USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 197 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+ -121:sc= 0.101 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0.187 X(o=0.19,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= -0.0649 (180deg=-0.544) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.501 16.095 2.210 1.00 0.00 N ATOM 2 CA ALA A 1 -1.909 16.181 3.571 1.00 0.00 C ATOM 3 C ALA A 1 -0.637 15.347 3.668 1.00 0.00 C ATOM 4 O ALA A 1 -0.206 14.737 2.688 1.00 0.00 O ATOM 5 CB ALA A 1 -2.919 15.727 4.614 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.559 17.047 1.796 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.904 15.492 1.609 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.455 15.686 2.272 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.647 17.222 3.762 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.473 15.795 5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.801 16.366 4.568 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.208 14.695 4.416 1.00 0.00 H new ATOM 13 N LYS A 2 -0.039 15.323 4.854 1.00 0.00 N ATOM 14 CA LYS A 2 1.185 14.562 5.077 1.00 0.00 C ATOM 15 C LYS A 2 0.870 13.174 5.625 1.00 0.00 C ATOM 16 O LYS A 2 1.487 12.720 6.589 1.00 0.00 O ATOM 17 CB LYS A 2 2.109 15.313 6.040 1.00 0.00 C ATOM 18 CG LYS A 2 3.560 15.345 5.588 1.00 0.00 C ATOM 19 CD LYS A 2 4.513 15.402 6.772 1.00 0.00 C ATOM 20 CE LYS A 2 5.642 16.391 6.531 1.00 0.00 C ATOM 21 NZ LYS A 2 6.515 16.541 7.728 1.00 0.00 N ATOM 0 H LYS A 2 -0.382 15.821 5.675 1.00 0.00 H new ATOM 0 HA LYS A 2 1.692 14.445 4.119 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.749 16.336 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.053 14.846 7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.775 14.460 4.989 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.723 16.211 4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.964 15.687 7.669 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.929 14.411 6.954 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.242 16.058 5.684 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.224 17.361 6.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.272 17.224 7.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.948 16.883 8.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.935 15.621 7.969 1.00 0.00 H new ATOM 35 N LYS A 3 -0.093 12.504 5.003 1.00 0.00 N ATOM 36 CA LYS A 3 -0.489 11.166 5.427 1.00 0.00 C ATOM 37 C LYS A 3 -0.777 10.275 4.235 1.00 0.00 C ATOM 38 O LYS A 3 -1.667 9.426 4.279 1.00 0.00 O ATOM 39 CB LYS A 3 -1.708 11.229 6.349 1.00 0.00 C ATOM 40 CG LYS A 3 -2.054 9.893 6.986 1.00 0.00 C ATOM 41 CD LYS A 3 -2.596 10.071 8.396 1.00 0.00 C ATOM 42 CE LYS A 3 -3.139 8.764 8.952 1.00 0.00 C ATOM 43 NZ LYS A 3 -2.764 8.570 10.381 1.00 0.00 N ATOM 0 H LYS A 3 -0.614 12.865 4.204 1.00 0.00 H new ATOM 0 HA LYS A 3 0.345 10.734 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.522 11.960 7.135 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.567 11.585 5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.793 9.377 6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.166 9.261 7.013 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.805 10.444 9.047 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.386 10.822 8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.225 8.752 8.857 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.758 7.932 8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.153 7.668 10.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.728 8.556 10.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.149 9.351 10.950 1.00 0.00 H new ATOM 57 N VAL A 4 0.030 10.427 3.194 1.00 0.00 N ATOM 58 CA VAL A 4 -0.096 9.578 2.020 1.00 0.00 C ATOM 59 C VAL A 4 0.232 8.150 2.441 1.00 0.00 C ATOM 60 O VAL A 4 -0.069 7.182 1.744 1.00 0.00 O ATOM 61 CB VAL A 4 0.853 10.018 0.887 1.00 0.00 C ATOM 62 CG1 VAL A 4 2.296 10.023 1.368 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.689 9.119 -0.331 1.00 0.00 C ATOM 0 H VAL A 4 0.772 11.124 3.139 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.112 9.653 1.634 1.00 0.00 H new ATOM 0 HB VAL A 4 0.590 11.035 0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.950 10.336 0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.399 10.716 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.575 9.020 1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.367 9.446 -1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.921 8.090 -0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.339 9.177 -0.690 1.00 0.00 H new ATOM 73 N PHE A 5 0.844 8.058 3.624 1.00 0.00 N ATOM 74 CA PHE A 5 1.233 6.805 4.241 1.00 0.00 C ATOM 75 C PHE A 5 0.152 5.747 4.095 1.00 0.00 C ATOM 76 O PHE A 5 0.434 4.551 4.021 1.00 0.00 O ATOM 77 CB PHE A 5 1.526 7.072 5.719 1.00 0.00 C ATOM 78 CG PHE A 5 2.109 5.895 6.448 1.00 0.00 C ATOM 79 CD1 PHE A 5 3.478 5.689 6.473 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.286 4.997 7.109 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.017 4.609 7.146 1.00 0.00 C ATOM 82 CE2 PHE A 5 1.819 3.915 7.783 1.00 0.00 C ATOM 83 CZ PHE A 5 3.187 3.720 7.801 1.00 0.00 C ATOM 0 H PHE A 5 1.084 8.875 4.185 1.00 0.00 H new ATOM 0 HA PHE A 5 2.121 6.419 3.740 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.216 7.912 5.796 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.602 7.372 6.214 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.132 6.380 5.961 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.216 5.145 7.097 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.087 4.460 7.160 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.167 3.223 8.295 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.606 2.874 8.326 1.00 0.00 H new ATOM 93 N LYS A 6 -1.079 6.205 4.044 1.00 0.00 N ATOM 94 CA LYS A 6 -2.223 5.319 3.895 1.00 0.00 C ATOM 95 C LYS A 6 -2.179 4.633 2.538 1.00 0.00 C ATOM 96 O LYS A 6 -2.363 3.420 2.435 1.00 0.00 O ATOM 97 CB LYS A 6 -3.530 6.099 4.048 1.00 0.00 C ATOM 98 CG LYS A 6 -4.729 5.222 4.372 1.00 0.00 C ATOM 99 CD LYS A 6 -5.530 5.778 5.540 1.00 0.00 C ATOM 100 CE LYS A 6 -6.320 4.687 6.247 1.00 0.00 C ATOM 101 NZ LYS A 6 -7.781 4.801 5.983 1.00 0.00 N ATOM 0 H LYS A 6 -1.320 7.194 4.104 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.179 4.561 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.410 6.841 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.728 6.644 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.371 5.143 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.390 4.214 4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.855 6.257 6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.213 6.547 5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.966 3.710 5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.139 4.745 7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.284 4.040 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.124 5.723 6.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.956 4.720 4.961 1.00 0.00 H new ATOM 115 N ARG A 7 -1.916 5.417 1.498 1.00 0.00 N ATOM 116 CA ARG A 7 -1.828 4.881 0.149 1.00 0.00 C ATOM 117 C ARG A 7 -0.701 3.861 0.065 1.00 0.00 C ATOM 118 O ARG A 7 -0.788 2.882 -0.677 1.00 0.00 O ATOM 119 CB ARG A 7 -1.588 6.003 -0.859 1.00 0.00 C ATOM 120 CG ARG A 7 -2.868 6.586 -1.436 1.00 0.00 C ATOM 121 CD ARG A 7 -2.732 6.865 -2.924 1.00 0.00 C ATOM 122 NE ARG A 7 -2.679 5.633 -3.707 1.00 0.00 N ATOM 123 CZ ARG A 7 -2.233 5.568 -4.959 1.00 0.00 C ATOM 124 NH1 ARG A 7 -1.801 6.662 -5.574 1.00 0.00 N ATOM 125 NH2 ARG A 7 -2.219 4.406 -5.597 1.00 0.00 N ATOM 0 H ARG A 7 -1.761 6.423 1.565 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.772 4.392 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.021 6.799 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.972 5.623 -1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.692 5.893 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.117 7.509 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.574 7.471 -3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.829 7.448 -3.103 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.003 4.771 -3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.810 7.558 -5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.460 6.607 -6.534 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.550 3.563 -5.128 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.877 4.355 -6.557 1.00 0.00 H new ATOM 139 N LEU A 8 0.354 4.094 0.840 1.00 0.00 N ATOM 140 CA LEU A 8 1.495 3.192 0.863 1.00 0.00 C ATOM 141 C LEU A 8 1.088 1.847 1.450 1.00 0.00 C ATOM 142 O LEU A 8 1.557 0.798 1.008 1.00 0.00 O ATOM 143 CB LEU A 8 2.642 3.801 1.674 1.00 0.00 C ATOM 144 CG LEU A 8 3.942 4.017 0.894 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.317 5.491 0.871 1.00 0.00 C ATOM 146 CD2 LEU A 8 5.070 3.189 1.493 1.00 0.00 C ATOM 0 H LEU A 8 0.440 4.900 1.459 1.00 0.00 H new ATOM 0 HA LEU A 8 1.839 3.039 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.314 4.759 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.850 3.152 2.525 1.00 0.00 H new ATOM 0 HG LEU A 8 3.782 3.689 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.243 5.622 0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.521 6.062 0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.456 5.847 1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.985 3.356 0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.227 3.485 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.806 2.132 1.453 1.00 0.00 H new ATOM 158 N GLU A 9 0.202 1.884 2.440 1.00 0.00 N ATOM 159 CA GLU A 9 -0.277 0.665 3.072 1.00 0.00 C ATOM 160 C GLU A 9 -1.135 -0.128 2.095 1.00 0.00 C ATOM 161 O GLU A 9 -1.176 -1.357 2.144 1.00 0.00 O ATOM 162 CB GLU A 9 -1.078 0.992 4.334 1.00 0.00 C ATOM 163 CG GLU A 9 -0.219 1.132 5.580 1.00 0.00 C ATOM 164 CD GLU A 9 -0.469 0.028 6.590 1.00 0.00 C ATOM 165 OE1 GLU A 9 -1.521 0.065 7.263 1.00 0.00 O ATOM 166 OE2 GLU A 9 0.387 -0.874 6.708 1.00 0.00 O ATOM 0 H GLU A 9 -0.196 2.743 2.819 1.00 0.00 H new ATOM 0 HA GLU A 9 0.584 0.061 3.358 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.627 1.920 4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.817 0.208 4.499 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.833 1.126 5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.417 2.097 6.046 1.00 0.00 H new ATOM 173 N LYS A 10 -1.809 0.585 1.196 1.00 0.00 N ATOM 174 CA LYS A 10 -2.650 -0.056 0.197 1.00 0.00 C ATOM 175 C LYS A 10 -1.785 -0.791 -0.816 1.00 0.00 C ATOM 176 O LYS A 10 -2.115 -1.897 -1.245 1.00 0.00 O ATOM 177 CB LYS A 10 -3.527 0.978 -0.510 1.00 0.00 C ATOM 178 CG LYS A 10 -4.770 0.383 -1.152 1.00 0.00 C ATOM 179 CD LYS A 10 -5.999 0.583 -0.279 1.00 0.00 C ATOM 180 CE LYS A 10 -6.214 -0.593 0.659 1.00 0.00 C ATOM 181 NZ LYS A 10 -6.767 -0.161 1.972 1.00 0.00 N ATOM 0 H LYS A 10 -1.787 1.603 1.141 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.300 -0.774 0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.829 1.739 0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.937 1.480 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.935 0.845 -2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.616 -0.682 -1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.888 1.498 0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.878 0.711 -0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.894 -1.307 0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.267 -1.110 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.899 -0.992 2.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.106 0.501 2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.683 0.310 1.825 1.00 0.00 H new ATOM 195 N LEU A 11 -0.666 -0.173 -1.185 1.00 0.00 N ATOM 196 CA LEU A 11 0.254 -0.779 -2.136 1.00 0.00 C ATOM 197 C LEU A 11 0.860 -2.045 -1.546 1.00 0.00 C ATOM 198 O LEU A 11 1.105 -3.018 -2.259 1.00 0.00 O ATOM 199 CB LEU A 11 1.358 0.209 -2.518 1.00 0.00 C ATOM 200 CG LEU A 11 0.888 1.432 -3.307 1.00 0.00 C ATOM 201 CD1 LEU A 11 2.043 2.395 -3.538 1.00 0.00 C ATOM 202 CD2 LEU A 11 0.273 1.008 -4.632 1.00 0.00 C ATOM 0 H LEU A 11 -0.378 0.743 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.301 -1.042 -3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.850 0.550 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.108 -0.318 -3.107 1.00 0.00 H new ATOM 0 HG LEU A 11 0.125 1.946 -2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.689 3.259 -4.101 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.439 2.725 -2.578 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.829 1.892 -4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.056 1.891 -5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.015 0.470 -5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.582 0.358 -4.445 1.00 0.00 H new ATOM 214 N PHE A 12 1.084 -2.033 -0.234 1.00 0.00 N ATOM 215 CA PHE A 12 1.642 -3.192 0.448 1.00 0.00 C ATOM 216 C PHE A 12 0.643 -4.341 0.422 1.00 0.00 C ATOM 217 O PHE A 12 1.024 -5.511 0.376 1.00 0.00 O ATOM 218 CB PHE A 12 2.009 -2.844 1.892 1.00 0.00 C ATOM 219 CG PHE A 12 3.206 -3.595 2.403 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.388 -3.612 1.681 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.147 -4.285 3.603 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.491 -4.303 2.147 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.246 -4.978 4.074 1.00 0.00 C ATOM 224 CZ PHE A 12 5.420 -4.987 3.345 1.00 0.00 C ATOM 0 H PHE A 12 0.888 -1.237 0.373 1.00 0.00 H new ATOM 0 HA PHE A 12 2.550 -3.497 -0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.204 -1.774 1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.155 -3.054 2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.449 -3.079 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.232 -4.281 4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.407 -4.308 1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.187 -5.512 5.011 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.280 -5.528 3.711 1.00 0.00 H new ATOM 234 N SER A 13 -0.642 -3.996 0.438 1.00 0.00 N ATOM 235 CA SER A 13 -1.698 -4.997 0.401 1.00 0.00 C ATOM 236 C SER A 13 -1.675 -5.734 -0.932 1.00 0.00 C ATOM 237 O SER A 13 -2.001 -6.919 -1.004 1.00 0.00 O ATOM 238 CB SER A 13 -3.064 -4.342 0.618 1.00 0.00 C ATOM 239 OG SER A 13 -3.879 -5.130 1.467 1.00 0.00 O ATOM 0 H SER A 13 -0.974 -3.032 0.476 1.00 0.00 H new ATOM 0 HA SER A 13 -1.526 -5.714 1.204 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.931 -3.352 1.054 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.561 -4.204 -0.342 1.00 0.00 H new ATOM 0 HG SER A 13 -4.745 -4.689 1.591 1.00 0.00 H new ATOM 245 N LYS A 14 -1.276 -5.026 -1.987 1.00 0.00 N ATOM 246 CA LYS A 14 -1.198 -5.621 -3.314 1.00 0.00 C ATOM 247 C LYS A 14 -0.137 -6.712 -3.342 1.00 0.00 C ATOM 248 O LYS A 14 -0.307 -7.742 -3.994 1.00 0.00 O ATOM 249 CB LYS A 14 -0.883 -4.552 -4.363 1.00 0.00 C ATOM 250 CG LYS A 14 -2.111 -3.810 -4.865 1.00 0.00 C ATOM 251 CD LYS A 14 -1.793 -2.972 -6.093 1.00 0.00 C ATOM 252 CE LYS A 14 -2.973 -2.913 -7.050 1.00 0.00 C ATOM 253 NZ LYS A 14 -3.707 -1.622 -6.949 1.00 0.00 N ATOM 0 H LYS A 14 -1.003 -4.044 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.165 -6.065 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.183 -3.833 -3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.382 -5.022 -5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.897 -4.526 -5.106 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.497 -3.167 -4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.522 -1.962 -5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.928 -3.391 -6.606 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.619 -3.050 -8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.655 -3.736 -6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.504 -1.622 -7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.067 -1.502 -5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.063 -0.838 -7.178 1.00 0.00 H new ATOM 267 N ILE A 15 0.955 -6.486 -2.617 1.00 0.00 N ATOM 268 CA ILE A 15 2.033 -7.462 -2.549 1.00 0.00 C ATOM 269 C ILE A 15 1.546 -8.740 -1.882 1.00 0.00 C ATOM 270 O ILE A 15 2.012 -9.835 -2.196 1.00 0.00 O ATOM 271 CB ILE A 15 3.248 -6.915 -1.773 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.679 -5.562 -2.342 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.401 -7.908 -1.824 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.848 -4.942 -1.607 1.00 0.00 C ATOM 0 H ILE A 15 1.115 -5.639 -2.071 1.00 0.00 H new ATOM 0 HA ILE A 15 2.345 -7.674 -3.572 1.00 0.00 H new ATOM 0 HB ILE A 15 2.960 -6.775 -0.731 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.945 -5.686 -3.392 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.833 -4.876 -2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.251 -7.507 -1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.089 -8.851 -1.376 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.690 -8.077 -2.861 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.099 -3.985 -2.064 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.579 -4.785 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.709 -5.609 -1.664 1.00 0.00 H new ATOM 286 N TRP A 16 0.593 -8.592 -0.965 1.00 0.00 N ATOM 287 CA TRP A 16 0.030 -9.735 -0.261 1.00 0.00 C ATOM 288 C TRP A 16 -0.747 -10.622 -1.226 1.00 0.00 C ATOM 289 O TRP A 16 -0.818 -11.838 -1.048 1.00 0.00 O ATOM 290 CB TRP A 16 -0.884 -9.263 0.874 1.00 0.00 C ATOM 291 CG TRP A 16 -0.489 -9.802 2.215 1.00 0.00 C ATOM 292 CD1 TRP A 16 -1.058 -10.852 2.876 1.00 0.00 C ATOM 293 CD2 TRP A 16 0.562 -9.319 3.057 1.00 0.00 C ATOM 294 NE1 TRP A 16 -0.426 -11.050 4.079 1.00 0.00 N ATOM 295 CE2 TRP A 16 0.573 -10.122 4.214 1.00 0.00 C ATOM 296 CE3 TRP A 16 1.496 -8.285 2.946 1.00 0.00 C ATOM 297 CZ2 TRP A 16 1.482 -9.923 5.250 1.00 0.00 C ATOM 298 CZ3 TRP A 16 2.397 -8.088 3.976 1.00 0.00 C ATOM 299 CH2 TRP A 16 2.385 -8.904 5.114 1.00 0.00 C ATOM 0 H TRP A 16 0.197 -7.692 -0.694 1.00 0.00 H new ATOM 0 HA TRP A 16 0.848 -10.316 0.166 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.874 -8.174 0.910 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.908 -9.565 0.656 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.885 -11.441 2.507 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.662 -11.771 4.761 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.514 -7.651 2.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 1.475 -10.550 6.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.122 -7.291 3.902 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.103 -8.725 5.900 1.00 0.00 H new ATOM 310 N ASN A 17 -1.323 -10.004 -2.254 1.00 0.00 N ATOM 311 CA ASN A 17 -2.089 -10.740 -3.251 1.00 0.00 C ATOM 312 C ASN A 17 -1.171 -11.613 -4.099 1.00 0.00 C ATOM 313 O ASN A 17 -1.570 -12.681 -4.564 1.00 0.00 O ATOM 314 CB ASN A 17 -2.865 -9.772 -4.146 1.00 0.00 C ATOM 315 CG ASN A 17 -4.195 -10.343 -4.597 1.00 0.00 C ATOM 316 OD1 ASN A 17 -5.253 -9.784 -4.309 1.00 0.00 O ATOM 317 ND2 ASN A 17 -4.147 -11.462 -5.309 1.00 0.00 N ATOM 0 H ASN A 17 -1.273 -8.998 -2.417 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.797 -11.385 -2.730 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.037 -8.841 -3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.262 -9.527 -5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.010 -11.893 -5.641 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.247 -11.891 -5.524 1.00 0.00 H new ATOM 324 N TRP A 18 0.062 -11.153 -4.296 1.00 0.00 N ATOM 325 CA TRP A 18 1.035 -11.897 -5.087 1.00 0.00 C ATOM 326 C TRP A 18 1.614 -13.057 -4.284 1.00 0.00 C ATOM 327 O TRP A 18 1.958 -14.100 -4.840 1.00 0.00 O ATOM 328 CB TRP A 18 2.161 -10.972 -5.553 1.00 0.00 C ATOM 329 CG TRP A 18 2.568 -11.209 -6.975 1.00 0.00 C ATOM 330 CD1 TRP A 18 3.137 -12.339 -7.488 1.00 0.00 C ATOM 331 CD2 TRP A 18 2.436 -10.294 -8.068 1.00 0.00 C ATOM 332 NE1 TRP A 18 3.366 -12.183 -8.834 1.00 0.00 N ATOM 333 CE2 TRP A 18 2.944 -10.936 -9.214 1.00 0.00 C ATOM 334 CE3 TRP A 18 1.937 -8.994 -8.190 1.00 0.00 C ATOM 335 CZ2 TRP A 18 2.967 -10.321 -10.463 1.00 0.00 C ATOM 336 CZ3 TRP A 18 1.960 -8.386 -9.431 1.00 0.00 C ATOM 337 CH2 TRP A 18 2.471 -9.049 -10.553 1.00 0.00 C ATOM 0 H TRP A 18 0.409 -10.271 -3.919 1.00 0.00 H new ATOM 0 HA TRP A 18 0.523 -12.302 -5.960 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.841 -9.936 -5.441 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.027 -11.110 -4.906 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.373 -13.226 -6.919 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.782 -12.882 -9.450 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.541 -8.474 -7.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.362 -10.830 -11.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.577 -7.382 -9.537 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.474 -8.546 -11.509 1.00 0.00 H new ATOM 348 N LYS A 19 1.718 -12.867 -2.974 1.00 0.00 N ATOM 349 CA LYS A 19 2.255 -13.895 -2.091 1.00 0.00 C ATOM 350 C LYS A 19 1.229 -14.998 -1.837 1.00 0.00 C ATOM 351 O LYS A 19 1.577 -16.096 -1.404 1.00 0.00 O ATOM 352 CB LYS A 19 2.693 -13.275 -0.764 1.00 0.00 C ATOM 353 CG LYS A 19 3.587 -12.057 -0.929 1.00 0.00 C ATOM 354 CD LYS A 19 5.059 -12.438 -0.906 1.00 0.00 C ATOM 355 CE LYS A 19 5.690 -12.142 0.444 1.00 0.00 C ATOM 356 NZ LYS A 19 5.686 -10.685 0.754 1.00 0.00 N ATOM 0 H LYS A 19 1.437 -12.009 -2.499 1.00 0.00 H new ATOM 0 HA LYS A 19 3.120 -14.341 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.808 -12.991 -0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.221 -14.027 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.354 -11.558 -1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.382 -11.344 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.165 -13.499 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.590 -11.890 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.149 -12.680 1.223 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.715 -12.512 0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.475 -10.464 1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.793 -10.142 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.787 -10.430 1.211 1.00 0.00 H new HETATM 370 N NH2 A 20 -0.040 -14.705 -2.107 1.00 0.00 N TER 373 NH2 A 20