USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD NoAdj-H: X 14 DSN H : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ 162:sc= 0.224 (180deg=-0.039!) USER MOD Single : X 7 SER OG : rot -10:sc= 0.77 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -2:sc= -0.537 USER MOD Single : X 14 DSN OG : rot -96:sc= 0.911 USER MOD Single : X 21 LYS NZ :NH3+ -125:sc= -1.65 (180deg=-3.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 3.956 -8.025 -9.276 1.00 0.00 N ATOM 2 CA MET X 1 3.797 -9.120 -8.325 1.00 0.00 C ATOM 3 C MET X 1 4.126 -8.652 -6.911 1.00 0.00 C ATOM 4 O MET X 1 5.258 -8.260 -6.625 1.00 0.00 O ATOM 5 CB MET X 1 4.717 -10.281 -8.707 1.00 0.00 C ATOM 6 CG MET X 1 4.121 -11.034 -9.898 1.00 0.00 C ATOM 7 SD MET X 1 3.953 -9.906 -11.303 1.00 0.00 S ATOM 8 CE MET X 1 2.155 -10.016 -11.469 1.00 0.00 C ATOM 0 H1 MET X 1 4.031 -8.410 -10.239 1.00 0.00 H new ATOM 0 H2 MET X 1 3.132 -7.393 -9.219 1.00 0.00 H new ATOM 0 H3 MET X 1 4.819 -7.490 -9.049 1.00 0.00 H new ATOM 0 HA MET X 1 2.760 -9.454 -8.354 1.00 0.00 H new ATOM 0 HB2 MET X 1 5.708 -9.905 -8.960 1.00 0.00 H new ATOM 0 HB3 MET X 1 4.839 -10.956 -7.860 1.00 0.00 H new ATOM 0 HG2 MET X 1 4.761 -11.874 -10.167 1.00 0.00 H new ATOM 0 HG3 MET X 1 3.148 -11.447 -9.631 1.00 0.00 H new ATOM 0 HE1 MET X 1 1.827 -9.385 -12.295 1.00 0.00 H new ATOM 0 HE2 MET X 1 1.870 -11.049 -11.667 1.00 0.00 H new ATOM 0 HE3 MET X 1 1.683 -9.680 -10.546 1.00 0.00 H new ATOM 18 N ALA X 2 3.131 -8.696 -6.032 1.00 0.00 N ATOM 19 CA ALA X 2 3.327 -8.275 -4.649 1.00 0.00 C ATOM 20 C ALA X 2 2.494 -9.139 -3.705 1.00 0.00 C ATOM 21 O ALA X 2 1.559 -9.814 -4.133 1.00 0.00 O ATOM 22 CB ALA X 2 2.925 -6.807 -4.491 1.00 0.00 C ATOM 0 H ALA X 2 2.187 -9.016 -6.250 1.00 0.00 H new ATOM 0 HA ALA X 2 4.381 -8.392 -4.396 1.00 0.00 H new ATOM 0 HB1 ALA X 2 3.074 -6.498 -3.456 1.00 0.00 H new ATOM 0 HB2 ALA X 2 3.539 -6.189 -5.146 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.875 -6.686 -4.758 1.00 0.00 H new ATOM 28 N PRO X 3 2.814 -9.128 -2.436 1.00 0.00 N ATOM 29 CA PRO X 3 2.077 -9.929 -1.416 1.00 0.00 C ATOM 30 C PRO X 3 0.667 -9.393 -1.176 1.00 0.00 C ATOM 31 O PRO X 3 0.165 -8.578 -1.950 1.00 0.00 O ATOM 32 CB PRO X 3 2.934 -9.795 -0.154 1.00 0.00 C ATOM 33 CG PRO X 3 3.714 -8.536 -0.333 1.00 0.00 C ATOM 34 CD PRO X 3 3.913 -8.353 -1.837 1.00 0.00 C ATOM 0 HA PRO X 3 1.939 -10.963 -1.731 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.312 -9.747 0.740 1.00 0.00 H new ATOM 0 HB3 PRO X 3 3.596 -10.653 -0.036 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.180 -7.686 0.093 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.674 -8.599 0.180 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.862 -7.302 -2.122 1.00 0.00 H new ATOM 0 HD3 PRO X 3 4.886 -8.724 -2.159 1.00 0.00 H new ATOM 42 N ARG X 4 0.039 -9.858 -0.099 1.00 0.00 N ATOM 43 CA ARG X 4 -1.313 -9.425 0.241 1.00 0.00 C ATOM 44 C ARG X 4 -1.344 -8.818 1.640 1.00 0.00 C ATOM 45 O ARG X 4 -2.325 -8.961 2.369 1.00 0.00 O ATOM 46 CB ARG X 4 -2.273 -10.615 0.179 1.00 0.00 C ATOM 47 CG ARG X 4 -3.709 -10.106 0.040 1.00 0.00 C ATOM 48 CD ARG X 4 -4.084 -10.031 -1.441 1.00 0.00 C ATOM 49 NE ARG X 4 -5.366 -9.357 -1.604 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.512 -10.012 -1.446 1.00 0.00 C ATOM 51 NH1 ARG X 4 -7.648 -9.387 -1.598 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.501 -11.280 -1.141 1.00 0.00 N ATOM 0 H ARG X 4 0.443 -10.532 0.551 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.625 -8.668 -0.479 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.020 -11.256 -0.665 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.176 -11.221 1.080 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.394 -10.771 0.566 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.803 -9.122 0.500 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.311 -9.495 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.137 -11.035 -1.861 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.384 -8.366 -1.843 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.657 -8.396 -1.838 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -8.527 -9.890 -1.477 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.613 -11.769 -1.024 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.380 -11.783 -1.020 1.00 0.00 H new ATOM 66 N GLY X 5 -0.261 -8.142 2.008 1.00 0.00 N ATOM 67 CA GLY X 5 -0.173 -7.517 3.324 1.00 0.00 C ATOM 68 C GLY X 5 0.803 -6.346 3.305 1.00 0.00 C ATOM 69 O GLY X 5 0.396 -5.187 3.243 1.00 0.00 O ATOM 0 H GLY X 5 0.562 -8.013 1.420 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.159 -7.169 3.633 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.150 -8.253 4.060 1.00 0.00 H new ATOM 73 N PHE X 6 2.094 -6.659 3.361 1.00 0.00 N ATOM 74 CA PHE X 6 3.121 -5.623 3.350 1.00 0.00 C ATOM 75 C PHE X 6 2.837 -4.599 2.256 1.00 0.00 C ATOM 76 O PHE X 6 2.878 -3.392 2.496 1.00 0.00 O ATOM 77 CB PHE X 6 4.496 -6.252 3.120 1.00 0.00 C ATOM 78 CG PHE X 6 5.377 -5.992 4.318 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.658 -7.028 5.217 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.912 -4.716 4.530 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.475 -6.787 6.329 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.729 -4.475 5.640 1.00 0.00 C ATOM 83 CZ PHE X 6 7.010 -5.511 6.540 1.00 0.00 C ATOM 0 H PHE X 6 2.452 -7.613 3.414 1.00 0.00 H new ATOM 0 HA PHE X 6 3.111 -5.118 4.316 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.394 -7.325 2.957 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.953 -5.835 2.222 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.245 -8.012 5.053 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.694 -3.917 3.837 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.692 -7.585 7.023 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.143 -3.491 5.803 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.640 -5.325 7.397 1.00 0.00 H new ATOM 93 N SER X 7 2.548 -5.089 1.055 1.00 0.00 N ATOM 94 CA SER X 7 2.259 -4.206 -0.069 1.00 0.00 C ATOM 95 C SER X 7 0.783 -3.819 -0.079 1.00 0.00 C ATOM 96 O SER X 7 0.355 -2.986 -0.879 1.00 0.00 O ATOM 97 CB SER X 7 2.615 -4.900 -1.384 1.00 0.00 C ATOM 98 OG SER X 7 2.202 -4.084 -2.472 1.00 0.00 O ATOM 0 H SER X 7 2.508 -6.084 0.836 1.00 0.00 H new ATOM 0 HA SER X 7 2.860 -3.303 0.038 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.689 -5.078 -1.435 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.127 -5.873 -1.439 1.00 0.00 H new ATOM 0 HG SER X 7 1.642 -3.353 -2.138 1.00 0.00 H new ATOM 104 N CYS X 8 0.011 -4.430 0.814 1.00 0.00 N ATOM 105 CA CYS X 8 -1.416 -4.142 0.898 1.00 0.00 C ATOM 106 C CYS X 8 -1.661 -2.878 1.717 1.00 0.00 C ATOM 107 O CYS X 8 -2.464 -2.026 1.336 1.00 0.00 O ATOM 108 CB CYS X 8 -2.149 -5.319 1.543 1.00 0.00 C ATOM 109 SG CYS X 8 -3.814 -5.449 0.845 1.00 0.00 S ATOM 0 H CYS X 8 0.346 -5.122 1.484 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.796 -3.986 -0.112 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.598 -6.243 1.370 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.206 -5.178 2.622 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.437 -6.451 1.391 1.00 0.00 H new ATOM 115 N LEU X 9 -0.966 -2.763 2.843 1.00 0.00 N ATOM 116 CA LEU X 9 -1.117 -1.598 3.708 1.00 0.00 C ATOM 117 C LEU X 9 -0.517 -0.360 3.049 1.00 0.00 C ATOM 118 O LEU X 9 -0.905 0.767 3.356 1.00 0.00 O ATOM 119 CB LEU X 9 -0.430 -1.851 5.051 1.00 0.00 C ATOM 120 CG LEU X 9 1.073 -2.030 4.832 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.809 -0.770 5.290 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.565 -3.230 5.644 1.00 0.00 C ATOM 0 H LEU X 9 -0.297 -3.457 3.177 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.181 -1.427 3.873 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.612 -1.016 5.727 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.848 -2.740 5.523 1.00 0.00 H new ATOM 0 HG LEU X 9 1.269 -2.200 3.773 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.880 -0.897 5.134 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.458 0.086 4.714 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.614 -0.600 6.349 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.636 -3.359 5.489 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.369 -3.058 6.702 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.040 -4.129 5.319 1.00 0.00 H new ATOM 134 N LEU X 10 0.429 -0.577 2.140 1.00 0.00 N ATOM 135 CA LEU X 10 1.073 0.531 1.443 1.00 0.00 C ATOM 136 C LEU X 10 0.163 1.070 0.345 1.00 0.00 C ATOM 137 O LEU X 10 0.358 2.181 -0.147 1.00 0.00 O ATOM 138 CB LEU X 10 2.396 0.064 0.828 1.00 0.00 C ATOM 139 CG LEU X 10 3.384 -0.311 1.939 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.643 -0.917 1.316 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.771 0.934 2.749 1.00 0.00 C ATOM 0 H LEU X 10 0.764 -1.502 1.871 1.00 0.00 H new ATOM 0 HA LEU X 10 1.268 1.326 2.163 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.222 -0.794 0.179 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.817 0.854 0.206 1.00 0.00 H new ATOM 0 HG LEU X 10 2.911 -1.035 2.602 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.347 -1.184 2.104 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.376 -1.810 0.750 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.105 -0.190 0.649 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.473 0.653 3.534 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.238 1.666 2.090 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.878 1.368 3.199 1.00 0.00 H new ATOM 153 N LEU X 11 -0.832 0.274 -0.035 1.00 0.00 N ATOM 154 CA LEU X 11 -1.767 0.682 -1.077 1.00 0.00 C ATOM 155 C LEU X 11 -2.744 1.725 -0.542 1.00 0.00 C ATOM 156 O LEU X 11 -2.751 2.871 -0.991 1.00 0.00 O ATOM 157 CB LEU X 11 -2.545 -0.533 -1.587 1.00 0.00 C ATOM 158 CG LEU X 11 -3.068 -0.250 -2.996 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.004 -0.636 -4.025 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.335 -1.073 -3.242 1.00 0.00 C ATOM 0 H LEU X 11 -1.011 -0.650 0.359 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.198 1.120 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.901 -1.412 -1.597 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.376 -0.754 -0.917 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.296 0.811 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.378 -0.434 -5.029 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.100 -0.052 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.774 -1.697 -3.930 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.710 -0.873 -4.246 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.104 -2.134 -3.146 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.095 -0.799 -2.510 1.00 0.00 H new ATOM 172 N LEU X 12 -3.567 1.320 0.419 1.00 0.00 N ATOM 173 CA LEU X 12 -4.543 2.220 1.010 1.00 0.00 C ATOM 174 C LEU X 12 -3.883 3.531 1.425 1.00 0.00 C ATOM 175 O LEU X 12 -4.563 4.506 1.742 1.00 0.00 O ATOM 176 CB LEU X 12 -5.168 1.547 2.230 1.00 0.00 C ATOM 177 CG LEU X 12 -6.247 0.548 1.791 1.00 0.00 C ATOM 178 CD1 LEU X 12 -7.475 1.287 1.243 1.00 0.00 C ATOM 179 CD2 LEU X 12 -5.700 -0.386 0.705 1.00 0.00 C ATOM 0 H LEU X 12 -3.576 0.375 0.803 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.314 2.443 0.273 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -4.398 1.032 2.805 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.605 2.300 2.886 1.00 0.00 H new ATOM 0 HG LEU X 12 -6.537 -0.038 2.663 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -8.229 0.562 0.937 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -7.887 1.933 2.018 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -7.183 1.891 0.384 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -6.477 -1.089 0.404 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.389 0.202 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -4.844 -0.937 1.096 1.00 0.00 H new ATOM 191 N THR X 13 -2.554 3.546 1.423 1.00 0.00 N ATOM 192 CA THR X 13 -1.813 4.743 1.802 1.00 0.00 C ATOM 193 C THR X 13 -1.396 5.531 0.564 1.00 0.00 C ATOM 194 O THR X 13 -1.189 6.742 0.627 1.00 0.00 O ATOM 195 CB THR X 13 -0.569 4.356 2.606 1.00 0.00 C ATOM 196 OG1 THR X 13 0.243 3.487 1.829 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.991 3.649 3.894 1.00 0.00 C ATOM 0 H THR X 13 -1.972 2.749 1.165 1.00 0.00 H new ATOM 0 HA THR X 13 -2.462 5.369 2.415 1.00 0.00 H new ATOM 0 HB THR X 13 -0.004 5.254 2.857 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.196 3.309 0.971 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.104 3.374 4.465 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.613 4.318 4.489 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.557 2.751 3.647 1.00 0.00 H new HETATM 205 N DSN X 14 -1.276 4.833 -0.562 1.00 0.00 N HETATM 206 CA DSN X 14 -0.883 5.478 -1.810 1.00 0.00 C HETATM 207 C DSN X 14 0.595 5.235 -2.097 1.00 0.00 C HETATM 208 O DSN X 14 1.079 5.524 -3.192 1.00 0.00 O HETATM 209 CB DSN X 14 -1.726 4.936 -2.964 1.00 0.00 C HETATM 210 OG DSN X 14 -3.044 4.675 -2.501 1.00 0.00 O HETATM 0 HG DSN X 14 -3.126 3.728 -2.264 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.751 5.657 -3.781 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -1.279 4.023 -3.358 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.049 6.551 -1.712 1.00 0.00 H new ATOM 216 N GLU X 15 1.305 4.703 -1.108 1.00 0.00 N ATOM 217 CA GLU X 15 2.727 4.426 -1.268 1.00 0.00 C ATOM 218 C GLU X 15 2.980 3.631 -2.544 1.00 0.00 C ATOM 219 O GLU X 15 3.796 4.022 -3.378 1.00 0.00 O ATOM 220 CB GLU X 15 3.245 3.638 -0.062 1.00 0.00 C ATOM 221 CG GLU X 15 4.029 4.574 0.861 1.00 0.00 C ATOM 222 CD GLU X 15 5.377 4.914 0.236 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.951 4.043 -0.398 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.816 6.041 0.399 1.00 0.00 O ATOM 0 H GLU X 15 0.923 4.457 -0.195 1.00 0.00 H new ATOM 0 HA GLU X 15 3.256 5.376 -1.336 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.411 3.191 0.479 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.884 2.820 -0.396 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.459 5.487 1.036 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.178 4.100 1.831 1.00 0.00 H new ATOM 231 N ILE X 16 2.272 2.514 -2.689 1.00 0.00 N ATOM 232 CA ILE X 16 2.425 1.668 -3.869 1.00 0.00 C ATOM 233 C ILE X 16 1.220 1.830 -4.791 1.00 0.00 C ATOM 234 O ILE X 16 0.363 0.951 -4.871 1.00 0.00 O ATOM 235 CB ILE X 16 2.563 0.198 -3.454 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.749 0.035 -2.487 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.793 -0.668 -4.698 1.00 0.00 C ATOM 238 CD1 ILE X 16 5.046 -0.189 -3.271 1.00 0.00 C ATOM 0 H ILE X 16 1.591 2.175 -2.009 1.00 0.00 H new ATOM 0 HA ILE X 16 3.326 1.974 -4.401 1.00 0.00 H new ATOM 0 HB ILE X 16 1.648 -0.119 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.842 0.923 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.570 -0.807 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.891 -1.712 -4.401 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.947 -0.561 -5.377 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.705 -0.347 -5.201 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.877 -0.303 -2.575 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.954 -1.091 -3.877 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.231 0.667 -3.920 1.00 0.00 H new ATOM 250 N ASP X 17 1.162 2.964 -5.481 1.00 0.00 N ATOM 251 CA ASP X 17 0.058 3.239 -6.395 1.00 0.00 C ATOM 252 C ASP X 17 0.505 3.055 -7.843 1.00 0.00 C ATOM 253 O ASP X 17 -0.009 3.712 -8.749 1.00 0.00 O ATOM 254 CB ASP X 17 -0.444 4.670 -6.192 1.00 0.00 C ATOM 255 CG ASP X 17 -1.969 4.688 -6.171 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.543 5.446 -6.936 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.540 3.945 -5.391 1.00 0.00 O ATOM 0 H ASP X 17 1.862 3.704 -5.426 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.749 2.538 -6.183 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.054 5.072 -5.257 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.075 5.311 -6.993 1.00 0.00 H new ATOM 262 N LEU X 18 1.461 2.158 -8.051 1.00 0.00 N ATOM 263 CA LEU X 18 1.969 1.894 -9.390 1.00 0.00 C ATOM 264 C LEU X 18 1.272 0.686 -10.019 1.00 0.00 C ATOM 265 O LEU X 18 0.927 0.715 -11.200 1.00 0.00 O ATOM 266 CB LEU X 18 3.485 1.658 -9.357 1.00 0.00 C ATOM 267 CG LEU X 18 4.072 2.189 -8.046 1.00 0.00 C ATOM 268 CD1 LEU X 18 5.583 1.955 -8.036 1.00 0.00 C ATOM 269 CD2 LEU X 18 3.788 3.688 -7.930 1.00 0.00 C ATOM 0 H LEU X 18 1.898 1.604 -7.314 1.00 0.00 H new ATOM 0 HA LEU X 18 1.758 2.772 -10.000 1.00 0.00 H new ATOM 0 HB2 LEU X 18 3.697 0.593 -9.455 1.00 0.00 H new ATOM 0 HB3 LEU X 18 3.957 2.156 -10.204 1.00 0.00 H new ATOM 0 HG LEU X 18 3.616 1.667 -7.205 1.00 0.00 H new ATOM 0 HD11 LEU X 18 6.003 2.332 -7.104 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.786 0.887 -8.120 1.00 0.00 H new ATOM 0 HD13 LEU X 18 6.038 2.478 -8.877 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.206 4.066 -6.997 1.00 0.00 H new ATOM 0 HD22 LEU X 18 4.245 4.211 -8.770 1.00 0.00 H new ATOM 0 HD23 LEU X 18 2.711 3.856 -7.940 1.00 0.00 H new ATOM 281 N PRO X 19 1.058 -0.372 -9.271 1.00 0.00 N ATOM 282 CA PRO X 19 0.391 -1.593 -9.793 1.00 0.00 C ATOM 283 C PRO X 19 -1.131 -1.489 -9.737 1.00 0.00 C ATOM 284 O PRO X 19 -1.835 -2.494 -9.833 1.00 0.00 O ATOM 285 CB PRO X 19 0.902 -2.694 -8.867 1.00 0.00 C ATOM 286 CG PRO X 19 1.192 -2.021 -7.563 1.00 0.00 C ATOM 287 CD PRO X 19 1.421 -0.531 -7.850 1.00 0.00 C ATOM 0 HA PRO X 19 0.617 -1.771 -10.844 1.00 0.00 H new ATOM 0 HB2 PRO X 19 0.157 -3.480 -8.745 1.00 0.00 H new ATOM 0 HB3 PRO X 19 1.798 -3.164 -9.273 1.00 0.00 H new ATOM 0 HG2 PRO X 19 0.361 -2.154 -6.870 1.00 0.00 H new ATOM 0 HG3 PRO X 19 2.072 -2.460 -7.093 1.00 0.00 H new ATOM 0 HD2 PRO X 19 0.802 0.097 -7.209 1.00 0.00 H new ATOM 0 HD3 PRO X 19 2.458 -0.246 -7.670 1.00 0.00 H new ATOM 295 N VAL X 20 -1.630 -0.267 -9.582 1.00 0.00 N ATOM 296 CA VAL X 20 -3.069 -0.044 -9.515 1.00 0.00 C ATOM 297 C VAL X 20 -3.435 1.284 -10.172 1.00 0.00 C ATOM 298 O VAL X 20 -3.931 2.198 -9.512 1.00 0.00 O ATOM 299 CB VAL X 20 -3.531 -0.039 -8.057 1.00 0.00 C ATOM 300 CG1 VAL X 20 -5.059 -0.110 -8.004 1.00 0.00 C ATOM 301 CG2 VAL X 20 -2.941 -1.250 -7.333 1.00 0.00 C ATOM 0 H VAL X 20 -1.064 0.578 -9.501 1.00 0.00 H new ATOM 0 HA VAL X 20 -3.568 -0.852 -10.050 1.00 0.00 H new ATOM 0 HB VAL X 20 -3.193 0.877 -7.572 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -5.388 -0.106 -6.965 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -5.481 0.752 -8.521 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -5.398 -1.026 -8.488 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -3.269 -1.248 -6.294 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -3.280 -2.165 -7.819 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -1.853 -1.201 -7.370 1.00 0.00 H new ATOM 311 N LYS X 21 -3.189 1.383 -11.474 1.00 0.00 N ATOM 312 CA LYS X 21 -3.497 2.604 -12.210 1.00 0.00 C ATOM 313 C LYS X 21 -3.994 2.272 -13.613 1.00 0.00 C ATOM 314 O LYS X 21 -4.164 1.104 -13.962 1.00 0.00 O ATOM 315 CB LYS X 21 -2.251 3.487 -12.302 1.00 0.00 C ATOM 316 CG LYS X 21 -2.403 4.683 -11.361 1.00 0.00 C ATOM 317 CD LYS X 21 -1.071 5.432 -11.268 1.00 0.00 C ATOM 318 CE LYS X 21 -0.643 5.887 -12.665 1.00 0.00 C ATOM 319 NZ LYS X 21 0.112 4.791 -13.334 1.00 0.00 N ATOM 0 H LYS X 21 -2.780 0.638 -12.038 1.00 0.00 H new ATOM 0 HA LYS X 21 -4.282 3.140 -11.676 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -1.364 2.912 -12.036 1.00 0.00 H new ATOM 0 HB3 LYS X 21 -2.112 3.832 -13.326 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -3.183 5.351 -11.727 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -2.712 4.344 -10.372 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -1.171 6.294 -10.608 1.00 0.00 H new ATOM 0 HD3 LYS X 21 -0.308 4.786 -10.835 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -1.519 6.154 -13.257 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -0.022 6.780 -12.594 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 1.040 5.146 -13.641 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 0.246 4.004 -12.667 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -0.422 4.456 -14.161 1.00 0.00 H new ATOM 333 N ARG X 22 -4.223 3.308 -14.414 1.00 0.00 N ATOM 334 CA ARG X 22 -4.699 3.115 -15.779 1.00 0.00 C ATOM 335 C ARG X 22 -3.557 3.281 -16.775 1.00 0.00 C ATOM 336 O ARG X 22 -3.748 3.803 -17.874 1.00 0.00 O ATOM 337 CB ARG X 22 -5.805 4.126 -16.094 1.00 0.00 C ATOM 338 CG ARG X 22 -6.929 3.989 -15.066 1.00 0.00 C ATOM 339 CD ARG X 22 -7.928 5.133 -15.248 1.00 0.00 C ATOM 340 NE ARG X 22 -7.719 6.152 -14.226 1.00 0.00 N ATOM 341 CZ ARG X 22 -8.600 7.130 -14.040 1.00 0.00 C ATOM 342 NH1 ARG X 22 -8.391 8.030 -13.119 1.00 0.00 N ATOM 343 NH2 ARG X 22 -9.674 7.191 -14.779 1.00 0.00 N ATOM 0 H ARG X 22 -4.088 4.282 -14.144 1.00 0.00 H new ATOM 0 HA ARG X 22 -5.095 2.103 -15.865 1.00 0.00 H new ATOM 0 HB2 ARG X 22 -5.403 5.139 -16.076 1.00 0.00 H new ATOM 0 HB3 ARG X 22 -6.193 3.955 -17.098 1.00 0.00 H new ATOM 0 HG2 ARG X 22 -7.432 3.030 -15.187 1.00 0.00 H new ATOM 0 HG3 ARG X 22 -6.518 4.008 -14.057 1.00 0.00 H new ATOM 0 HD2 ARG X 22 -7.812 5.572 -16.239 1.00 0.00 H new ATOM 0 HD3 ARG X 22 -8.946 4.749 -15.186 1.00 0.00 H new ATOM 0 HE ARG X 22 -6.882 6.114 -13.644 1.00 0.00 H new ATOM 0 HH11 ARG X 22 -7.552 7.983 -12.542 1.00 0.00 H new ATOM 0 HH12 ARG X 22 -9.067 8.780 -12.976 1.00 0.00 H new ATOM 0 HH21 ARG X 22 -9.838 6.488 -15.500 1.00 0.00 H new ATOM 0 HH22 ARG X 22 -10.350 7.942 -14.636 1.00 0.00 H new ATOM 357 N ARG X 23 -2.367 2.835 -16.384 1.00 0.00 N ATOM 358 CA ARG X 23 -1.200 2.940 -17.251 1.00 0.00 C ATOM 359 C ARG X 23 -0.279 1.739 -17.059 1.00 0.00 C ATOM 360 O ARG X 23 0.908 1.799 -17.376 1.00 0.00 O ATOM 361 CB ARG X 23 -0.433 4.227 -16.941 1.00 0.00 C ATOM 362 CG ARG X 23 0.329 4.680 -18.188 1.00 0.00 C ATOM 363 CD ARG X 23 1.126 5.946 -17.867 1.00 0.00 C ATOM 364 NE ARG X 23 0.248 7.110 -17.869 1.00 0.00 N ATOM 365 CZ ARG X 23 0.587 8.228 -17.234 1.00 0.00 C ATOM 366 NH1 ARG X 23 -0.216 9.257 -17.251 1.00 0.00 N ATOM 367 NH2 ARG X 23 1.723 8.297 -16.595 1.00 0.00 N ATOM 0 H ARG X 23 -2.187 2.401 -15.479 1.00 0.00 H new ATOM 0 HA ARG X 23 -1.541 2.960 -18.286 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -1.124 5.007 -16.621 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.262 4.060 -16.118 1.00 0.00 H new ATOM 0 HG2 ARG X 23 1.001 3.890 -18.524 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -0.368 4.873 -19.003 1.00 0.00 H new ATOM 0 HD2 ARG X 23 1.605 5.845 -16.893 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.920 6.080 -18.601 1.00 0.00 H new ATOM 0 HE ARG X 23 -0.642 7.066 -18.366 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -1.103 9.203 -17.751 1.00 0.00 H new ATOM 0 HH12 ARG X 23 0.044 10.115 -16.764 1.00 0.00 H new ATOM 0 HH21 ARG X 23 2.351 7.493 -16.583 1.00 0.00 H new ATOM 0 HH22 ARG X 23 1.983 9.155 -16.108 1.00 0.00 H new ATOM 381 N ALA X 24 -0.836 0.650 -16.540 1.00 0.00 N ATOM 382 CA ALA X 24 -0.055 -0.561 -16.309 1.00 0.00 C ATOM 383 C ALA X 24 -0.198 -1.521 -17.486 1.00 0.00 C ATOM 384 O ALA X 24 0.412 -2.590 -17.503 1.00 0.00 O ATOM 385 CB ALA X 24 -0.525 -1.249 -15.027 1.00 0.00 C ATOM 0 H ALA X 24 -1.818 0.580 -16.273 1.00 0.00 H new ATOM 0 HA ALA X 24 0.994 -0.282 -16.207 1.00 0.00 H new ATOM 0 HB1 ALA X 24 0.063 -2.152 -14.862 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -0.396 -0.572 -14.182 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -1.578 -1.514 -15.121 1.00 0.00 H new TER 391 ALA X 24