USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 Set 1.1: A 8 LYS NZ :NH3+ 166:sc= -3.41 (180deg=-3.41!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 154:sc= -1.14 (180deg=-0.744) USER MOD Single : A 9 SER OG : rot -175:sc= 0.141! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0909) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.243 -0.967 4.119 1.00 0.00 N ATOM 23 CA LEU A 2 -12.795 -1.001 4.286 1.00 0.00 C ATOM 24 C LEU A 2 -12.090 -0.782 2.960 1.00 0.00 C ATOM 25 O LEU A 2 -11.141 -0.013 2.863 1.00 0.00 O ATOM 26 CB LEU A 2 -12.359 -2.341 4.846 1.00 0.00 C ATOM 27 CG LEU A 2 -10.872 -2.248 5.179 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.666 -1.569 6.536 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.270 -3.636 5.230 1.00 0.00 C ATOM 0 HA LEU A 2 -12.526 -0.202 4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.935 -2.588 5.738 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.539 -3.135 4.121 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.384 -1.658 4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.600 -1.512 6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.085 -0.563 6.507 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.166 -2.148 7.312 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.209 -3.564 5.468 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.775 -4.224 5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.392 -4.122 4.262 1.00 0.00 H new ATOM 41 N GLY A 3 -12.546 -1.490 1.951 1.00 0.00 N ATOM 42 CA GLY A 3 -11.942 -1.397 0.623 1.00 0.00 C ATOM 43 C GLY A 3 -11.455 0.024 0.344 1.00 0.00 C ATOM 44 O GLY A 3 -10.423 0.218 -0.298 1.00 0.00 O ATOM 0 H GLY A 3 -13.331 -2.138 2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.106 -2.093 0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.670 -1.691 -0.133 1.00 0.00 H new ATOM 48 N ASP A 4 -12.186 1.014 0.847 1.00 0.00 N ATOM 49 CA ASP A 4 -11.792 2.407 0.658 1.00 0.00 C ATOM 50 C ASP A 4 -10.536 2.702 1.476 1.00 0.00 C ATOM 51 O ASP A 4 -9.661 3.455 1.048 1.00 0.00 O ATOM 52 CB ASP A 4 -12.923 3.339 1.095 1.00 0.00 C ATOM 53 CG ASP A 4 -14.094 3.232 0.124 1.00 0.00 C ATOM 54 OD1 ASP A 4 -14.898 2.330 0.293 1.00 0.00 O ATOM 55 OD2 ASP A 4 -14.169 4.054 -0.775 1.00 0.00 O ATOM 0 H ASP A 4 -13.044 0.881 1.382 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.584 2.576 -0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.250 3.079 2.102 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.564 4.367 1.132 1.00 0.00 H new ATOM 60 N PHE A 5 -10.457 2.087 2.653 1.00 0.00 N ATOM 61 CA PHE A 5 -9.309 2.261 3.539 1.00 0.00 C ATOM 62 C PHE A 5 -8.033 1.808 2.841 1.00 0.00 C ATOM 63 O PHE A 5 -7.037 2.530 2.807 1.00 0.00 O ATOM 64 CB PHE A 5 -9.528 1.440 4.826 1.00 0.00 C ATOM 65 CG PHE A 5 -8.228 0.831 5.310 1.00 0.00 C ATOM 66 CD1 PHE A 5 -7.778 -0.390 4.785 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.477 1.488 6.289 1.00 0.00 C ATOM 68 CE1 PHE A 5 -6.576 -0.946 5.242 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.276 0.932 6.744 1.00 0.00 C ATOM 70 CZ PHE A 5 -5.826 -0.285 6.221 1.00 0.00 C ATOM 0 H PHE A 5 -11.176 1.462 3.016 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.209 3.316 3.795 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.945 2.080 5.603 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.256 0.651 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.357 -0.900 4.030 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.824 2.427 6.695 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.228 -1.885 4.838 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.697 1.443 7.499 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.900 -0.714 6.573 1.00 0.00 H new ATOM 80 N PHE A 6 -8.075 0.601 2.297 1.00 0.00 N ATOM 81 CA PHE A 6 -6.921 0.040 1.609 1.00 0.00 C ATOM 82 C PHE A 6 -6.448 0.963 0.492 1.00 0.00 C ATOM 83 O PHE A 6 -5.262 1.267 0.396 1.00 0.00 O ATOM 84 CB PHE A 6 -7.278 -1.339 1.039 1.00 0.00 C ATOM 85 CG PHE A 6 -6.854 -2.410 2.016 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.498 -2.579 2.322 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.814 -3.228 2.622 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.102 -3.565 3.233 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.418 -4.216 3.531 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.064 -4.384 3.836 1.00 0.00 C ATOM 0 H PHE A 6 -8.893 -0.008 2.318 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.108 -0.065 2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.351 -1.402 0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.781 -1.488 0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.757 -1.948 1.854 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.860 -3.097 2.388 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.056 -3.694 3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.159 -4.849 3.997 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.760 -5.147 4.538 1.00 0.00 H new ATOM 100 N ARG A 7 -7.373 1.410 -0.349 1.00 0.00 N ATOM 101 CA ARG A 7 -7.007 2.296 -1.447 1.00 0.00 C ATOM 102 C ARG A 7 -6.183 3.466 -0.922 1.00 0.00 C ATOM 103 O ARG A 7 -5.154 3.824 -1.498 1.00 0.00 O ATOM 104 CB ARG A 7 -8.265 2.822 -2.142 1.00 0.00 C ATOM 105 CG ARG A 7 -8.924 1.691 -2.934 1.00 0.00 C ATOM 106 CD ARG A 7 -10.065 2.258 -3.785 1.00 0.00 C ATOM 107 NE ARG A 7 -10.741 3.335 -3.071 1.00 0.00 N ATOM 108 CZ ARG A 7 -11.551 4.177 -3.706 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.758 4.042 -4.987 1.00 0.00 N ATOM 110 NH2 ARG A 7 -12.141 5.137 -3.047 1.00 0.00 N ATOM 0 H ARG A 7 -8.365 1.179 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.412 1.733 -2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.963 3.217 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.007 3.645 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.188 1.204 -3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.307 0.931 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.672 2.630 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.777 1.468 -4.024 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.590 3.444 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.299 3.291 -5.501 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.379 4.688 -5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.981 5.241 -2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.762 5.783 -3.534 1.00 0.00 H new ATOM 124 N LYS A 8 -6.636 4.051 0.180 1.00 0.00 N ATOM 125 CA LYS A 8 -5.928 5.173 0.782 1.00 0.00 C ATOM 126 C LYS A 8 -4.631 4.694 1.424 1.00 0.00 C ATOM 127 O LYS A 8 -3.609 5.380 1.370 1.00 0.00 O ATOM 128 CB LYS A 8 -6.814 5.839 1.838 1.00 0.00 C ATOM 129 CG LYS A 8 -6.019 6.919 2.577 1.00 0.00 C ATOM 130 CD LYS A 8 -6.969 7.741 3.452 1.00 0.00 C ATOM 131 CE LYS A 8 -6.162 8.524 4.492 1.00 0.00 C ATOM 132 NZ LYS A 8 -4.856 8.933 3.901 1.00 0.00 N ATOM 0 H LYS A 8 -7.484 3.770 0.672 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.689 5.898 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.691 6.280 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.176 5.093 2.545 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.246 6.460 3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.513 7.567 1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.547 8.428 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.682 7.083 3.950 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.719 9.404 4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.997 7.910 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.412 9.654 4.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.231 8.105 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.013 9.326 2.951 1.00 0.00 H new ATOM 146 N SER A 9 -4.677 3.513 2.032 1.00 0.00 N ATOM 147 CA SER A 9 -3.498 2.954 2.683 1.00 0.00 C ATOM 148 C SER A 9 -2.492 2.459 1.645 1.00 0.00 C ATOM 149 O SER A 9 -1.314 2.812 1.694 1.00 0.00 O ATOM 150 CB SER A 9 -3.910 1.798 3.597 1.00 0.00 C ATOM 151 OG SER A 9 -5.161 2.101 4.200 1.00 0.00 O ATOM 0 H SER A 9 -5.511 2.929 2.087 1.00 0.00 H new ATOM 0 HA SER A 9 -3.026 3.737 3.277 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.984 0.874 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.152 1.638 4.364 1.00 0.00 H new ATOM 0 HG SER A 9 -5.393 1.399 4.843 1.00 0.00 H new ATOM 157 N LYS A 10 -2.960 1.646 0.704 1.00 0.00 N ATOM 158 CA LYS A 10 -2.083 1.118 -0.334 1.00 0.00 C ATOM 159 C LYS A 10 -1.313 2.257 -0.997 1.00 0.00 C ATOM 160 O LYS A 10 -0.128 2.120 -1.301 1.00 0.00 O ATOM 161 CB LYS A 10 -2.906 0.353 -1.384 1.00 0.00 C ATOM 162 CG LYS A 10 -2.844 -1.154 -1.098 1.00 0.00 C ATOM 163 CD LYS A 10 -4.038 -1.858 -1.757 1.00 0.00 C ATOM 164 CE LYS A 10 -3.669 -3.307 -2.084 1.00 0.00 C ATOM 165 NZ LYS A 10 -4.907 -4.081 -2.381 1.00 0.00 N ATOM 0 H LYS A 10 -3.931 1.341 0.638 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.371 0.430 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.941 0.693 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.520 0.559 -2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.910 -1.568 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.855 -1.330 -0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.900 -1.834 -1.090 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.325 -1.332 -2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.995 -3.337 -2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.139 -3.757 -1.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.656 -5.066 -2.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.535 -4.062 -1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.395 -3.656 -3.195 1.00 0.00 H new ATOM 179 N GLU A 11 -1.987 3.383 -1.208 1.00 0.00 N ATOM 180 CA GLU A 11 -1.341 4.536 -1.822 1.00 0.00 C ATOM 181 C GLU A 11 -0.227 5.050 -0.915 1.00 0.00 C ATOM 182 O GLU A 11 0.910 5.236 -1.351 1.00 0.00 O ATOM 183 CB GLU A 11 -2.367 5.645 -2.066 1.00 0.00 C ATOM 184 CG GLU A 11 -3.163 5.339 -3.336 1.00 0.00 C ATOM 185 CD GLU A 11 -4.252 6.387 -3.535 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.901 6.732 -2.562 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.421 6.830 -4.659 1.00 0.00 O ATOM 0 H GLU A 11 -2.968 3.521 -0.966 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.913 4.234 -2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.041 5.725 -1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.862 6.606 -2.164 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.497 5.327 -4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.610 4.347 -3.265 1.00 0.00 H new ATOM 194 N LYS A 12 -0.563 5.268 0.354 1.00 0.00 N ATOM 195 CA LYS A 12 0.417 5.751 1.320 1.00 0.00 C ATOM 196 C LYS A 12 1.541 4.733 1.486 1.00 0.00 C ATOM 197 O LYS A 12 2.720 5.084 1.442 1.00 0.00 O ATOM 198 CB LYS A 12 -0.258 5.999 2.674 1.00 0.00 C ATOM 199 CG LYS A 12 -0.992 7.342 2.644 1.00 0.00 C ATOM 200 CD LYS A 12 -1.631 7.607 4.011 1.00 0.00 C ATOM 201 CE LYS A 12 -1.921 9.103 4.160 1.00 0.00 C ATOM 202 NZ LYS A 12 -2.392 9.650 2.857 1.00 0.00 N ATOM 0 H LYS A 12 -1.498 5.119 0.734 1.00 0.00 H new ATOM 0 HA LYS A 12 0.837 6.687 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.960 5.195 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.488 5.998 3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.296 8.143 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.758 7.332 1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.554 7.036 4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.964 7.274 4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.677 9.263 4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.022 9.628 4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.986 10.487 3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.572 9.919 2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.947 8.927 2.357 1.00 0.00 H new ATOM 216 N ILE A 13 1.168 3.469 1.669 1.00 0.00 N ATOM 217 CA ILE A 13 2.142 2.414 1.830 1.00 0.00 C ATOM 218 C ILE A 13 2.895 2.203 0.521 1.00 0.00 C ATOM 219 O ILE A 13 4.093 1.942 0.523 1.00 0.00 O ATOM 220 CB ILE A 13 1.417 1.122 2.233 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.103 1.133 3.738 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.295 -0.084 1.916 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.171 1.936 4.004 1.00 0.00 C ATOM 0 H ILE A 13 0.197 3.159 1.708 1.00 0.00 H new ATOM 0 HA ILE A 13 2.857 2.688 2.606 1.00 0.00 H new ATOM 0 HB ILE A 13 0.485 1.058 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.980 0.112 4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.938 1.568 4.288 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.776 -0.998 2.204 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.507 -0.109 0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.231 -0.009 2.470 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.384 1.937 5.073 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.033 2.961 3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.005 1.483 3.468 1.00 0.00 H new ATOM 235 N GLY A 14 2.185 2.317 -0.594 1.00 0.00 N ATOM 236 CA GLY A 14 2.805 2.126 -1.899 1.00 0.00 C ATOM 237 C GLY A 14 4.078 2.948 -2.018 1.00 0.00 C ATOM 238 O GLY A 14 5.121 2.436 -2.425 1.00 0.00 O ATOM 0 H GLY A 14 1.190 2.538 -0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.033 1.071 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.106 2.414 -2.684 1.00 0.00 H new ATOM 242 N LYS A 15 3.996 4.220 -1.653 1.00 0.00 N ATOM 243 CA LYS A 15 5.163 5.086 -1.718 1.00 0.00 C ATOM 244 C LYS A 15 6.179 4.665 -0.665 1.00 0.00 C ATOM 245 O LYS A 15 7.321 4.342 -0.987 1.00 0.00 O ATOM 246 CB LYS A 15 4.746 6.547 -1.493 1.00 0.00 C ATOM 247 CG LYS A 15 4.515 7.239 -2.840 1.00 0.00 C ATOM 248 CD LYS A 15 3.362 6.555 -3.578 1.00 0.00 C ATOM 249 CE LYS A 15 3.098 7.282 -4.896 1.00 0.00 C ATOM 250 NZ LYS A 15 2.132 6.496 -5.714 1.00 0.00 N ATOM 0 H LYS A 15 3.146 4.670 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 15 5.617 4.997 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.836 6.586 -0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.519 7.072 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.286 8.293 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.422 7.196 -3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.607 5.510 -3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.464 6.563 -2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.699 8.278 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.031 7.414 -5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.953 6.991 -6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.529 5.555 -5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.239 6.392 -5.192 1.00 0.00 H new ATOM 264 N GLU A 16 5.751 4.654 0.592 1.00 0.00 N ATOM 265 CA GLU A 16 6.632 4.254 1.680 1.00 0.00 C ATOM 266 C GLU A 16 7.173 2.855 1.419 1.00 0.00 C ATOM 267 O GLU A 16 8.360 2.592 1.607 1.00 0.00 O ATOM 268 CB GLU A 16 5.869 4.272 3.007 1.00 0.00 C ATOM 269 CG GLU A 16 5.598 5.719 3.422 1.00 0.00 C ATOM 270 CD GLU A 16 4.831 5.748 4.740 1.00 0.00 C ATOM 271 OE1 GLU A 16 4.237 4.739 5.079 1.00 0.00 O ATOM 272 OE2 GLU A 16 4.849 6.780 5.391 1.00 0.00 O ATOM 0 H GLU A 16 4.808 4.915 0.880 1.00 0.00 H new ATOM 0 HA GLU A 16 7.463 4.957 1.738 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.929 3.730 2.905 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.448 3.764 3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.539 6.258 3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.025 6.227 2.647 1.00 0.00 H new ATOM 279 N PHE A 17 6.293 1.960 0.980 1.00 0.00 N ATOM 280 CA PHE A 17 6.691 0.590 0.692 1.00 0.00 C ATOM 281 C PHE A 17 7.905 0.560 -0.225 1.00 0.00 C ATOM 282 O PHE A 17 8.807 -0.252 -0.042 1.00 0.00 O ATOM 283 CB PHE A 17 5.541 -0.155 0.020 1.00 0.00 C ATOM 284 CG PHE A 17 5.942 -1.580 -0.247 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.047 -2.478 0.818 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.197 -2.007 -1.554 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.408 -3.807 0.581 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.556 -3.338 -1.795 1.00 0.00 C ATOM 289 CZ PHE A 17 6.663 -4.240 -0.727 1.00 0.00 C ATOM 0 H PHE A 17 5.306 2.159 0.817 1.00 0.00 H new ATOM 0 HA PHE A 17 6.947 0.106 1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.658 -0.130 0.658 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.273 0.338 -0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.849 -2.145 1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.117 -1.311 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.490 -4.500 1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.751 -3.670 -2.804 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.942 -5.267 -0.912 1.00 0.00 H new ATOM 299 N LYS A 18 7.914 1.436 -1.223 1.00 0.00 N ATOM 300 CA LYS A 18 9.017 1.478 -2.176 1.00 0.00 C ATOM 301 C LYS A 18 10.323 1.920 -1.514 1.00 0.00 C ATOM 302 O LYS A 18 11.386 1.369 -1.799 1.00 0.00 O ATOM 303 CB LYS A 18 8.667 2.429 -3.327 1.00 0.00 C ATOM 304 CG LYS A 18 9.220 1.879 -4.648 1.00 0.00 C ATOM 305 CD LYS A 18 8.220 0.892 -5.257 1.00 0.00 C ATOM 306 CE LYS A 18 8.774 0.356 -6.578 1.00 0.00 C ATOM 307 NZ LYS A 18 9.860 -0.626 -6.299 1.00 0.00 N ATOM 0 H LYS A 18 7.177 2.121 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 18 9.167 0.469 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.586 2.546 -3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.083 3.417 -3.132 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.407 2.697 -5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.175 1.383 -4.475 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.038 0.069 -4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.262 1.385 -5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.979 -0.119 -7.152 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.158 1.177 -7.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.109 -1.127 -7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.696 -0.125 -5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.533 -1.312 -5.589 1.00 0.00 H new ATOM 321 N ARG A 19 10.245 2.920 -0.641 1.00 0.00 N ATOM 322 CA ARG A 19 11.444 3.420 0.034 1.00 0.00 C ATOM 323 C ARG A 19 11.720 2.639 1.316 1.00 0.00 C ATOM 324 O ARG A 19 12.843 2.191 1.550 1.00 0.00 O ATOM 325 CB ARG A 19 11.298 4.915 0.356 1.00 0.00 C ATOM 326 CG ARG A 19 9.911 5.201 0.934 1.00 0.00 C ATOM 327 CD ARG A 19 9.779 6.696 1.227 1.00 0.00 C ATOM 328 NE ARG A 19 9.681 7.450 -0.017 1.00 0.00 N ATOM 329 CZ ARG A 19 9.229 8.700 -0.031 1.00 0.00 C ATOM 330 NH1 ARG A 19 8.854 9.269 1.081 1.00 0.00 N ATOM 331 NH2 ARG A 19 9.159 9.356 -1.157 1.00 0.00 N ATOM 0 H ARG A 19 9.380 3.396 -0.385 1.00 0.00 H new ATOM 0 HA ARG A 19 12.287 3.282 -0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 19 12.066 5.217 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.452 5.505 -0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.140 4.888 0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.760 4.626 1.848 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.896 6.877 1.840 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.640 7.038 1.801 1.00 0.00 H new ATOM 0 HE ARG A 19 9.964 7.010 -0.893 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.908 8.755 1.960 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.507 10.228 1.071 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.451 8.910 -2.026 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.812 10.315 -1.168 1.00 0.00 H new ATOM 345 N ILE A 20 10.697 2.483 2.148 1.00 0.00 N ATOM 346 CA ILE A 20 10.847 1.763 3.401 1.00 0.00 C ATOM 347 C ILE A 20 11.408 0.359 3.168 1.00 0.00 C ATOM 348 O ILE A 20 12.192 -0.145 3.972 1.00 0.00 O ATOM 349 CB ILE A 20 9.484 1.683 4.103 1.00 0.00 C ATOM 350 CG1 ILE A 20 9.692 1.651 5.613 1.00 0.00 C ATOM 351 CG2 ILE A 20 8.731 0.425 3.661 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.336 1.600 6.317 1.00 0.00 C ATOM 0 H ILE A 20 9.759 2.845 1.976 1.00 0.00 H new ATOM 0 HA ILE A 20 11.554 2.300 4.033 1.00 0.00 H new ATOM 0 HB ILE A 20 8.894 2.559 3.832 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.289 0.782 5.890 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.246 2.534 5.933 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.766 0.382 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.574 0.455 2.583 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.316 -0.458 3.918 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.487 1.577 7.396 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.754 2.482 6.051 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.798 0.704 6.007 1.00 0.00 H new ATOM 364 N VAL A 21 10.998 -0.267 2.069 1.00 0.00 N ATOM 365 CA VAL A 21 11.462 -1.614 1.749 1.00 0.00 C ATOM 366 C VAL A 21 12.741 -1.558 0.923 1.00 0.00 C ATOM 367 O VAL A 21 13.082 -2.510 0.224 1.00 0.00 O ATOM 368 CB VAL A 21 10.360 -2.378 0.992 1.00 0.00 C ATOM 369 CG1 VAL A 21 10.475 -2.130 -0.520 1.00 0.00 C ATOM 370 CG2 VAL A 21 10.491 -3.879 1.271 1.00 0.00 C ATOM 0 H VAL A 21 10.351 0.132 1.389 1.00 0.00 H new ATOM 0 HA VAL A 21 11.683 -2.142 2.677 1.00 0.00 H new ATOM 0 HB VAL A 21 9.389 -2.021 1.336 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.688 -2.678 -1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.370 -1.064 -0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.448 -2.472 -0.872 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.710 -4.418 0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.468 -4.227 0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.388 -4.061 2.341 1.00 0.00 H new