USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 Single : A 1 ALA N :NH3+ 143:sc= 0.0069 (180deg=0) USER MOD Single : A 7 SER OG : rot -100:sc= 1.28 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0371) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 91:sc= 0.00632 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.618 -9.769 6.537 1.00 0.00 N ATOM 2 CA ALA A 1 -12.457 -8.412 5.954 1.00 0.00 C ATOM 3 C ALA A 1 -11.083 -8.250 5.312 1.00 0.00 C ATOM 4 O ALA A 1 -10.075 -8.700 5.857 1.00 0.00 O ATOM 5 CB ALA A 1 -12.666 -7.350 7.024 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.162 -9.705 7.421 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.123 -10.379 5.863 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.681 -10.175 6.736 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.211 -8.286 5.177 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.545 -6.361 6.583 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.670 -7.443 7.437 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.932 -7.485 7.819 1.00 0.00 H new ATOM 13 N ARG A 2 -11.050 -7.604 4.151 1.00 0.00 N ATOM 14 CA ARG A 2 -9.800 -7.381 3.434 1.00 0.00 C ATOM 15 C ARG A 2 -9.580 -5.895 3.174 1.00 0.00 C ATOM 16 O ARG A 2 -8.950 -5.513 2.187 1.00 0.00 O ATOM 17 CB ARG A 2 -9.803 -8.149 2.111 1.00 0.00 C ATOM 18 CG ARG A 2 -9.674 -9.654 2.280 1.00 0.00 C ATOM 19 CD ARG A 2 -8.713 -10.250 1.263 1.00 0.00 C ATOM 20 NE ARG A 2 -7.357 -10.366 1.795 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.970 -11.319 2.640 1.00 0.00 C ATOM 22 NH1 ARG A 2 -7.832 -12.242 3.050 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.717 -11.352 3.074 1.00 0.00 N ATOM 0 H ARG A 2 -11.875 -7.225 3.686 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.983 -7.747 4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.727 -7.930 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.982 -7.790 1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.324 -9.879 3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.654 -10.118 2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.070 -11.235 0.961 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.700 -9.627 0.368 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.666 -9.676 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.796 -12.223 2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.530 -12.970 3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.050 -10.647 2.760 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.421 -12.082 3.721 1.00 0.00 H new ATOM 37 N LEU A 3 -10.102 -5.059 4.067 1.00 0.00 N ATOM 38 CA LEU A 3 -9.961 -3.614 3.934 1.00 0.00 C ATOM 39 C LEU A 3 -8.706 -3.125 4.650 1.00 0.00 C ATOM 40 O LEU A 3 -7.931 -2.341 4.101 1.00 0.00 O ATOM 41 CB LEU A 3 -11.193 -2.905 4.497 1.00 0.00 C ATOM 42 CG LEU A 3 -11.399 -1.473 4.002 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.878 -1.119 3.990 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.621 -0.494 4.868 1.00 0.00 C ATOM 0 H LEU A 3 -10.626 -5.358 4.890 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.870 -3.378 2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.077 -3.491 4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.119 -2.890 5.584 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.023 -1.404 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.004 -0.096 3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.410 -1.802 3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.281 -1.205 4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.779 0.520 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.967 -0.566 5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.559 -0.734 4.824 1.00 0.00 H new ATOM 56 N ASP A 4 -8.511 -3.595 5.878 1.00 0.00 N ATOM 57 CA ASP A 4 -7.348 -3.207 6.668 1.00 0.00 C ATOM 58 C ASP A 4 -6.058 -3.546 5.930 1.00 0.00 C ATOM 59 O ASP A 4 -5.094 -2.780 5.956 1.00 0.00 O ATOM 60 CB ASP A 4 -7.371 -3.909 8.027 1.00 0.00 C ATOM 61 CG ASP A 4 -8.716 -3.790 8.716 1.00 0.00 C ATOM 62 OD1 ASP A 4 -9.686 -4.415 8.238 1.00 0.00 O ATOM 63 OD2 ASP A 4 -8.800 -3.072 9.735 1.00 0.00 O ATOM 0 H ASP A 4 -9.143 -4.244 6.347 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.386 -2.129 6.824 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.127 -4.963 7.893 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.599 -3.482 8.667 1.00 0.00 H new ATOM 68 N VAL A 5 -6.049 -4.699 5.270 1.00 0.00 N ATOM 69 CA VAL A 5 -4.882 -5.142 4.519 1.00 0.00 C ATOM 70 C VAL A 5 -4.817 -4.450 3.163 1.00 0.00 C ATOM 71 O VAL A 5 -3.759 -3.981 2.745 1.00 0.00 O ATOM 72 CB VAL A 5 -4.895 -6.668 4.310 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.602 -7.131 3.655 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.117 -7.381 5.635 1.00 0.00 C ATOM 0 H VAL A 5 -6.839 -5.344 5.240 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.002 -4.875 5.104 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.719 -6.920 3.643 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.631 -8.212 3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.490 -6.644 2.687 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.757 -6.870 4.293 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.124 -8.459 5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.314 -7.124 6.326 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.073 -7.072 6.059 1.00 0.00 H new ATOM 84 N ALA A 6 -5.956 -4.386 2.483 1.00 0.00 N ATOM 85 CA ALA A 6 -6.029 -3.743 1.178 1.00 0.00 C ATOM 86 C ALA A 6 -5.630 -2.275 1.277 1.00 0.00 C ATOM 87 O ALA A 6 -5.071 -1.707 0.340 1.00 0.00 O ATOM 88 CB ALA A 6 -7.430 -3.875 0.599 1.00 0.00 C ATOM 0 H ALA A 6 -6.840 -4.771 2.814 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.328 -4.244 0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.468 -3.389 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.680 -4.930 0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.147 -3.400 1.269 1.00 0.00 H new ATOM 94 N SER A 7 -5.918 -1.670 2.426 1.00 0.00 N ATOM 95 CA SER A 7 -5.584 -0.270 2.656 1.00 0.00 C ATOM 96 C SER A 7 -4.114 -0.122 3.033 1.00 0.00 C ATOM 97 O SER A 7 -3.443 0.814 2.599 1.00 0.00 O ATOM 98 CB SER A 7 -6.468 0.315 3.759 1.00 0.00 C ATOM 99 OG SER A 7 -6.396 -0.468 4.938 1.00 0.00 O ATOM 0 H SER A 7 -6.381 -2.128 3.211 1.00 0.00 H new ATOM 0 HA SER A 7 -5.763 0.279 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.155 1.336 3.977 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.501 0.365 3.414 1.00 0.00 H new ATOM 0 HG SER A 7 -7.183 -1.050 4.993 1.00 0.00 H new ATOM 105 N GLU A 8 -3.620 -1.056 3.839 1.00 0.00 N ATOM 106 CA GLU A 8 -2.227 -1.030 4.269 1.00 0.00 C ATOM 107 C GLU A 8 -1.296 -1.225 3.078 1.00 0.00 C ATOM 108 O GLU A 8 -0.216 -0.638 3.017 1.00 0.00 O ATOM 109 CB GLU A 8 -1.972 -2.115 5.317 1.00 0.00 C ATOM 110 CG GLU A 8 -0.532 -2.168 5.801 1.00 0.00 C ATOM 111 CD GLU A 8 -0.228 -3.427 6.588 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.832 -4.477 6.286 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.616 -3.361 7.508 1.00 0.00 O ATOM 0 H GLU A 8 -4.162 -1.838 4.207 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.024 -0.056 4.715 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.627 -1.944 6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.241 -3.084 4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.138 -2.109 4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.330 -1.297 6.424 1.00 0.00 H new ATOM 120 N PHE A 9 -1.726 -2.052 2.130 1.00 0.00 N ATOM 121 CA PHE A 9 -0.935 -2.322 0.937 1.00 0.00 C ATOM 122 C PHE A 9 -0.810 -1.068 0.080 1.00 0.00 C ATOM 123 O PHE A 9 0.182 -0.881 -0.627 1.00 0.00 O ATOM 124 CB PHE A 9 -1.570 -3.450 0.123 1.00 0.00 C ATOM 125 CG PHE A 9 -1.101 -4.819 0.526 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.148 -5.219 1.852 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.614 -5.706 -0.421 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.717 -6.477 2.227 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.181 -6.966 -0.051 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.233 -7.353 1.273 1.00 0.00 C ATOM 0 H PHE A 9 -2.618 -2.546 2.166 1.00 0.00 H new ATOM 0 HA PHE A 9 0.062 -2.630 1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.653 -3.400 0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.348 -3.295 -0.933 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.526 -4.539 2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.572 -5.410 -1.459 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.758 -6.776 3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.198 -7.648 -0.798 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.103 -8.337 1.563 1.00 0.00 H new ATOM 140 N ARG A 10 -1.820 -0.206 0.151 1.00 0.00 N ATOM 141 CA ARG A 10 -1.820 1.034 -0.615 1.00 0.00 C ATOM 142 C ARG A 10 -0.772 1.999 -0.072 1.00 0.00 C ATOM 143 O ARG A 10 -0.162 2.759 -0.825 1.00 0.00 O ATOM 144 CB ARG A 10 -3.205 1.686 -0.574 1.00 0.00 C ATOM 145 CG ARG A 10 -3.639 2.277 -1.905 1.00 0.00 C ATOM 146 CD ARG A 10 -4.244 3.661 -1.733 1.00 0.00 C ATOM 147 NE ARG A 10 -5.705 3.621 -1.708 1.00 0.00 N ATOM 148 CZ ARG A 10 -6.460 3.458 -2.791 1.00 0.00 C ATOM 149 NH1 ARG A 10 -5.898 3.318 -3.986 1.00 0.00 N ATOM 150 NH2 ARG A 10 -7.781 3.433 -2.680 1.00 0.00 N ATOM 0 H ARG A 10 -2.648 -0.344 0.731 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.573 0.797 -1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.938 0.943 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.205 2.473 0.181 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.781 2.335 -2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.367 1.617 -2.376 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.878 4.104 -0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.913 4.305 -2.548 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.173 3.724 -0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.882 3.335 -4.077 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.482 3.193 -4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.218 3.539 -1.764 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.360 3.308 -3.510 1.00 0.00 H new ATOM 164 N LYS A 11 -0.565 1.958 1.240 1.00 0.00 N ATOM 165 CA LYS A 11 0.413 2.824 1.887 1.00 0.00 C ATOM 166 C LYS A 11 1.832 2.405 1.516 1.00 0.00 C ATOM 167 O LYS A 11 2.708 3.246 1.316 1.00 0.00 O ATOM 168 CB LYS A 11 0.236 2.783 3.407 1.00 0.00 C ATOM 169 CG LYS A 11 -0.681 3.873 3.942 1.00 0.00 C ATOM 170 CD LYS A 11 -1.888 3.292 4.665 1.00 0.00 C ATOM 171 CE LYS A 11 -2.035 3.872 6.063 1.00 0.00 C ATOM 172 NZ LYS A 11 -1.393 3.009 7.092 1.00 0.00 N ATOM 0 H LYS A 11 -1.062 1.334 1.876 1.00 0.00 H new ATOM 0 HA LYS A 11 0.249 3.844 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.165 1.810 3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.213 2.876 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.123 4.515 4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.019 4.501 3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.791 3.496 4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.788 2.208 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.588 4.866 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.093 3.991 6.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.515 3.439 8.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.836 2.068 7.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.378 2.916 6.883 1.00 0.00 H new ATOM 186 N LYS A 12 2.048 1.097 1.421 1.00 0.00 N ATOM 187 CA LYS A 12 3.358 0.562 1.070 1.00 0.00 C ATOM 188 C LYS A 12 3.672 0.828 -0.399 1.00 0.00 C ATOM 189 O LYS A 12 4.832 0.996 -0.775 1.00 0.00 O ATOM 190 CB LYS A 12 3.409 -0.942 1.351 1.00 0.00 C ATOM 191 CG LYS A 12 3.330 -1.287 2.829 1.00 0.00 C ATOM 192 CD LYS A 12 3.466 -2.783 3.059 1.00 0.00 C ATOM 193 CE LYS A 12 3.261 -3.143 4.522 1.00 0.00 C ATOM 194 NZ LYS A 12 4.336 -2.584 5.388 1.00 0.00 N ATOM 0 H LYS A 12 1.332 0.388 1.582 1.00 0.00 H new ATOM 0 HA LYS A 12 4.108 1.063 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.586 -1.429 0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.333 -1.349 0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.118 -0.762 3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.380 -0.940 3.234 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.737 -3.314 2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.454 -3.113 2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.294 -2.767 4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.236 -4.227 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.217 -2.935 6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.264 -2.880 5.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.279 -1.546 5.386 1.00 0.00 H new ATOM 208 N TRP A 13 2.631 0.864 -1.223 1.00 0.00 N ATOM 209 CA TRP A 13 2.791 1.110 -2.651 1.00 0.00 C ATOM 210 C TRP A 13 2.994 2.596 -2.925 1.00 0.00 C ATOM 211 O TRP A 13 3.697 2.975 -3.863 1.00 0.00 O ATOM 212 CB TRP A 13 1.568 0.601 -3.416 1.00 0.00 C ATOM 213 CG TRP A 13 1.913 -0.077 -4.707 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.414 0.214 -5.944 1.00 0.00 C ATOM 215 CD2 TRP A 13 2.832 -1.159 -4.888 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.967 -0.623 -6.883 1.00 0.00 N ATOM 217 CE2 TRP A 13 2.840 -1.475 -6.260 1.00 0.00 C ATOM 218 CE3 TRP A 13 3.650 -1.894 -4.023 1.00 0.00 C ATOM 219 CZ2 TRP A 13 3.633 -2.491 -6.786 1.00 0.00 C ATOM 220 CZ3 TRP A 13 4.437 -2.902 -4.547 1.00 0.00 C ATOM 221 CH2 TRP A 13 4.425 -3.193 -5.917 1.00 0.00 C ATOM 0 H TRP A 13 1.665 0.726 -0.926 1.00 0.00 H new ATOM 0 HA TRP A 13 3.675 0.571 -2.992 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.018 -0.096 -2.784 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.902 1.439 -3.621 1.00 0.00 H new ATOM 0 HD1 TRP A 13 0.691 0.988 -6.154 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.761 -0.612 -7.882 1.00 0.00 H new ATOM 0 HE3 TRP A 13 3.666 -1.678 -2.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 3.624 -2.718 -7.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 5.072 -3.475 -3.888 1.00 0.00 H new ATOM 0 HH2 TRP A 13 5.053 -3.986 -6.295 1.00 0.00 H new ATOM 232 N ASN A 14 2.372 3.435 -2.101 1.00 0.00 N ATOM 233 CA ASN A 14 2.481 4.882 -2.254 1.00 0.00 C ATOM 234 C ASN A 14 3.943 5.324 -2.250 1.00 0.00 C ATOM 235 O ASN A 14 4.329 6.228 -2.989 1.00 0.00 O ATOM 236 CB ASN A 14 1.715 5.592 -1.135 1.00 0.00 C ATOM 237 CG ASN A 14 0.596 6.466 -1.665 1.00 0.00 C ATOM 238 OD1 ASN A 14 0.680 7.694 -1.628 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.463 5.837 -2.164 1.00 0.00 N ATOM 0 H ASN A 14 1.787 3.137 -1.320 1.00 0.00 H new ATOM 0 HA ASN A 14 2.043 5.155 -3.214 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.300 4.849 -0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.407 6.204 -0.556 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.247 6.374 -2.536 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.492 4.817 -2.176 1.00 0.00 H new ATOM 246 N LYS A 15 4.749 4.679 -1.412 1.00 0.00 N ATOM 247 CA LYS A 15 6.168 5.007 -1.315 1.00 0.00 C ATOM 248 C LYS A 15 6.882 4.726 -2.632 1.00 0.00 C ATOM 249 O LYS A 15 7.856 5.394 -2.976 1.00 0.00 O ATOM 250 CB LYS A 15 6.822 4.211 -0.184 1.00 0.00 C ATOM 251 CG LYS A 15 6.170 4.432 1.172 1.00 0.00 C ATOM 252 CD LYS A 15 7.207 4.563 2.279 1.00 0.00 C ATOM 253 CE LYS A 15 7.263 3.315 3.145 1.00 0.00 C ATOM 254 NZ LYS A 15 7.288 3.647 4.597 1.00 0.00 N ATOM 0 H LYS A 15 4.445 3.928 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 15 6.255 6.071 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.783 3.149 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.875 4.484 -0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.557 5.333 1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.502 3.600 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.188 4.746 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.970 5.427 2.900 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.399 2.686 2.931 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.150 2.736 2.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.326 2.769 5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.126 4.226 4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.429 4.178 4.847 1.00 0.00 H new ATOM 268 N TRP A 16 6.388 3.737 -3.369 1.00 0.00 N ATOM 269 CA TRP A 16 6.980 3.379 -4.651 1.00 0.00 C ATOM 270 C TRP A 16 6.687 4.455 -5.689 1.00 0.00 C ATOM 271 O TRP A 16 7.508 4.731 -6.563 1.00 0.00 O ATOM 272 CB TRP A 16 6.443 2.028 -5.128 1.00 0.00 C ATOM 273 CG TRP A 16 7.299 0.869 -4.716 1.00 0.00 C ATOM 274 CD1 TRP A 16 8.091 0.789 -3.608 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.450 -0.374 -5.411 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.727 -0.429 -3.570 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.348 -1.161 -4.665 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.913 -0.900 -6.589 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.720 -2.444 -5.060 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.282 -2.173 -6.980 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.178 -2.932 -6.217 1.00 0.00 C ATOM 0 H TRP A 16 5.582 3.172 -3.101 1.00 0.00 H new ATOM 0 HA TRP A 16 8.060 3.301 -4.522 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.437 1.885 -4.734 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.361 2.041 -6.215 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.202 1.569 -2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.375 -0.738 -2.845 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.221 -0.322 -7.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.411 -3.032 -4.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.873 -2.589 -7.889 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.447 -3.924 -6.549 1.00 0.00 H new ATOM 292 N ALA A 17 5.512 5.065 -5.578 1.00 0.00 N ATOM 293 CA ALA A 17 5.110 6.118 -6.498 1.00 0.00 C ATOM 294 C ALA A 17 5.840 7.417 -6.180 1.00 0.00 C ATOM 295 O ALA A 17 6.210 8.170 -7.081 1.00 0.00 O ATOM 296 CB ALA A 17 3.604 6.326 -6.442 1.00 0.00 C ATOM 0 H ALA A 17 4.822 4.847 -4.859 1.00 0.00 H new ATOM 0 HA ALA A 17 5.380 5.812 -7.509 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.320 7.117 -7.136 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.098 5.401 -6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.313 6.609 -5.430 1.00 0.00 H new ATOM 302 N LEU A 18 6.051 7.671 -4.892 1.00 0.00 N ATOM 303 CA LEU A 18 6.746 8.875 -4.459 1.00 0.00 C ATOM 304 C LEU A 18 8.254 8.726 -4.647 1.00 0.00 C ATOM 305 O LEU A 18 8.975 9.716 -4.765 1.00 0.00 O ATOM 306 CB LEU A 18 6.409 9.199 -2.995 1.00 0.00 C ATOM 307 CG LEU A 18 7.178 8.401 -1.936 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.582 8.956 -1.755 1.00 0.00 C ATOM 309 CD2 LEU A 18 6.425 8.422 -0.613 1.00 0.00 C ATOM 0 H LEU A 18 5.751 7.060 -4.133 1.00 0.00 H new ATOM 0 HA LEU A 18 6.407 9.706 -5.078 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.593 10.260 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.343 9.033 -2.843 1.00 0.00 H new ATOM 0 HG LEU A 18 7.262 7.369 -2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.109 8.374 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.122 8.896 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.524 9.997 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.981 7.852 0.131 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.315 9.452 -0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.439 7.977 -0.748 1.00 0.00 H new ATOM 321 N SER A 19 8.724 7.480 -4.679 1.00 0.00 N ATOM 322 CA SER A 19 10.145 7.206 -4.859 1.00 0.00 C ATOM 323 C SER A 19 10.491 7.090 -6.340 1.00 0.00 C ATOM 324 O SER A 19 11.618 7.375 -6.747 1.00 0.00 O ATOM 325 CB SER A 19 10.534 5.919 -4.130 1.00 0.00 C ATOM 326 OG SER A 19 10.811 6.169 -2.763 1.00 0.00 O ATOM 0 H SER A 19 8.142 6.648 -4.583 1.00 0.00 H new ATOM 0 HA SER A 19 10.708 8.038 -4.436 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.726 5.192 -4.213 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.410 5.478 -4.607 1.00 0.00 H new ATOM 0 HG SER A 19 9.990 6.066 -2.239 1.00 0.00 H new ATOM 332 N ARG A 20 9.517 6.672 -7.143 1.00 0.00 N ATOM 333 CA ARG A 20 9.721 6.520 -8.579 1.00 0.00 C ATOM 334 C ARG A 20 9.537 7.852 -9.299 1.00 0.00 C ATOM 335 O ARG A 20 8.427 8.377 -9.381 1.00 0.00 O ATOM 336 CB ARG A 20 8.753 5.482 -9.147 1.00 0.00 C ATOM 337 CG ARG A 20 8.917 5.249 -10.641 1.00 0.00 C ATOM 338 CD ARG A 20 7.599 5.412 -11.382 1.00 0.00 C ATOM 339 NE ARG A 20 7.378 6.791 -11.810 1.00 0.00 N ATOM 340 CZ ARG A 20 8.050 7.377 -12.799 1.00 0.00 C ATOM 341 NH1 ARG A 20 8.982 6.707 -13.464 1.00 0.00 N ATOM 342 NH2 ARG A 20 7.786 8.635 -13.124 1.00 0.00 N ATOM 0 H ARG A 20 8.579 6.433 -6.823 1.00 0.00 H new ATOM 0 HA ARG A 20 10.743 6.178 -8.740 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.898 4.537 -8.623 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.731 5.804 -8.948 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.649 5.951 -11.041 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.310 4.247 -10.812 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.589 4.756 -12.253 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.779 5.097 -10.737 1.00 0.00 H new ATOM 0 HE ARG A 20 6.667 7.337 -11.323 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.187 5.738 -13.219 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.494 7.160 -14.221 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.069 9.153 -12.617 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.300 9.085 -13.881 1.00 0.00 H new HETATM 356 N NH2 A 21 10.630 8.397 -9.820 1.00 0.00 N TER 359 NH2 A 21