USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 14 LYS NZ :NH3+ -177:sc= 0.775 (180deg=-0.531) USER MOD Set 1.2: A 17 GLN : amide:sc= 0.917 K(o=1.7,f=-7.3) USER MOD Single : A 1 GLY N :NH3+ -137:sc= 0.0495 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -146:sc= 0.691 (180deg=-0.841!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.061 USER MOD Single : A 7 THR OG1 : rot -5:sc= 1.08 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 96:sc= 1.25 USER MOD Single : A 11 MET CE :methyl -142:sc= -2.36! (180deg=-5!) USER MOD Single : A 16 MET CE :methyl -162:sc= -0.119 (180deg=-0.521) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.531 1.238 0.482 1.00 0.00 N ATOM 2 CA GLY A 1 -17.799 0.634 -0.660 1.00 0.00 C ATOM 3 C GLY A 1 -16.654 -0.228 -0.183 1.00 0.00 C ATOM 4 O GLY A 1 -16.739 -0.813 0.892 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.555 1.175 0.311 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.294 0.726 1.356 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.258 2.237 0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.485 0.034 -1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.418 1.423 -1.309 1.00 0.00 H new ATOM 10 N VAL A 2 -15.580 -0.289 -0.965 1.00 0.00 N ATOM 11 CA VAL A 2 -14.408 -1.080 -0.596 1.00 0.00 C ATOM 12 C VAL A 2 -13.239 -0.780 -1.535 1.00 0.00 C ATOM 13 O VAL A 2 -12.093 -0.669 -1.095 1.00 0.00 O ATOM 14 CB VAL A 2 -14.715 -2.603 -0.584 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.157 -3.100 -1.955 1.00 0.00 C ATOM 16 CG2 VAL A 2 -13.513 -3.393 -0.086 1.00 0.00 C ATOM 0 H VAL A 2 -15.496 0.199 -1.857 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.130 -0.793 0.418 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.544 -2.764 0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.362 -4.169 -1.906 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.060 -2.571 -2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.365 -2.916 -2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.751 -4.457 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.661 -3.212 -0.742 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.264 -3.077 0.927 1.00 0.00 H new ATOM 26 N LYS A 3 -13.541 -0.631 -2.825 1.00 0.00 N ATOM 27 CA LYS A 3 -12.528 -0.326 -3.839 1.00 0.00 C ATOM 28 C LYS A 3 -12.071 1.129 -3.741 1.00 0.00 C ATOM 29 O LYS A 3 -12.177 1.892 -4.698 1.00 0.00 O ATOM 30 CB LYS A 3 -13.074 -0.613 -5.242 1.00 0.00 C ATOM 31 CG LYS A 3 -13.234 -2.096 -5.568 1.00 0.00 C ATOM 32 CD LYS A 3 -11.899 -2.769 -5.883 1.00 0.00 C ATOM 33 CE LYS A 3 -11.067 -3.004 -4.633 1.00 0.00 C ATOM 34 NZ LYS A 3 -9.704 -3.513 -4.946 1.00 0.00 N ATOM 0 H LYS A 3 -14.487 -0.717 -3.196 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.666 -0.967 -3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.042 -0.124 -5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.407 -0.162 -5.977 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.703 -2.602 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.905 -2.208 -6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.082 -3.722 -6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.337 -2.148 -6.581 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.984 -2.072 -4.074 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.579 -3.718 -3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.398 -4.168 -4.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.721 -4.012 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.039 -2.715 -5.000 1.00 0.00 H new ATOM 48 N SER A 4 -11.569 1.492 -2.572 1.00 0.00 N ATOM 49 CA SER A 4 -11.090 2.838 -2.309 1.00 0.00 C ATOM 50 C SER A 4 -10.341 2.860 -0.982 1.00 0.00 C ATOM 51 O SER A 4 -9.258 3.430 -0.870 1.00 0.00 O ATOM 52 CB SER A 4 -12.265 3.823 -2.279 1.00 0.00 C ATOM 53 OG SER A 4 -13.284 3.384 -1.388 1.00 0.00 O ATOM 0 H SER A 4 -11.482 0.859 -1.777 1.00 0.00 H new ATOM 0 HA SER A 4 -10.411 3.141 -3.106 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.910 4.807 -1.973 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.678 3.931 -3.282 1.00 0.00 H new ATOM 0 HG SER A 4 -14.020 4.032 -1.388 1.00 0.00 H new ATOM 59 N SER A 5 -10.921 2.203 0.012 1.00 0.00 N ATOM 60 CA SER A 5 -10.326 2.108 1.334 1.00 0.00 C ATOM 61 C SER A 5 -9.220 1.075 1.310 1.00 0.00 C ATOM 62 O SER A 5 -8.076 1.346 1.670 1.00 0.00 O ATOM 63 CB SER A 5 -11.398 1.720 2.352 1.00 0.00 C ATOM 64 OG SER A 5 -12.219 0.676 1.847 1.00 0.00 O ATOM 0 H SER A 5 -11.816 1.722 -0.077 1.00 0.00 H new ATOM 0 HA SER A 5 -9.905 3.072 1.621 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.925 1.400 3.281 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.012 2.589 2.590 1.00 0.00 H new ATOM 0 HG SER A 5 -12.897 0.442 2.514 1.00 0.00 H new ATOM 70 N GLU A 6 -9.581 -0.101 0.839 1.00 0.00 N ATOM 71 CA GLU A 6 -8.654 -1.201 0.703 1.00 0.00 C ATOM 72 C GLU A 6 -7.583 -0.832 -0.311 1.00 0.00 C ATOM 73 O GLU A 6 -6.424 -1.231 -0.204 1.00 0.00 O ATOM 74 CB GLU A 6 -9.441 -2.455 0.294 1.00 0.00 C ATOM 75 CG GLU A 6 -8.661 -3.486 -0.514 1.00 0.00 C ATOM 76 CD GLU A 6 -8.762 -3.245 -2.010 1.00 0.00 C ATOM 77 OE1 GLU A 6 -9.317 -2.201 -2.417 1.00 0.00 O ATOM 78 OE2 GLU A 6 -8.301 -4.096 -2.795 1.00 0.00 O ATOM 0 H GLU A 6 -10.531 -0.320 0.539 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.149 -1.412 1.646 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.818 -2.936 1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.309 -2.144 -0.288 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.613 -3.461 -0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.035 -4.483 -0.283 1.00 0.00 H new ATOM 85 N THR A 7 -7.988 -0.059 -1.300 1.00 0.00 N ATOM 86 CA THR A 7 -7.094 0.366 -2.344 1.00 0.00 C ATOM 87 C THR A 7 -6.062 1.374 -1.837 1.00 0.00 C ATOM 88 O THR A 7 -4.874 1.254 -2.134 1.00 0.00 O ATOM 89 CB THR A 7 -7.887 0.956 -3.521 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.933 0.042 -3.891 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.986 1.215 -4.721 1.00 0.00 C ATOM 0 H THR A 7 -8.943 0.287 -1.397 1.00 0.00 H new ATOM 0 HA THR A 7 -6.550 -0.514 -2.687 1.00 0.00 H new ATOM 0 HB THR A 7 -8.313 1.909 -3.207 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.853 -0.778 -3.361 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.577 1.632 -5.536 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.203 1.920 -4.443 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.532 0.278 -5.044 1.00 0.00 H new ATOM 99 N THR A 8 -6.511 2.365 -1.075 1.00 0.00 N ATOM 100 CA THR A 8 -5.606 3.380 -0.551 1.00 0.00 C ATOM 101 C THR A 8 -4.618 2.780 0.455 1.00 0.00 C ATOM 102 O THR A 8 -3.450 3.173 0.496 1.00 0.00 O ATOM 103 CB THR A 8 -6.366 4.581 0.075 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.466 5.675 0.283 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.021 4.219 1.401 1.00 0.00 C ATOM 0 H THR A 8 -7.488 2.487 -0.808 1.00 0.00 H new ATOM 0 HA THR A 8 -5.041 3.762 -1.401 1.00 0.00 H new ATOM 0 HB THR A 8 -7.152 4.863 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.953 6.429 0.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.540 5.090 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.735 3.411 1.245 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.257 3.897 2.108 1.00 0.00 H new ATOM 113 N LEU A 9 -5.071 1.817 1.256 1.00 0.00 N ATOM 114 CA LEU A 9 -4.190 1.191 2.234 1.00 0.00 C ATOM 115 C LEU A 9 -3.147 0.326 1.537 1.00 0.00 C ATOM 116 O LEU A 9 -1.981 0.319 1.924 1.00 0.00 O ATOM 117 CB LEU A 9 -4.974 0.406 3.307 1.00 0.00 C ATOM 118 CG LEU A 9 -5.869 -0.745 2.829 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.077 -2.035 2.676 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.023 -0.948 3.799 1.00 0.00 C ATOM 0 H LEU A 9 -6.026 1.460 1.247 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.665 1.985 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.255 0.000 4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.598 1.114 3.852 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.267 -0.478 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.740 -2.831 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.281 -1.889 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.642 -2.311 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.652 -1.767 3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.630 -1.188 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.615 -0.035 3.856 1.00 0.00 H new ATOM 132 N THR A 10 -3.555 -0.373 0.486 1.00 0.00 N ATOM 133 CA THR A 10 -2.636 -1.208 -0.269 1.00 0.00 C ATOM 134 C THR A 10 -1.640 -0.328 -1.019 1.00 0.00 C ATOM 135 O THR A 10 -0.496 -0.720 -1.273 1.00 0.00 O ATOM 136 CB THR A 10 -3.394 -2.116 -1.260 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.354 -2.906 -0.549 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.442 -3.038 -2.010 1.00 0.00 C ATOM 0 H THR A 10 -4.514 -0.377 0.139 1.00 0.00 H new ATOM 0 HA THR A 10 -2.100 -1.849 0.431 1.00 0.00 H new ATOM 0 HB THR A 10 -3.896 -1.477 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.229 -2.466 -0.582 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.009 -3.664 -2.699 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.723 -2.441 -2.570 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.912 -3.671 -1.298 1.00 0.00 H new ATOM 146 N MET A 11 -2.089 0.874 -1.355 1.00 0.00 N ATOM 147 CA MET A 11 -1.269 1.833 -2.067 1.00 0.00 C ATOM 148 C MET A 11 -0.163 2.352 -1.174 1.00 0.00 C ATOM 149 O MET A 11 1.001 2.381 -1.568 1.00 0.00 O ATOM 150 CB MET A 11 -2.134 2.991 -2.571 1.00 0.00 C ATOM 151 CG MET A 11 -1.403 3.980 -3.474 1.00 0.00 C ATOM 152 SD MET A 11 -1.099 3.340 -5.135 1.00 0.00 S ATOM 153 CE MET A 11 0.309 2.263 -4.859 1.00 0.00 C ATOM 0 H MET A 11 -3.029 1.207 -1.141 1.00 0.00 H new ATOM 0 HA MET A 11 -0.814 1.335 -2.923 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.985 2.582 -3.115 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.534 3.530 -1.712 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.989 4.896 -3.547 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.451 4.246 -3.015 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.994 2.336 -5.704 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.824 2.564 -3.947 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.035 1.234 -4.758 1.00 0.00 H new ATOM 163 N PHE A 12 -0.522 2.742 0.037 1.00 0.00 N ATOM 164 CA PHE A 12 0.462 3.244 0.969 1.00 0.00 C ATOM 165 C PHE A 12 1.406 2.120 1.349 1.00 0.00 C ATOM 166 O PHE A 12 2.602 2.334 1.527 1.00 0.00 O ATOM 167 CB PHE A 12 -0.211 3.898 2.196 1.00 0.00 C ATOM 168 CG PHE A 12 -0.509 3.005 3.386 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.507 2.374 4.092 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.811 2.842 3.824 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.227 1.593 5.195 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.098 2.069 4.935 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.077 1.443 5.619 1.00 0.00 C ATOM 0 H PHE A 12 -1.478 2.720 0.392 1.00 0.00 H new ATOM 0 HA PHE A 12 1.047 4.032 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.429 4.712 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.149 4.346 1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.532 2.496 3.773 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.616 3.326 3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.028 1.100 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.120 1.956 5.266 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.298 0.837 6.485 1.00 0.00 H new ATOM 183 N LEU A 13 0.856 0.915 1.468 1.00 0.00 N ATOM 184 CA LEU A 13 1.644 -0.245 1.825 1.00 0.00 C ATOM 185 C LEU A 13 2.733 -0.494 0.795 1.00 0.00 C ATOM 186 O LEU A 13 3.876 -0.762 1.148 1.00 0.00 O ATOM 187 CB LEU A 13 0.758 -1.486 1.966 1.00 0.00 C ATOM 188 CG LEU A 13 -0.033 -1.584 3.272 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.010 -2.748 3.217 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.911 -1.743 4.454 1.00 0.00 C ATOM 0 H LEU A 13 -0.135 0.723 1.321 1.00 0.00 H new ATOM 0 HA LEU A 13 2.114 -0.045 2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.055 -1.506 1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.386 -2.372 1.874 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.600 -0.662 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.564 -2.803 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.707 -2.600 2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.461 -3.677 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.332 -1.811 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.502 -2.650 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.577 -0.881 4.507 1.00 0.00 H new ATOM 202 N LYS A 14 2.377 -0.390 -0.477 1.00 0.00 N ATOM 203 CA LYS A 14 3.340 -0.596 -1.548 1.00 0.00 C ATOM 204 C LYS A 14 4.457 0.434 -1.477 1.00 0.00 C ATOM 205 O LYS A 14 5.634 0.081 -1.547 1.00 0.00 O ATOM 206 CB LYS A 14 2.649 -0.545 -2.913 1.00 0.00 C ATOM 207 CG LYS A 14 2.610 -1.886 -3.646 1.00 0.00 C ATOM 208 CD LYS A 14 1.623 -2.874 -3.024 1.00 0.00 C ATOM 209 CE LYS A 14 2.135 -3.476 -1.720 1.00 0.00 C ATOM 210 NZ LYS A 14 3.434 -4.184 -1.898 1.00 0.00 N ATOM 0 H LYS A 14 1.433 -0.165 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 14 3.780 -1.585 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.628 -0.188 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.162 0.184 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.339 -1.717 -4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.607 -2.326 -3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.676 -2.367 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.421 -3.675 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.253 -2.686 -0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.394 -4.173 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.718 -4.620 -0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.330 -4.923 -2.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.162 -3.504 -2.198 1.00 0.00 H new ATOM 224 N GLU A 15 4.078 1.694 -1.328 1.00 0.00 N ATOM 225 CA GLU A 15 5.044 2.782 -1.242 1.00 0.00 C ATOM 226 C GLU A 15 5.935 2.639 -0.013 1.00 0.00 C ATOM 227 O GLU A 15 7.149 2.810 -0.095 1.00 0.00 O ATOM 228 CB GLU A 15 4.328 4.133 -1.219 1.00 0.00 C ATOM 229 CG GLU A 15 3.483 4.389 -2.456 1.00 0.00 C ATOM 230 CD GLU A 15 4.268 4.203 -3.739 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.268 4.926 -3.934 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.888 3.325 -4.543 1.00 0.00 O ATOM 0 H GLU A 15 3.104 1.991 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 15 5.679 2.732 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.691 4.183 -0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.069 4.927 -1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.628 3.713 -2.455 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.087 5.404 -2.419 1.00 0.00 H new ATOM 239 N MET A 16 5.331 2.319 1.128 1.00 0.00 N ATOM 240 CA MET A 16 6.082 2.159 2.371 1.00 0.00 C ATOM 241 C MET A 16 7.122 1.055 2.244 1.00 0.00 C ATOM 242 O MET A 16 8.273 1.226 2.647 1.00 0.00 O ATOM 243 CB MET A 16 5.146 1.860 3.545 1.00 0.00 C ATOM 244 CG MET A 16 4.323 3.058 3.991 1.00 0.00 C ATOM 245 SD MET A 16 5.342 4.446 4.532 1.00 0.00 S ATOM 246 CE MET A 16 6.218 3.714 5.914 1.00 0.00 C ATOM 0 H MET A 16 4.327 2.166 1.218 1.00 0.00 H new ATOM 0 HA MET A 16 6.595 3.101 2.565 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.471 1.051 3.263 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.738 1.503 4.388 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.685 3.381 3.168 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.665 2.757 4.806 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.633 4.503 6.541 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.529 3.108 6.502 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.026 3.085 5.541 1.00 0.00 H new ATOM 256 N GLN A 17 6.715 -0.070 1.674 1.00 0.00 N ATOM 257 CA GLN A 17 7.622 -1.196 1.488 1.00 0.00 C ATOM 258 C GLN A 17 8.711 -0.843 0.482 1.00 0.00 C ATOM 259 O GLN A 17 9.853 -1.261 0.624 1.00 0.00 O ATOM 260 CB GLN A 17 6.862 -2.442 1.029 1.00 0.00 C ATOM 261 CG GLN A 17 5.742 -2.855 1.972 1.00 0.00 C ATOM 262 CD GLN A 17 5.159 -4.211 1.626 1.00 0.00 C ATOM 263 OE1 GLN A 17 4.610 -4.409 0.537 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.275 -5.156 2.547 1.00 0.00 N ATOM 0 H GLN A 17 5.767 -0.228 1.333 1.00 0.00 H new ATOM 0 HA GLN A 17 8.089 -1.415 2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.443 -2.258 0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.565 -3.269 0.929 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.122 -2.877 2.994 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.951 -2.105 1.942 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.736 -4.950 3.433 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.904 -6.089 2.370 1.00 0.00 H new ATOM 273 N LEU A 18 8.345 -0.064 -0.529 1.00 0.00 N ATOM 274 CA LEU A 18 9.288 0.356 -1.558 1.00 0.00 C ATOM 275 C LEU A 18 10.329 1.314 -0.979 1.00 0.00 C ATOM 276 O LEU A 18 11.513 1.235 -1.304 1.00 0.00 O ATOM 277 CB LEU A 18 8.539 1.030 -2.713 1.00 0.00 C ATOM 278 CG LEU A 18 9.410 1.491 -3.884 1.00 0.00 C ATOM 279 CD1 LEU A 18 10.066 0.302 -4.569 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.581 2.292 -4.877 1.00 0.00 C ATOM 0 H LEU A 18 7.397 0.291 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 18 9.804 -0.527 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.790 0.335 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.002 1.894 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 18 10.199 2.134 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.680 0.653 -5.398 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.693 -0.230 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.296 -0.370 -4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.214 2.613 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.771 1.671 -5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.163 3.167 -4.379 1.00 0.00 H new ATOM 292 N LYS A 19 9.875 2.226 -0.127 1.00 0.00 N ATOM 293 CA LYS A 19 10.761 3.206 0.491 1.00 0.00 C ATOM 294 C LYS A 19 11.700 2.554 1.500 1.00 0.00 C ATOM 295 O LYS A 19 12.846 2.975 1.642 1.00 0.00 O ATOM 296 CB LYS A 19 9.954 4.318 1.170 1.00 0.00 C ATOM 297 CG LYS A 19 9.112 5.144 0.206 1.00 0.00 C ATOM 298 CD LYS A 19 9.953 5.733 -0.918 1.00 0.00 C ATOM 299 CE LYS A 19 10.993 6.709 -0.391 1.00 0.00 C ATOM 300 NZ LYS A 19 11.882 7.208 -1.474 1.00 0.00 N ATOM 0 H LYS A 19 8.897 2.307 0.152 1.00 0.00 H new ATOM 0 HA LYS A 19 11.366 3.642 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.300 3.873 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.639 4.981 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.326 4.519 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.620 5.949 0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.451 4.929 -1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.303 6.243 -1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.492 7.552 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.594 6.221 0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.577 7.871 -1.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.379 6.406 -1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.312 7.696 -2.194 1.00 0.00 H new ATOM 314 N GLY A 20 11.211 1.533 2.190 1.00 0.00 N ATOM 315 CA GLY A 20 12.022 0.841 3.174 1.00 0.00 C ATOM 316 C GLY A 20 12.421 -0.538 2.703 1.00 0.00 C ATOM 317 O GLY A 20 12.486 -1.480 3.491 1.00 0.00 O ATOM 0 H GLY A 20 10.264 1.170 2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.917 1.426 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.468 0.759 4.109 1.00 0.00 H new ATOM 321 N LEU A 21 12.669 -0.647 1.408 1.00 0.00 N ATOM 322 CA LEU A 21 13.058 -1.914 0.799 1.00 0.00 C ATOM 323 C LEU A 21 14.545 -2.220 1.051 1.00 0.00 C ATOM 324 O LEU A 21 14.872 -3.302 1.540 1.00 0.00 O ATOM 325 CB LEU A 21 12.744 -1.891 -0.711 1.00 0.00 C ATOM 326 CG LEU A 21 12.612 -3.258 -1.405 1.00 0.00 C ATOM 327 CD1 LEU A 21 13.970 -3.921 -1.595 1.00 0.00 C ATOM 328 CD2 LEU A 21 11.681 -4.167 -0.617 1.00 0.00 C ATOM 0 H LEU A 21 12.608 0.132 0.752 1.00 0.00 H new ATOM 0 HA LEU A 21 12.479 -2.713 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.814 -1.342 -0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.529 -1.327 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 21 12.184 -3.089 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.839 -4.884 -2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.604 -3.282 -2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.440 -4.072 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.599 -5.130 -1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.081 -4.316 0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.695 -3.707 -0.550 1.00 0.00 H new ATOM 340 N PRO A 22 15.474 -1.292 0.716 1.00 0.00 N ATOM 341 CA PRO A 22 16.908 -1.505 0.916 1.00 0.00 C ATOM 342 C PRO A 22 17.345 -1.223 2.351 1.00 0.00 C ATOM 343 O PRO A 22 18.206 -1.970 2.864 1.00 0.00 O ATOM 344 CB PRO A 22 17.568 -0.503 -0.048 1.00 0.00 C ATOM 345 CG PRO A 22 16.449 0.213 -0.738 1.00 0.00 C ATOM 346 CD PRO A 22 15.232 0.024 0.117 1.00 0.00 C ATOM 347 OXT PRO A 22 16.839 -0.246 2.945 1.00 0.00 O ATOM 0 HA PRO A 22 17.188 -2.542 0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.203 0.198 0.494 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.204 -1.017 -0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 22 16.680 1.272 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 22 16.288 -0.191 -1.737 1.00 0.00 H new ATOM 0 HD2 PRO A 22 15.140 0.804 0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 22 14.315 0.041 -0.471 1.00 0.00 H new TER 355 PRO A 22