29 -18.847 -4.002 4.606 1.00 11.33 N ATOM 412 CA GLY A 29 -19.042 -3.960 6.037 1.00 12.06 C ATOM 413 C GLY A 29 -20.189 -3.056 6.425 1.00 12.60 C ATOM 414 O GLY A 29 -20.599 -2.194 5.641 1.00 12.81 O ATOM 0 H GLY A 29 -19.499 -4.603 4.102 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -19.233 -4.967 6.407 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -18.128 -3.612 6.518 1.00 12.06 H new ATOM 418 N LYS A 30 -20.702 -3.239 7.639 1.00 13.01 N ATOM 419 CA LYS A 30 -21.850 -2.470 8.112 1.00 13.70 C ATOM 420 C LYS A 30 -21.425 -1.449 9.157 1.00 14.21 C ATOM 421 O LYS A 30 -21.935 -0.324 9.182 1.00 14.40 O ATOM 422 CB LYS A 30 -22.910 -3.406 8.700 1.00 14.03 C ATOM 423 CG LYS A 30 -24.181 -2.694 9.138 1.00 14.67 C ATOM 424 CD LYS A 30 -25.172 -3.658 9.772 1.00 14.85 C ATOM 425 CE LYS A 30 -26.451 -2.946 10.184 1.00 15.39 C ATOM 426 NZ LYS A 30 -27.201 -2.416 9.009 1.00 15.72 N ATOM 0 H LYS A 30 -20.341 -3.913 8.313 1.00 13.01 H new ATOM 0 HA LYS A 30 -22.275 -1.938 7.261 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -23.165 -4.162 7.958 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -22.484 -3.930 9.556 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -23.931 -1.907 9.850 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -24.643 -2.210 8.277 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -25.408 -4.455 9.067 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -24.718 -4.128 10.644 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -27.087 -3.636 10.738 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -26.207 -2.125 10.858 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -28.153 -2.122 9.308 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -26.694 -1.598 8.614 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -27.280 -3.158 8.284 1.00 15.72 H new ATOM 440 N LYS A 31 -20.481 -1.853 10.009 1.00 14.58 N ATOM 441 CA LYS A 31 -19.993 -1.022 11.114 1.00 15.24 C ATOM 442 C LYS A 31 -21.068 -0.859 12.191 1.00 15.53 C ATOM 443 O LYS A 31 -21.154 -1.725 13.077 1.00 15.77 O ATOM 444 CB LYS A 31 -19.534 0.351 10.615 1.00 15.70 C ATOM 445 CG LYS A 31 -19.007 1.261 11.714 1.00 16.08 C ATOM 446 CD LYS A 31 -19.117 2.730 11.329 1.00 16.54 C ATOM 447 CE LYS A 31 -20.562 3.134 11.062 1.00 17.12 C ATOM 448 NZ LYS A 31 -21.450 2.836 12.217 1.00 17.62 N ATOM 449 OXT LYS A 31 -21.815 0.143 12.152 1.00 15.66 O ATOM 0 H LYS A 31 -20.032 -2.767 9.953 1.00 14.58 H new ATOM 0 HA LYS A 31 -19.135 -1.531 11.552 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -18.754 0.213 9.866 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -20.369 0.844 10.118 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -19.565 1.083 12.633 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -17.965 1.016 11.921 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -18.708 3.348 12.128 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -18.516 2.920 10.440 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -20.604 4.200 10.839 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -20.927 2.609 10.180 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -22.275 3.469 12.193 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -21.771 1.848 12.163 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -20.927 2.982 13.104 1.00 17.62 H new TER 463 LYS A 31