USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 Single : A 1 LEU N :NH3+ -173:sc= -2.32 (180deg=-2.54) USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= -0.149 (180deg=-0.879) USER MOD Single : A 9 SER OG : rot 180:sc= -0.477 USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= -1.08 (180deg=-1.55) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -137:sc= -0.161 (180deg=-0.932) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= -1.83 (180deg=-2.44!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.443 0.260 2.892 1.00 0.00 N ATOM 2 CA LEU A 1 -16.562 -0.339 1.850 1.00 0.00 C ATOM 3 C LEU A 1 -15.103 -0.153 2.252 1.00 0.00 C ATOM 4 O LEU A 1 -14.425 0.748 1.759 1.00 0.00 O ATOM 5 CB LEU A 1 -16.824 0.342 0.502 1.00 0.00 C ATOM 6 CG LEU A 1 -18.336 0.534 0.297 1.00 0.00 C ATOM 7 CD1 LEU A 1 -18.753 1.924 0.785 1.00 0.00 C ATOM 8 CD2 LEU A 1 -18.673 0.400 -1.192 1.00 0.00 C ATOM 0 H1 LEU A 1 -18.435 0.031 2.681 1.00 0.00 H new ATOM 0 H2 LEU A 1 -17.190 -0.125 3.824 1.00 0.00 H new ATOM 0 H3 LEU A 1 -17.320 1.293 2.899 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.776 -1.404 1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.318 1.307 0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.413 -0.262 -0.307 1.00 0.00 H new ATOM 0 HG LEU A 1 -18.873 -0.226 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -19.825 2.055 0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -18.518 2.023 1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -18.214 2.685 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -19.745 0.536 -1.336 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -18.132 1.159 -1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -18.383 -0.590 -1.543 1.00 0.00 H new ATOM 22 N LEU A 2 -14.627 -1.010 3.150 1.00 0.00 N ATOM 23 CA LEU A 2 -13.246 -0.928 3.609 1.00 0.00 C ATOM 24 C LEU A 2 -12.288 -0.801 2.440 1.00 0.00 C ATOM 25 O LEU A 2 -11.367 0.007 2.456 1.00 0.00 O ATOM 26 CB LEU A 2 -12.873 -2.170 4.398 1.00 0.00 C ATOM 27 CG LEU A 2 -11.490 -1.943 5.002 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.602 -1.158 6.315 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.827 -3.278 5.280 1.00 0.00 C ATOM 0 H LEU A 2 -15.172 -1.763 3.571 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.168 -0.044 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.606 -2.358 5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.867 -3.046 3.750 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.892 -1.372 4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.607 -1.004 6.733 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.068 -0.192 6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.211 -1.719 7.024 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.840 -3.111 5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.437 -3.848 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.727 -3.835 4.349 1.00 0.00 H new ATOM 41 N GLY A 3 -12.503 -1.627 1.442 1.00 0.00 N ATOM 42 CA GLY A 3 -11.642 -1.631 0.261 1.00 0.00 C ATOM 43 C GLY A 3 -11.151 -0.220 -0.055 1.00 0.00 C ATOM 44 O GLY A 3 -10.017 -0.034 -0.495 1.00 0.00 O ATOM 0 H GLY A 3 -13.263 -2.307 1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.789 -2.289 0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.189 -2.030 -0.593 1.00 0.00 H new ATOM 48 N ASP A 4 -11.997 0.774 0.196 1.00 0.00 N ATOM 49 CA ASP A 4 -11.614 2.163 -0.042 1.00 0.00 C ATOM 50 C ASP A 4 -10.585 2.596 1.000 1.00 0.00 C ATOM 51 O ASP A 4 -9.613 3.282 0.685 1.00 0.00 O ATOM 52 CB ASP A 4 -12.843 3.071 0.039 1.00 0.00 C ATOM 53 CG ASP A 4 -13.737 2.848 -1.176 1.00 0.00 C ATOM 54 OD1 ASP A 4 -13.394 2.012 -1.994 1.00 0.00 O ATOM 55 OD2 ASP A 4 -14.753 3.517 -1.269 1.00 0.00 O ATOM 0 H ASP A 4 -12.941 0.648 0.560 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.180 2.245 -1.038 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.399 2.863 0.953 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.532 4.115 0.085 1.00 0.00 H new ATOM 60 N PHE A 5 -10.807 2.173 2.241 1.00 0.00 N ATOM 61 CA PHE A 5 -9.901 2.497 3.339 1.00 0.00 C ATOM 62 C PHE A 5 -8.476 2.083 2.986 1.00 0.00 C ATOM 63 O PHE A 5 -7.537 2.865 3.122 1.00 0.00 O ATOM 64 CB PHE A 5 -10.368 1.773 4.616 1.00 0.00 C ATOM 65 CG PHE A 5 -9.186 1.352 5.465 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.523 0.143 5.205 1.00 0.00 C ATOM 67 CD2 PHE A 5 -8.762 2.168 6.517 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.434 -0.240 5.999 1.00 0.00 C ATOM 69 CE2 PHE A 5 -7.674 1.785 7.310 1.00 0.00 C ATOM 70 CZ PHE A 5 -7.011 0.581 7.050 1.00 0.00 C ATOM 0 H PHE A 5 -11.609 1.604 2.512 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.913 3.573 3.512 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.019 2.430 5.193 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.957 0.896 4.346 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.851 -0.491 4.395 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.275 3.097 6.719 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.921 -1.169 5.800 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.347 2.418 8.121 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.171 0.285 7.661 1.00 0.00 H new ATOM 80 N PHE A 6 -8.329 0.843 2.539 1.00 0.00 N ATOM 81 CA PHE A 6 -7.017 0.322 2.173 1.00 0.00 C ATOM 82 C PHE A 6 -6.426 1.107 1.007 1.00 0.00 C ATOM 83 O PHE A 6 -5.237 1.418 1.001 1.00 0.00 O ATOM 84 CB PHE A 6 -7.132 -1.160 1.786 1.00 0.00 C ATOM 85 CG PHE A 6 -6.819 -2.030 2.980 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.556 -1.967 3.581 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.791 -2.902 3.485 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.264 -2.775 4.687 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.500 -3.710 4.590 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.238 -3.647 5.192 1.00 0.00 C ATOM 0 H PHE A 6 -9.097 0.182 2.421 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.357 0.426 3.034 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.138 -1.373 1.424 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.445 -1.386 0.971 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.806 -1.295 3.191 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.765 -2.951 3.022 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.290 -2.726 5.150 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.250 -4.383 4.979 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.015 -4.270 6.045 1.00 0.00 H new ATOM 100 N ARG A 7 -7.257 1.422 0.022 1.00 0.00 N ATOM 101 CA ARG A 7 -6.793 2.163 -1.141 1.00 0.00 C ATOM 102 C ARG A 7 -6.047 3.420 -0.700 1.00 0.00 C ATOM 103 O ARG A 7 -5.033 3.788 -1.291 1.00 0.00 O ATOM 104 CB ARG A 7 -7.998 2.512 -2.033 1.00 0.00 C ATOM 105 CG ARG A 7 -7.898 3.956 -2.543 1.00 0.00 C ATOM 106 CD ARG A 7 -8.957 4.207 -3.631 1.00 0.00 C ATOM 107 NE ARG A 7 -9.774 5.387 -3.316 1.00 0.00 N ATOM 108 CZ ARG A 7 -10.316 5.584 -2.115 1.00 0.00 C ATOM 109 NH1 ARG A 7 -10.197 4.681 -1.182 1.00 0.00 N ATOM 110 NH2 ARG A 7 -10.990 6.675 -1.879 1.00 0.00 N ATOM 0 H ARG A 7 -8.247 1.178 0.005 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.099 1.551 -1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.042 1.825 -2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.922 2.384 -1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.042 4.652 -1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.902 4.140 -2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.466 4.348 -4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.599 3.332 -3.726 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.932 6.082 -4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.687 3.818 -1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.614 4.838 -0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.101 7.375 -2.613 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.406 6.829 -0.961 1.00 0.00 H new ATOM 124 N LYS A 8 -6.549 4.070 0.343 1.00 0.00 N ATOM 125 CA LYS A 8 -5.910 5.277 0.851 1.00 0.00 C ATOM 126 C LYS A 8 -4.598 4.930 1.544 1.00 0.00 C ATOM 127 O LYS A 8 -3.578 5.587 1.332 1.00 0.00 O ATOM 128 CB LYS A 8 -6.841 5.990 1.835 1.00 0.00 C ATOM 129 CG LYS A 8 -6.246 7.349 2.208 1.00 0.00 C ATOM 130 CD LYS A 8 -7.179 8.065 3.188 1.00 0.00 C ATOM 131 CE LYS A 8 -6.437 9.234 3.838 1.00 0.00 C ATOM 132 NZ LYS A 8 -5.322 8.710 4.677 1.00 0.00 N ATOM 0 H LYS A 8 -7.388 3.785 0.849 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.702 5.939 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.826 6.123 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.976 5.382 2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.262 7.216 2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.108 7.955 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.064 8.428 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.524 7.369 3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.046 9.902 3.071 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.123 9.819 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.386 9.115 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.389 7.674 4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.412 8.975 4.249 1.00 0.00 H new ATOM 146 N SER A 9 -4.628 3.888 2.369 1.00 0.00 N ATOM 147 CA SER A 9 -3.430 3.461 3.082 1.00 0.00 C ATOM 148 C SER A 9 -2.457 2.780 2.122 1.00 0.00 C ATOM 149 O SER A 9 -1.275 3.119 2.076 1.00 0.00 O ATOM 150 CB SER A 9 -3.814 2.492 4.210 1.00 0.00 C ATOM 151 OG SER A 9 -5.205 2.211 4.131 1.00 0.00 O ATOM 0 H SER A 9 -5.460 3.329 2.559 1.00 0.00 H new ATOM 0 HA SER A 9 -2.944 4.338 3.510 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.239 1.570 4.125 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.574 2.929 5.179 1.00 0.00 H new ATOM 0 HG SER A 9 -5.455 1.592 4.848 1.00 0.00 H new ATOM 157 N LYS A 10 -2.965 1.821 1.356 1.00 0.00 N ATOM 158 CA LYS A 10 -2.133 1.100 0.403 1.00 0.00 C ATOM 159 C LYS A 10 -1.368 2.078 -0.480 1.00 0.00 C ATOM 160 O LYS A 10 -0.219 1.826 -0.846 1.00 0.00 O ATOM 161 CB LYS A 10 -3.002 0.180 -0.461 1.00 0.00 C ATOM 162 CG LYS A 10 -3.357 -1.085 0.331 1.00 0.00 C ATOM 163 CD LYS A 10 -2.234 -2.124 0.200 1.00 0.00 C ATOM 164 CE LYS A 10 -2.528 -3.070 -0.968 1.00 0.00 C ATOM 165 NZ LYS A 10 -2.524 -2.300 -2.243 1.00 0.00 N ATOM 0 H LYS A 10 -3.942 1.527 1.376 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.414 0.494 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.911 0.700 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.470 -0.088 -1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.510 -0.835 1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.294 -1.503 -0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.280 -1.622 0.040 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.144 -2.693 1.125 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.780 -3.861 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.495 -3.552 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.520 -2.960 -3.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.374 -1.702 -2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.676 -1.700 -2.283 1.00 0.00 H new ATOM 179 N GLU A 11 -2.000 3.199 -0.812 1.00 0.00 N ATOM 180 CA GLU A 11 -1.342 4.201 -1.640 1.00 0.00 C ATOM 181 C GLU A 11 -0.244 4.889 -0.835 1.00 0.00 C ATOM 182 O GLU A 11 0.851 5.135 -1.340 1.00 0.00 O ATOM 183 CB GLU A 11 -2.358 5.239 -2.133 1.00 0.00 C ATOM 184 CG GLU A 11 -3.042 4.729 -3.406 1.00 0.00 C ATOM 185 CD GLU A 11 -3.934 5.820 -3.991 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.507 6.568 -3.216 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.030 5.890 -5.205 1.00 0.00 O ATOM 0 H GLU A 11 -2.951 3.434 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.901 3.709 -2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.102 5.429 -1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.857 6.186 -2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.291 4.430 -4.138 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.637 3.844 -3.180 1.00 0.00 H new ATOM 194 N LYS A 12 -0.543 5.183 0.428 1.00 0.00 N ATOM 195 CA LYS A 12 0.426 5.830 1.303 1.00 0.00 C ATOM 196 C LYS A 12 1.569 4.868 1.615 1.00 0.00 C ATOM 197 O LYS A 12 2.742 5.234 1.535 1.00 0.00 O ATOM 198 CB LYS A 12 -0.254 6.265 2.606 1.00 0.00 C ATOM 199 CG LYS A 12 -0.947 7.621 2.407 1.00 0.00 C ATOM 200 CD LYS A 12 0.036 8.761 2.710 1.00 0.00 C ATOM 201 CE LYS A 12 0.379 8.780 4.209 1.00 0.00 C ATOM 202 NZ LYS A 12 0.468 10.192 4.677 1.00 0.00 N ATOM 0 H LYS A 12 -1.443 4.984 0.865 1.00 0.00 H new ATOM 0 HA LYS A 12 0.826 6.709 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.983 5.516 2.913 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.484 6.338 3.405 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.311 7.706 1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.815 7.695 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.945 8.633 2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.401 9.716 2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.384 8.245 4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.325 8.267 4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.700 10.208 5.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.211 10.688 4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.444 10.667 4.523 1.00 0.00 H new ATOM 216 N ILE A 13 1.217 3.634 1.963 1.00 0.00 N ATOM 217 CA ILE A 13 2.204 2.625 2.274 1.00 0.00 C ATOM 218 C ILE A 13 2.976 2.245 1.017 1.00 0.00 C ATOM 219 O ILE A 13 4.196 2.119 1.041 1.00 0.00 O ATOM 220 CB ILE A 13 1.484 1.390 2.830 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.162 1.583 4.321 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.365 0.156 2.659 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.115 2.414 4.475 1.00 0.00 C ATOM 0 H ILE A 13 0.251 3.315 2.035 1.00 0.00 H new ATOM 0 HA ILE A 13 2.906 3.013 3.012 1.00 0.00 H new ATOM 0 HB ILE A 13 0.553 1.254 2.279 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.036 0.614 4.803 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.993 2.081 4.820 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.848 -0.718 3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.576 0.003 1.601 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.301 0.300 3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.337 2.547 5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.027 3.389 4.009 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.945 1.898 3.992 1.00 0.00 H new ATOM 235 N GLY A 14 2.250 2.050 -0.076 1.00 0.00 N ATOM 236 CA GLY A 14 2.876 1.662 -1.330 1.00 0.00 C ATOM 237 C GLY A 14 4.050 2.566 -1.661 1.00 0.00 C ATOM 238 O GLY A 14 5.128 2.090 -2.007 1.00 0.00 O ATOM 0 H GLY A 14 1.236 2.153 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.217 0.629 -1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.142 1.706 -2.135 1.00 0.00 H new ATOM 242 N LYS A 15 3.845 3.868 -1.550 1.00 0.00 N ATOM 243 CA LYS A 15 4.914 4.813 -1.841 1.00 0.00 C ATOM 244 C LYS A 15 5.995 4.733 -0.769 1.00 0.00 C ATOM 245 O LYS A 15 7.189 4.756 -1.073 1.00 0.00 O ATOM 246 CB LYS A 15 4.347 6.238 -1.915 1.00 0.00 C ATOM 247 CG LYS A 15 4.055 6.610 -3.373 1.00 0.00 C ATOM 248 CD LYS A 15 2.982 5.675 -3.936 1.00 0.00 C ATOM 249 CE LYS A 15 2.524 6.186 -5.302 1.00 0.00 C ATOM 250 NZ LYS A 15 1.924 7.541 -5.150 1.00 0.00 N ATOM 0 H LYS A 15 2.962 4.292 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 15 5.358 4.558 -2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.434 6.306 -1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.058 6.944 -1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.719 7.645 -3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.966 6.535 -3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.378 4.664 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.134 5.624 -3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.369 6.226 -5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.795 5.500 -5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.058 7.603 -5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.691 7.707 -4.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.604 8.260 -5.471 1.00 0.00 H new ATOM 264 N GLU A 16 5.573 4.632 0.484 1.00 0.00 N ATOM 265 CA GLU A 16 6.523 4.545 1.582 1.00 0.00 C ATOM 266 C GLU A 16 7.236 3.201 1.564 1.00 0.00 C ATOM 267 O GLU A 16 8.460 3.150 1.591 1.00 0.00 O ATOM 268 CB GLU A 16 5.797 4.728 2.921 1.00 0.00 C ATOM 269 CG GLU A 16 5.765 6.213 3.294 1.00 0.00 C ATOM 270 CD GLU A 16 5.057 6.398 4.632 1.00 0.00 C ATOM 271 OE1 GLU A 16 3.837 6.422 4.635 1.00 0.00 O ATOM 272 OE2 GLU A 16 5.744 6.510 5.633 1.00 0.00 O ATOM 0 H GLU A 16 4.592 4.609 0.762 1.00 0.00 H new ATOM 0 HA GLU A 16 7.263 5.337 1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.781 4.339 2.851 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.303 4.158 3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.781 6.604 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.250 6.780 2.519 1.00 0.00 H new ATOM 279 N PHE A 17 6.475 2.116 1.510 1.00 0.00 N ATOM 280 CA PHE A 17 7.082 0.794 1.495 1.00 0.00 C ATOM 281 C PHE A 17 7.902 0.591 0.224 1.00 0.00 C ATOM 282 O PHE A 17 8.788 -0.260 0.186 1.00 0.00 O ATOM 283 CB PHE A 17 5.993 -0.274 1.660 1.00 0.00 C ATOM 284 CG PHE A 17 6.058 -1.316 0.568 1.00 0.00 C ATOM 285 CD1 PHE A 17 5.691 -0.984 -0.738 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.465 -2.620 0.872 1.00 0.00 C ATOM 287 CE1 PHE A 17 5.731 -1.955 -1.744 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.504 -3.591 -0.132 1.00 0.00 C ATOM 289 CZ PHE A 17 6.137 -3.260 -1.442 1.00 0.00 C ATOM 0 H PHE A 17 5.456 2.124 1.476 1.00 0.00 H new ATOM 0 HA PHE A 17 7.773 0.701 2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.103 -0.758 2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.013 0.202 1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.376 0.022 -0.971 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.749 -2.876 1.882 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.449 -1.698 -2.754 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.817 -4.598 0.103 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.167 -4.010 -2.218 1.00 0.00 H new ATOM 299 N LYS A 18 7.624 1.388 -0.805 1.00 0.00 N ATOM 300 CA LYS A 18 8.379 1.280 -2.049 1.00 0.00 C ATOM 301 C LYS A 18 9.780 1.867 -1.879 1.00 0.00 C ATOM 302 O LYS A 18 10.725 1.431 -2.536 1.00 0.00 O ATOM 303 CB LYS A 18 7.651 2.016 -3.183 1.00 0.00 C ATOM 304 CG LYS A 18 6.645 1.071 -3.859 1.00 0.00 C ATOM 305 CD LYS A 18 7.344 0.237 -4.943 1.00 0.00 C ATOM 306 CE LYS A 18 7.840 1.144 -6.080 1.00 0.00 C ATOM 307 NZ LYS A 18 7.050 2.407 -6.105 1.00 0.00 N ATOM 0 H LYS A 18 6.896 2.102 -0.804 1.00 0.00 H new ATOM 0 HA LYS A 18 8.463 0.223 -2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.133 2.890 -2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.373 2.378 -3.916 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.198 0.412 -3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.834 1.649 -4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.184 -0.305 -4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.654 -0.509 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.897 1.369 -5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.746 0.628 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.246 2.922 -6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.036 2.183 -6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.316 2.999 -5.292 1.00 0.00 H new ATOM 321 N ARG A 19 9.904 2.877 -1.016 1.00 0.00 N ATOM 322 CA ARG A 19 11.198 3.527 -0.803 1.00 0.00 C ATOM 323 C ARG A 19 11.966 2.917 0.376 1.00 0.00 C ATOM 324 O ARG A 19 13.173 3.127 0.499 1.00 0.00 O ATOM 325 CB ARG A 19 10.999 5.039 -0.594 1.00 0.00 C ATOM 326 CG ARG A 19 10.760 5.360 0.885 1.00 0.00 C ATOM 327 CD ARG A 19 10.386 6.838 1.036 1.00 0.00 C ATOM 328 NE ARG A 19 10.741 7.316 2.367 1.00 0.00 N ATOM 329 CZ ARG A 19 10.813 8.615 2.634 1.00 0.00 C ATOM 330 NH1 ARG A 19 10.559 9.490 1.700 1.00 0.00 N ATOM 331 NH2 ARG A 19 11.138 9.017 3.833 1.00 0.00 N ATOM 0 H ARG A 19 9.137 3.258 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 19 11.801 3.362 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.877 5.578 -0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.152 5.384 -1.187 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.963 4.730 1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.656 5.140 1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.902 7.430 0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.317 6.969 0.868 1.00 0.00 H new ATOM 0 HE ARG A 19 10.937 6.641 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.305 9.177 0.763 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.615 10.487 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.336 8.334 4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.194 10.014 4.039 1.00 0.00 H new ATOM 345 N ILE A 20 11.284 2.163 1.240 1.00 0.00 N ATOM 346 CA ILE A 20 11.967 1.548 2.383 1.00 0.00 C ATOM 347 C ILE A 20 12.563 0.203 1.980 1.00 0.00 C ATOM 348 O ILE A 20 13.717 -0.095 2.286 1.00 0.00 O ATOM 349 CB ILE A 20 11.009 1.363 3.580 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.293 0.004 3.496 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.961 2.483 3.596 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.214 -0.077 4.582 1.00 0.00 C ATOM 0 H ILE A 20 10.285 1.966 1.176 1.00 0.00 H new ATOM 0 HA ILE A 20 12.768 2.219 2.692 1.00 0.00 H new ATOM 0 HB ILE A 20 11.599 1.400 4.496 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.842 -0.121 2.511 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.012 -0.806 3.622 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.291 2.342 4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.461 3.448 3.684 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.386 2.456 2.671 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.708 -1.040 4.521 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.677 0.028 5.563 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.489 0.724 4.435 1.00 0.00 H new ATOM 364 N VAL A 21 11.760 -0.605 1.299 1.00 0.00 N ATOM 365 CA VAL A 21 12.207 -1.926 0.862 1.00 0.00 C ATOM 366 C VAL A 21 12.758 -1.877 -0.564 1.00 0.00 C ATOM 367 O VAL A 21 12.448 -2.735 -1.390 1.00 0.00 O ATOM 368 CB VAL A 21 11.040 -2.922 0.943 1.00 0.00 C ATOM 369 CG1 VAL A 21 10.096 -2.743 -0.260 1.00 0.00 C ATOM 370 CG2 VAL A 21 11.592 -4.352 0.953 1.00 0.00 C ATOM 0 H VAL A 21 10.802 -0.373 1.038 1.00 0.00 H new ATOM 0 HA VAL A 21 13.010 -2.253 1.523 1.00 0.00 H new ATOM 0 HB VAL A 21 10.479 -2.736 1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.275 -3.456 -0.187 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.697 -1.729 -0.261 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.647 -2.917 -1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.766 -5.061 1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.159 -4.529 0.039 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.244 -4.484 1.816 1.00 0.00 H new ATOM 380 N GLN A 22 13.578 -0.871 -0.848 1.00 0.00 N ATOM 381 CA GLN A 22 14.162 -0.734 -2.178 1.00 0.00 C ATOM 382 C GLN A 22 15.055 -1.931 -2.493 1.00 0.00 C ATOM 383 O GLN A 22 16.280 -1.842 -2.414 1.00 0.00 O ATOM 384 CB GLN A 22 14.984 0.555 -2.264 1.00 0.00 C ATOM 385 CG GLN A 22 14.043 1.759 -2.347 1.00 0.00 C ATOM 386 CD GLN A 22 14.846 3.035 -2.570 1.00 0.00 C ATOM 387 OE1 GLN A 22 15.909 3.214 -1.975 1.00 0.00 O ATOM 388 NE2 GLN A 22 14.399 3.940 -3.397 1.00 0.00 N ATOM 0 H GLN A 22 13.851 -0.146 -0.184 1.00 0.00 H new ATOM 0 HA GLN A 22 13.352 -0.693 -2.906 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.630 0.645 -1.391 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.633 0.527 -3.139 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.332 1.620 -3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.462 1.841 -1.428 1.00 0.00 H new ATOM 0 HE21 GLN A 22 13.518 3.790 -3.889 1.00 0.00 H new ATOM 0 HE22 GLN A 22 14.930 4.797 -3.551 1.00 0.00 H new ATOM 397 N ARG A 23 14.432 -3.051 -2.846 1.00 0.00 N ATOM 398 CA ARG A 23 15.180 -4.261 -3.167 1.00 0.00 C ATOM 399 C ARG A 23 16.192 -4.570 -2.067 1.00 0.00 C ATOM 400 O ARG A 23 17.107 -5.333 -2.330 1.00 0.00 O ATOM 401 CB ARG A 23 15.912 -4.087 -4.501 1.00 0.00 C ATOM 402 CG ARG A 23 14.907 -4.160 -5.656 1.00 0.00 C ATOM 403 CD ARG A 23 15.658 -4.231 -6.993 1.00 0.00 C ATOM 404 NE ARG A 23 15.026 -3.366 -7.990 1.00 0.00 N ATOM 405 CZ ARG A 23 13.704 -3.304 -8.137 1.00 0.00 C ATOM 406 NH1 ARG A 23 12.923 -4.083 -7.439 1.00 0.00 N ATOM 407 NH2 ARG A 23 13.186 -2.478 -9.004 1.00 0.00 N ATOM 408 OXT ARG A 23 16.036 -4.040 -0.980 1.00 0.00 O ATOM 0 H ARG A 23 13.419 -3.146 -2.917 1.00 0.00 H new ATOM 0 HA ARG A 23 14.477 -5.090 -3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.432 -3.129 -4.519 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.669 -4.863 -4.615 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.268 -5.036 -5.540 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.256 -3.286 -5.640 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.696 -3.930 -6.849 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.672 -5.260 -7.354 1.00 0.00 H new ATOM 0 HE ARG A 23 15.617 -2.792 -8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.324 -4.745 -6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.911 -4.029 -7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.793 -1.882 -9.567 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.174 -2.428 -9.119 1.00 0.00 H new TER 422 ARG A 23