USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -55:sc= 0.272 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 28 SER OG : rot -76:sc= 0.746 USER MOD ----------------------------------------------------------------- ATOM 55 N ARG A 4 -7.352 8.503 -15.453 1.00 0.00 N ATOM 56 CA ARG A 4 -7.924 7.226 -15.884 1.00 0.00 C ATOM 57 C ARG A 4 -7.830 6.220 -14.757 1.00 0.00 C ATOM 58 O ARG A 4 -6.988 6.419 -13.896 1.00 0.00 O ATOM 59 CB ARG A 4 -7.141 6.748 -17.139 1.00 0.00 C ATOM 60 CG ARG A 4 -7.961 5.826 -18.083 1.00 0.00 C ATOM 61 CD ARG A 4 -7.141 5.436 -19.344 1.00 0.00 C ATOM 62 NE ARG A 4 -7.950 4.703 -20.322 1.00 0.00 N ATOM 63 CZ ARG A 4 -7.464 4.201 -21.438 1.00 0.00 C ATOM 64 NH1 ARG A 4 -6.203 4.326 -21.786 1.00 0.00 N ATOM 65 NH2 ARG A 4 -8.272 3.548 -22.243 1.00 0.00 N ATOM 0 HA ARG A 4 -8.978 7.336 -16.139 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.807 7.621 -17.700 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.246 6.216 -16.815 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.258 4.925 -17.547 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.877 6.334 -18.385 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.740 6.337 -19.808 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.289 4.824 -19.047 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.943 4.575 -20.128 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.554 4.830 -21.181 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.873 3.919 -22.661 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.256 3.438 -21.998 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.915 3.152 -23.112 1.00 0.00 H new ATOM 79 N GLY A 5 -8.664 5.155 -14.729 1.00 0.00 N ATOM 80 CA GLY A 5 -8.606 4.208 -13.617 1.00 0.00 C ATOM 81 C GLY A 5 -7.205 3.719 -13.345 1.00 0.00 C ATOM 82 O GLY A 5 -6.817 3.659 -12.187 1.00 0.00 O ATOM 0 H GLY A 5 -9.360 4.943 -15.444 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.002 4.683 -12.719 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.248 3.355 -13.837 1.00 0.00 H new ATOM 86 N ARG A 6 -6.429 3.352 -14.390 1.00 0.00 N ATOM 87 CA ARG A 6 -5.082 2.834 -14.146 1.00 0.00 C ATOM 88 C ARG A 6 -4.226 3.939 -13.570 1.00 0.00 C ATOM 89 O ARG A 6 -3.643 3.748 -12.514 1.00 0.00 O ATOM 90 CB ARG A 6 -4.405 2.253 -15.421 1.00 0.00 C ATOM 91 CG ARG A 6 -4.843 0.790 -15.738 1.00 0.00 C ATOM 92 CD ARG A 6 -6.377 0.588 -15.886 1.00 0.00 C ATOM 93 NE ARG A 6 -6.944 1.313 -17.026 1.00 0.00 N ATOM 94 CZ ARG A 6 -8.232 1.342 -17.301 1.00 0.00 C ATOM 95 NH1 ARG A 6 -9.135 0.723 -16.576 1.00 0.00 N ATOM 96 NH2 ARG A 6 -8.634 2.018 -18.352 1.00 0.00 N ATOM 0 H ARG A 6 -6.706 3.405 -15.370 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.176 2.007 -13.442 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.644 2.889 -16.273 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.323 2.282 -15.295 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.358 0.472 -16.661 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.479 0.137 -14.945 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.588 -0.475 -15.998 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.871 0.917 -14.972 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.308 1.822 -17.639 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.851 0.187 -15.756 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.121 0.778 -16.833 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.954 2.506 -18.935 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.626 2.055 -18.585 1.00 0.00 H new ATOM 110 N PHE A 7 -4.135 5.104 -14.250 1.00 0.00 N ATOM 111 CA PHE A 7 -3.271 6.173 -13.750 1.00 0.00 C ATOM 112 C PHE A 7 -3.798 6.806 -12.481 1.00 0.00 C ATOM 113 O PHE A 7 -3.047 7.551 -11.873 1.00 0.00 O ATOM 114 CB PHE A 7 -3.037 7.270 -14.820 1.00 0.00 C ATOM 115 CG PHE A 7 -2.534 6.674 -16.143 1.00 0.00 C ATOM 116 CD1 PHE A 7 -1.336 5.952 -16.184 1.00 0.00 C ATOM 117 CD2 PHE A 7 -3.267 6.844 -17.324 1.00 0.00 C ATOM 118 CE1 PHE A 7 -0.929 5.322 -17.363 1.00 0.00 C ATOM 119 CE2 PHE A 7 -2.870 6.206 -18.503 1.00 0.00 C ATOM 120 CZ PHE A 7 -1.703 5.438 -18.521 1.00 0.00 C ATOM 0 H PHE A 7 -4.633 5.315 -15.115 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.319 5.696 -13.517 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.966 7.812 -14.995 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.312 7.993 -14.447 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.722 5.881 -15.298 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.145 7.472 -17.324 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.016 4.745 -17.379 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.465 6.307 -19.399 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.400 4.935 -19.427 1.00 0.00 H new ATOM 130 N GLY A 8 -5.050 6.545 -12.042 1.00 0.00 N ATOM 131 CA GLY A 8 -5.487 7.052 -10.744 1.00 0.00 C ATOM 132 C GLY A 8 -4.849 6.288 -9.603 1.00 0.00 C ATOM 133 O GLY A 8 -4.802 6.826 -8.508 1.00 0.00 O ATOM 0 H GLY A 8 -5.747 6.004 -12.555 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.233 8.109 -10.662 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.572 6.978 -10.670 1.00 0.00 H new ATOM 137 N ARG A 9 -4.368 5.038 -9.812 1.00 0.00 N ATOM 138 CA ARG A 9 -3.795 4.271 -8.705 1.00 0.00 C ATOM 139 C ARG A 9 -2.469 4.905 -8.334 1.00 0.00 C ATOM 140 O ARG A 9 -2.310 5.347 -7.207 1.00 0.00 O ATOM 141 CB ARG A 9 -3.619 2.771 -9.087 1.00 0.00 C ATOM 142 CG ARG A 9 -4.971 2.068 -9.409 1.00 0.00 C ATOM 143 CD ARG A 9 -4.762 0.809 -10.298 1.00 0.00 C ATOM 144 NE ARG A 9 -6.013 0.104 -10.580 1.00 0.00 N ATOM 145 CZ ARG A 9 -6.088 -0.956 -11.358 1.00 0.00 C ATOM 146 NH1 ARG A 9 -5.039 -1.484 -11.950 1.00 0.00 N ATOM 147 NH2 ARG A 9 -7.261 -1.516 -11.554 1.00 0.00 N ATOM 0 H ARG A 9 -4.369 4.560 -10.713 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.469 4.294 -7.849 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.960 2.696 -9.952 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.128 2.247 -8.267 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.463 1.781 -8.480 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.634 2.768 -9.918 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.297 1.106 -11.238 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.070 0.129 -9.801 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.871 0.451 -10.152 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.116 -1.071 -11.815 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.148 -2.306 -12.544 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.092 -1.129 -11.107 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.340 -2.338 -12.153 1.00 0.00 H new ATOM 161 N PHE A 10 -1.518 4.964 -9.295 1.00 0.00 N ATOM 162 CA PHE A 10 -0.243 5.660 -9.102 1.00 0.00 C ATOM 163 C PHE A 10 0.437 5.557 -7.750 1.00 0.00 C ATOM 164 O PHE A 10 1.146 6.493 -7.425 1.00 0.00 O ATOM 165 CB PHE A 10 -0.455 7.142 -9.534 1.00 0.00 C ATOM 166 CG PHE A 10 0.673 7.605 -10.468 1.00 0.00 C ATOM 167 CD1 PHE A 10 0.627 7.258 -11.824 1.00 0.00 C ATOM 168 CD2 PHE A 10 1.747 8.364 -9.987 1.00 0.00 C ATOM 169 CE1 PHE A 10 1.641 7.670 -12.695 1.00 0.00 C ATOM 170 CE2 PHE A 10 2.766 8.766 -10.855 1.00 0.00 C ATOM 171 CZ PHE A 10 2.713 8.423 -12.209 1.00 0.00 C ATOM 0 H PHE A 10 -1.619 4.533 -10.214 1.00 0.00 H new ATOM 0 HA PHE A 10 0.478 5.132 -9.726 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.416 7.245 -10.038 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.488 7.781 -8.652 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.196 6.669 -12.200 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.788 8.639 -8.943 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.595 7.407 -13.741 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.597 9.344 -10.478 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.499 8.739 -12.878 1.00 0.00 H new ATOM 181 N LEU A 11 0.264 4.456 -6.978 1.00 0.00 N ATOM 182 CA LEU A 11 0.928 4.281 -5.675 1.00 0.00 C ATOM 183 C LEU A 11 0.128 3.331 -4.811 1.00 0.00 C ATOM 184 O LEU A 11 0.722 2.507 -4.133 1.00 0.00 O ATOM 185 CB LEU A 11 1.316 5.538 -4.831 1.00 0.00 C ATOM 186 CG LEU A 11 0.126 6.492 -4.494 1.00 0.00 C ATOM 187 CD1 LEU A 11 -0.483 6.177 -3.095 1.00 0.00 C ATOM 188 CD2 LEU A 11 0.582 7.980 -4.513 1.00 0.00 C ATOM 0 H LEU A 11 -0.335 3.674 -7.243 1.00 0.00 H new ATOM 0 HA LEU A 11 1.900 3.889 -5.976 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.772 5.206 -3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.074 6.103 -5.373 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.633 6.329 -5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.308 6.861 -2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.850 5.151 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.283 6.299 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.265 8.623 -4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.369 8.129 -3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.962 8.232 -5.503 1.00 0.00 H new ATOM 200 N ARG A 12 -1.222 3.424 -4.817 1.00 0.00 N ATOM 201 CA ARG A 12 -2.015 2.511 -3.996 1.00 0.00 C ATOM 202 C ARG A 12 -1.829 1.088 -4.468 1.00 0.00 C ATOM 203 O ARG A 12 -1.890 0.204 -3.628 1.00 0.00 O ATOM 204 CB ARG A 12 -3.525 2.883 -4.001 1.00 0.00 C ATOM 205 CG ARG A 12 -3.764 4.217 -3.240 1.00 0.00 C ATOM 206 CD ARG A 12 -5.252 4.657 -3.245 1.00 0.00 C ATOM 207 NE ARG A 12 -5.416 5.799 -2.337 1.00 0.00 N ATOM 208 CZ ARG A 12 -5.087 7.042 -2.632 1.00 0.00 C ATOM 209 NH1 ARG A 12 -4.592 7.411 -3.791 1.00 0.00 N ATOM 210 NH2 ARG A 12 -5.260 7.968 -1.713 1.00 0.00 N ATOM 0 H ARG A 12 -1.759 4.098 -5.362 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.658 2.602 -2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.878 2.976 -5.028 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.103 2.084 -3.536 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.426 4.107 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.157 5.001 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.560 4.931 -4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.890 3.831 -2.930 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.812 5.619 -1.414 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.442 6.719 -4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.358 8.390 -3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.640 7.716 -0.800 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.014 8.937 -1.913 1.00 0.00 H new ATOM 224 N LYS A 13 -1.609 0.841 -5.783 1.00 0.00 N ATOM 225 CA LYS A 13 -1.477 -0.531 -6.277 1.00 0.00 C ATOM 226 C LYS A 13 -0.392 -0.647 -7.333 1.00 0.00 C ATOM 227 O LYS A 13 0.540 -1.409 -7.124 1.00 0.00 O ATOM 228 CB LYS A 13 -2.827 -1.043 -6.852 1.00 0.00 C ATOM 229 CG LYS A 13 -4.031 -0.786 -5.906 1.00 0.00 C ATOM 230 CD LYS A 13 -5.354 -1.308 -6.533 1.00 0.00 C ATOM 231 CE LYS A 13 -6.593 -1.089 -5.618 1.00 0.00 C ATOM 232 NZ LYS A 13 -6.917 0.339 -5.387 1.00 0.00 N ATOM 0 H LYS A 13 -1.522 1.563 -6.498 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.192 -1.151 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.015 -0.556 -7.809 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.749 -2.112 -7.048 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.858 -1.279 -4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.117 0.281 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.520 -0.805 -7.486 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.252 -2.372 -6.748 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.456 -1.581 -6.066 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.414 -1.572 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.751 0.410 -4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.109 0.809 -4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.118 0.801 -6.297 1.00 0.00 H new ATOM 246 N ILE A 14 -0.486 0.075 -8.479 1.00 0.00 N ATOM 247 CA ILE A 14 0.496 -0.114 -9.546 1.00 0.00 C ATOM 248 C ILE A 14 1.881 0.183 -9.009 1.00 0.00 C ATOM 249 O ILE A 14 2.772 -0.611 -9.260 1.00 0.00 O ATOM 250 CB ILE A 14 0.159 0.690 -10.847 1.00 0.00 C ATOM 251 CG1 ILE A 14 0.949 0.156 -12.083 1.00 0.00 C ATOM 252 CG2 ILE A 14 0.394 2.218 -10.676 1.00 0.00 C ATOM 253 CD1 ILE A 14 0.284 -1.085 -12.739 1.00 0.00 C ATOM 0 H ILE A 14 -1.210 0.767 -8.673 1.00 0.00 H new ATOM 0 HA ILE A 14 0.462 -1.157 -9.861 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.905 0.535 -11.029 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.033 0.951 -12.824 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.963 -0.102 -11.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.146 2.731 -11.605 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.239 2.596 -9.873 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.440 2.400 -10.429 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.880 -1.409 -13.592 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.224 -1.893 -12.010 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.720 -0.825 -13.075 1.00 0.00 H new ATOM 265 N ARG A 15 2.057 1.296 -8.254 1.00 0.00 N ATOM 266 CA ARG A 15 3.334 1.612 -7.608 1.00 0.00 C ATOM 267 C ARG A 15 4.539 1.479 -8.521 1.00 0.00 C ATOM 268 O ARG A 15 5.016 2.508 -8.975 1.00 0.00 O ATOM 269 CB ARG A 15 3.384 0.813 -6.278 1.00 0.00 C ATOM 270 CG ARG A 15 4.665 1.053 -5.424 1.00 0.00 C ATOM 271 CD ARG A 15 4.649 2.393 -4.632 1.00 0.00 C ATOM 272 NE ARG A 15 3.681 2.403 -3.532 1.00 0.00 N ATOM 273 CZ ARG A 15 3.506 3.436 -2.733 1.00 0.00 C ATOM 274 NH1 ARG A 15 4.197 4.548 -2.840 1.00 0.00 N ATOM 275 NH2 ARG A 15 2.599 3.355 -1.786 1.00 0.00 N ATOM 0 H ARG A 15 1.323 1.984 -8.084 1.00 0.00 H new ATOM 0 HA ARG A 15 3.393 2.673 -7.367 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.511 1.074 -5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.309 -0.250 -6.505 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.782 0.228 -4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.536 1.039 -6.080 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.645 2.583 -4.232 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.419 3.209 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 15 3.115 1.569 -3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.907 4.639 -3.567 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.024 5.320 -2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.047 2.504 -1.680 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.447 4.143 -1.156 1.00 0.00 H new ATOM 289 N ARG A 16 5.057 0.264 -8.821 1.00 0.00 N ATOM 290 CA ARG A 16 6.168 0.127 -9.764 1.00 0.00 C ATOM 291 C ARG A 16 7.298 1.086 -9.447 1.00 0.00 C ATOM 292 O ARG A 16 7.603 1.936 -10.268 1.00 0.00 O ATOM 293 CB ARG A 16 5.675 0.167 -11.245 1.00 0.00 C ATOM 294 CG ARG A 16 4.845 1.427 -11.627 1.00 0.00 C ATOM 295 CD ARG A 16 4.467 1.467 -13.134 1.00 0.00 C ATOM 296 NE ARG A 16 3.650 2.646 -13.441 1.00 0.00 N ATOM 297 CZ ARG A 16 3.251 2.962 -14.656 1.00 0.00 C ATOM 298 NH1 ARG A 16 3.538 2.233 -15.711 1.00 0.00 N ATOM 299 NH2 ARG A 16 2.536 4.053 -14.825 1.00 0.00 N ATOM 0 H ARG A 16 4.723 -0.615 -8.426 1.00 0.00 H new ATOM 0 HA ARG A 16 6.602 -0.865 -9.639 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.542 0.108 -11.903 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.070 -0.720 -11.435 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.934 1.452 -11.028 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.415 2.321 -11.377 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.373 1.481 -13.739 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.920 0.562 -13.399 1.00 0.00 H new ATOM 0 HE ARG A 16 3.375 3.255 -12.670 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.092 1.383 -15.608 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.207 2.518 -16.633 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.300 4.637 -14.023 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.218 4.315 -15.758 1.00 0.00 H new ATOM 313 N PHE A 17 7.939 0.944 -8.257 1.00 0.00 N ATOM 314 CA PHE A 17 9.096 1.772 -7.907 1.00 0.00 C ATOM 315 C PHE A 17 10.276 0.905 -7.525 1.00 0.00 C ATOM 316 O PHE A 17 10.093 -0.267 -7.239 1.00 0.00 O ATOM 317 CB PHE A 17 8.752 2.763 -6.762 1.00 0.00 C ATOM 318 CG PHE A 17 8.101 4.024 -7.348 1.00 0.00 C ATOM 319 CD1 PHE A 17 8.899 5.036 -7.896 1.00 0.00 C ATOM 320 CD2 PHE A 17 6.713 4.177 -7.343 1.00 0.00 C ATOM 321 CE1 PHE A 17 8.311 6.184 -8.434 1.00 0.00 C ATOM 322 CE2 PHE A 17 6.119 5.320 -7.884 1.00 0.00 C ATOM 323 CZ PHE A 17 6.920 6.327 -8.431 1.00 0.00 C ATOM 0 H PHE A 17 7.670 0.270 -7.541 1.00 0.00 H new ATOM 0 HA PHE A 17 9.367 2.357 -8.786 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.076 2.290 -6.050 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.656 3.030 -6.215 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.974 4.929 -7.903 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.092 3.403 -6.916 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.932 6.962 -8.853 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.044 5.425 -7.880 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.466 7.213 -8.850 1.00 0.00 H new ATOM 333 N ARG A 18 11.501 1.487 -7.539 1.00 0.00 N ATOM 334 CA ARG A 18 12.708 0.697 -7.303 1.00 0.00 C ATOM 335 C ARG A 18 12.720 0.040 -5.935 1.00 0.00 C ATOM 336 O ARG A 18 12.860 -1.173 -5.929 1.00 0.00 O ATOM 337 CB ARG A 18 14.015 1.499 -7.577 1.00 0.00 C ATOM 338 CG ARG A 18 14.190 1.838 -9.086 1.00 0.00 C ATOM 339 CD ARG A 18 15.437 2.732 -9.345 1.00 0.00 C ATOM 340 NE ARG A 18 15.286 4.093 -8.821 1.00 0.00 N ATOM 341 CZ ARG A 18 16.238 5.003 -8.874 1.00 0.00 C ATOM 342 NH1 ARG A 18 17.411 4.778 -9.419 1.00 0.00 N ATOM 343 NH2 ARG A 18 16.006 6.191 -8.362 1.00 0.00 N ATOM 0 H ARG A 18 11.665 2.479 -7.708 1.00 0.00 H new ATOM 0 HA ARG A 18 12.680 -0.110 -8.035 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.001 2.422 -6.998 1.00 0.00 H new ATOM 0 HB3 ARG A 18 14.873 0.921 -7.234 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.283 0.914 -9.656 1.00 0.00 H new ATOM 0 HG3 ARG A 18 13.297 2.348 -9.448 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.311 2.268 -8.888 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.626 2.781 -10.417 1.00 0.00 H new ATOM 0 HE ARG A 18 14.397 4.349 -8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 18 17.618 3.866 -9.826 1.00 0.00 H new ATOM 0 HH12 ARG A 18 18.116 5.515 -9.435 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.103 6.394 -7.934 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.729 6.910 -8.393 1.00 0.00 H new ATOM 357 N PRO A 19 12.600 0.696 -4.752 1.00 0.00 N ATOM 358 CA PRO A 19 12.626 -0.062 -3.505 1.00 0.00 C ATOM 359 C PRO A 19 11.439 -0.984 -3.311 1.00 0.00 C ATOM 360 O PRO A 19 11.636 -2.024 -2.702 1.00 0.00 O ATOM 361 CB PRO A 19 12.635 1.089 -2.466 1.00 0.00 C ATOM 362 CG PRO A 19 11.995 2.287 -3.206 1.00 0.00 C ATOM 363 CD PRO A 19 12.541 2.146 -4.645 1.00 0.00 C ATOM 0 HA PRO A 19 13.467 -0.753 -3.445 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.066 0.823 -1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.649 1.320 -2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.906 2.240 -3.182 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.283 3.238 -2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.879 2.592 -5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 19 13.518 2.613 -4.768 1.00 0.00 H new ATOM 371 N LYS A 20 10.213 -0.659 -3.786 1.00 0.00 N ATOM 372 CA LYS A 20 9.063 -1.517 -3.476 1.00 0.00 C ATOM 373 C LYS A 20 9.081 -2.749 -4.355 1.00 0.00 C ATOM 374 O LYS A 20 9.112 -3.850 -3.828 1.00 0.00 O ATOM 375 CB LYS A 20 7.687 -0.793 -3.608 1.00 0.00 C ATOM 376 CG LYS A 20 7.315 0.074 -2.370 1.00 0.00 C ATOM 377 CD LYS A 20 8.330 1.215 -2.100 1.00 0.00 C ATOM 378 CE LYS A 20 7.899 2.149 -0.934 1.00 0.00 C ATOM 379 NZ LYS A 20 7.819 1.458 0.376 1.00 0.00 N ATOM 0 H LYS A 20 10.006 0.158 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 20 9.166 -1.797 -2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.704 -0.158 -4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.908 -1.539 -3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.325 0.504 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.255 -0.566 -1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.303 0.781 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.452 1.808 -3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.607 2.974 -0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.927 2.584 -1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.527 2.136 1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.123 0.687 0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.751 1.066 0.619 1.00 0.00 H new ATOM 393 N VAL A 21 9.044 -2.589 -5.697 1.00 0.00 N ATOM 394 CA VAL A 21 8.924 -3.753 -6.581 1.00 0.00 C ATOM 395 C VAL A 21 7.707 -4.573 -6.196 1.00 0.00 C ATOM 396 O VAL A 21 7.727 -5.787 -6.318 1.00 0.00 O ATOM 397 CB VAL A 21 10.235 -4.601 -6.624 1.00 0.00 C ATOM 398 CG1 VAL A 21 10.326 -5.462 -7.917 1.00 0.00 C ATOM 399 CG2 VAL A 21 11.481 -3.683 -6.526 1.00 0.00 C ATOM 0 H VAL A 21 9.094 -1.689 -6.174 1.00 0.00 H new ATOM 0 HA VAL A 21 8.778 -3.397 -7.601 1.00 0.00 H new ATOM 0 HB VAL A 21 10.209 -5.274 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.252 -6.036 -7.907 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.477 -6.144 -7.961 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.313 -4.810 -8.790 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.385 -4.292 -6.558 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.485 -2.984 -7.362 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.451 -3.127 -5.589 1.00 0.00 H new ATOM 409 N THR A 22 6.620 -3.920 -5.724 1.00 0.00 N ATOM 410 CA THR A 22 5.395 -4.654 -5.405 1.00 0.00 C ATOM 411 C THR A 22 4.718 -5.047 -6.696 1.00 0.00 C ATOM 412 O THR A 22 4.067 -6.079 -6.727 1.00 0.00 O ATOM 413 CB THR A 22 4.409 -3.860 -4.497 1.00 0.00 C ATOM 414 OG1 THR A 22 3.323 -4.694 -4.053 1.00 0.00 O ATOM 415 CG2 THR A 22 3.772 -2.650 -5.224 1.00 0.00 C ATOM 0 H THR A 22 6.574 -2.914 -5.562 1.00 0.00 H new ATOM 0 HA THR A 22 5.681 -5.535 -4.830 1.00 0.00 H new ATOM 0 HB THR A 22 5.011 -3.513 -3.657 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.720 -4.171 -3.484 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.094 -2.133 -4.545 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.556 -1.964 -5.545 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.217 -3.000 -6.094 1.00 0.00 H new ATOM 423 N ILE A 23 4.857 -4.243 -7.777 1.00 0.00 N ATOM 424 CA ILE A 23 4.245 -4.605 -9.054 1.00 0.00 C ATOM 425 C ILE A 23 4.463 -6.063 -9.394 1.00 0.00 C ATOM 426 O ILE A 23 3.573 -6.653 -9.986 1.00 0.00 O ATOM 427 CB ILE A 23 4.760 -3.711 -10.223 1.00 0.00 C ATOM 428 CG1 ILE A 23 4.021 -3.969 -11.572 1.00 0.00 C ATOM 429 CG2 ILE A 23 6.292 -3.873 -10.443 1.00 0.00 C ATOM 430 CD1 ILE A 23 2.486 -3.755 -11.496 1.00 0.00 C ATOM 0 H ILE A 23 5.375 -3.365 -7.782 1.00 0.00 H new ATOM 0 HA ILE A 23 3.175 -4.434 -8.933 1.00 0.00 H new ATOM 0 HB ILE A 23 4.541 -2.689 -9.912 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.433 -3.307 -12.334 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.220 -4.991 -11.895 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.611 -3.234 -11.266 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.822 -3.587 -9.535 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.517 -4.912 -10.683 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.042 -3.953 -12.472 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.060 -4.435 -10.759 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.276 -2.726 -11.204 1.00 0.00 H new ATOM 442 N THR A 24 5.618 -6.675 -9.042 1.00 0.00 N ATOM 443 CA THR A 24 5.826 -8.075 -9.403 1.00 0.00 C ATOM 444 C THR A 24 4.862 -8.957 -8.639 1.00 0.00 C ATOM 445 O THR A 24 4.246 -9.804 -9.267 1.00 0.00 O ATOM 446 CB THR A 24 7.305 -8.529 -9.216 1.00 0.00 C ATOM 447 OG1 THR A 24 7.802 -8.238 -7.899 1.00 0.00 O ATOM 448 CG2 THR A 24 8.235 -7.814 -10.232 1.00 0.00 C ATOM 0 H THR A 24 6.383 -6.235 -8.531 1.00 0.00 H new ATOM 0 HA THR A 24 5.619 -8.178 -10.468 1.00 0.00 H new ATOM 0 HB THR A 24 7.310 -9.607 -9.376 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.692 -7.282 -7.712 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.262 -8.147 -10.082 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.920 -8.056 -11.247 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.178 -6.736 -10.082 1.00 0.00 H new ATOM 456 N ILE A 25 4.699 -8.797 -7.302 1.00 0.00 N ATOM 457 CA ILE A 25 3.791 -9.689 -6.575 1.00 0.00 C ATOM 458 C ILE A 25 2.363 -9.342 -6.927 1.00 0.00 C ATOM 459 O ILE A 25 1.579 -10.252 -7.139 1.00 0.00 O ATOM 460 CB ILE A 25 4.003 -9.756 -5.027 1.00 0.00 C ATOM 461 CG1 ILE A 25 3.225 -10.976 -4.432 1.00 0.00 C ATOM 462 CG2 ILE A 25 3.601 -8.440 -4.304 1.00 0.00 C ATOM 463 CD1 ILE A 25 3.465 -11.205 -2.915 1.00 0.00 C ATOM 0 H ILE A 25 5.166 -8.089 -6.735 1.00 0.00 H new ATOM 0 HA ILE A 25 4.032 -10.699 -6.906 1.00 0.00 H new ATOM 0 HB ILE A 25 5.071 -9.887 -4.854 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.158 -10.830 -4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.514 -11.876 -4.974 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.770 -8.547 -3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.204 -7.616 -4.686 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.546 -8.233 -4.486 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.890 -12.069 -2.582 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.525 -11.385 -2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.149 -10.322 -2.359 1.00 0.00 H new ATOM 475 N GLN A 26 1.997 -8.042 -6.999 1.00 0.00 N ATOM 476 CA GLN A 26 0.616 -7.686 -7.315 1.00 0.00 C ATOM 477 C GLN A 26 0.267 -8.220 -8.685 1.00 0.00 C ATOM 478 O GLN A 26 -0.783 -8.822 -8.843 1.00 0.00 O ATOM 479 CB GLN A 26 0.394 -6.146 -7.312 1.00 0.00 C ATOM 480 CG GLN A 26 0.615 -5.502 -5.908 1.00 0.00 C ATOM 481 CD GLN A 26 -0.675 -4.990 -5.310 1.00 0.00 C ATOM 482 OE1 GLN A 26 -0.837 -3.786 -5.190 1.00 0.00 O ATOM 483 NE2 GLN A 26 -1.617 -5.878 -4.925 1.00 0.00 N ATOM 0 H GLN A 26 2.624 -7.252 -6.846 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.022 -8.124 -6.547 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.074 -5.685 -8.028 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.620 -5.930 -7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.058 -6.238 -5.237 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.326 -4.680 -5.994 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.452 -6.878 -5.038 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.494 -5.549 -4.521 1.00 0.00 H new ATOM 492 N GLY A 27 1.146 -8.002 -9.688 1.00 0.00 N ATOM 493 CA GLY A 27 0.848 -8.474 -11.034 1.00 0.00 C ATOM 494 C GLY A 27 0.696 -9.972 -11.006 1.00 0.00 C ATOM 495 O GLY A 27 -0.377 -10.466 -11.308 1.00 0.00 O ATOM 0 H GLY A 27 2.037 -7.517 -9.586 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.067 -8.010 -11.402 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.647 -8.189 -11.718 1.00 0.00 H new ATOM 499 N SER A 28 1.762 -10.714 -10.633 1.00 0.00 N ATOM 500 CA SER A 28 1.674 -12.173 -10.646 1.00 0.00 C ATOM 501 C SER A 28 0.480 -12.661 -9.856 1.00 0.00 C ATOM 502 O SER A 28 -0.119 -13.647 -10.255 1.00 0.00 O ATOM 503 CB SER A 28 2.969 -12.827 -10.092 1.00 0.00 C ATOM 504 OG SER A 28 3.249 -12.420 -8.744 1.00 0.00 O ATOM 0 H SER A 28 2.659 -10.335 -10.331 1.00 0.00 H new ATOM 0 HA SER A 28 1.551 -12.471 -11.687 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.870 -13.912 -10.129 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.810 -12.561 -10.732 1.00 0.00 H new ATOM 0 HG SER A 28 3.613 -11.510 -8.746 1.00 0.00 H new ATOM 510 N ALA A 29 0.116 -11.995 -8.736 1.00 0.00 N ATOM 511 CA ALA A 29 -1.005 -12.477 -7.936 1.00 0.00 C ATOM 512 C ALA A 29 -2.285 -12.380 -8.735 1.00 0.00 C ATOM 513 O ALA A 29 -2.968 -13.385 -8.852 1.00 0.00 O ATOM 514 CB ALA A 29 -1.159 -11.695 -6.603 1.00 0.00 C ATOM 0 H ALA A 29 0.571 -11.153 -8.385 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.799 -13.517 -7.683 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.007 -12.092 -6.044 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.251 -11.804 -6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.328 -10.640 -6.818 1.00 0.00 H new