USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=11 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 1 GLY N :NH3+ -173:sc= 1.39 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 150:sc= 0.968 USER MOD Set 1.3: A 5 SER OG : rot 170:sc= 0.238 USER MOD Set 2.1: A 3 LYS NZ :NH3+ 139:sc= 0.963 (180deg=-0.831) USER MOD Set 2.2: A 7 THR OG1 : rot 18:sc= 0.44 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 75:sc= 1.27 USER MOD Single : A 11 MET CE :methyl -161:sc= -0.122 (180deg=-0.674) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= -0.448 (180deg=-0.48) USER MOD Single : A 16 MET CE :methyl -163:sc= -0.0815 (180deg=-0.494) USER MOD Single : A 17 GLN : amide:sc= -0.0135 X(o=-0.013,f=-0.03) USER MOD Single : A 19 LYS NZ :NH3+ 176:sc= -0.271 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.291 -0.007 0.565 1.00 0.00 N ATOM 2 CA GLY A 1 -16.074 -1.190 0.123 1.00 0.00 C ATOM 3 C GLY A 1 -15.274 -2.081 -0.801 1.00 0.00 C ATOM 4 O GLY A 1 -15.603 -2.219 -1.976 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.828 0.515 1.287 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.385 -0.321 0.967 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.112 0.614 -0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.391 -1.762 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.979 -0.857 -0.386 1.00 0.00 H new ATOM 10 N VAL A 2 -14.200 -2.658 -0.265 1.00 0.00 N ATOM 11 CA VAL A 2 -13.303 -3.525 -1.024 1.00 0.00 C ATOM 12 C VAL A 2 -12.512 -2.683 -2.015 1.00 0.00 C ATOM 13 O VAL A 2 -11.501 -2.084 -1.645 1.00 0.00 O ATOM 14 CB VAL A 2 -14.051 -4.672 -1.754 1.00 0.00 C ATOM 15 CG1 VAL A 2 -13.068 -5.614 -2.441 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.934 -5.444 -0.782 1.00 0.00 C ATOM 0 H VAL A 2 -13.927 -2.537 0.710 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.626 -4.004 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.686 -4.224 -2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.618 -6.409 -2.945 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.482 -5.058 -3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.401 -6.050 -1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.449 -6.243 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.317 -5.873 0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.668 -4.769 -0.343 1.00 0.00 H new ATOM 26 N LYS A 3 -12.988 -2.591 -3.250 1.00 0.00 N ATOM 27 CA LYS A 3 -12.327 -1.783 -4.270 1.00 0.00 C ATOM 28 C LYS A 3 -12.649 -0.300 -4.059 1.00 0.00 C ATOM 29 O LYS A 3 -12.954 0.439 -4.989 1.00 0.00 O ATOM 30 CB LYS A 3 -12.740 -2.261 -5.667 1.00 0.00 C ATOM 31 CG LYS A 3 -11.836 -1.757 -6.785 1.00 0.00 C ATOM 32 CD LYS A 3 -10.362 -1.932 -6.442 1.00 0.00 C ATOM 33 CE LYS A 3 -9.971 -3.394 -6.268 1.00 0.00 C ATOM 34 NZ LYS A 3 -8.552 -3.535 -5.839 1.00 0.00 N ATOM 0 H LYS A 3 -13.831 -3.067 -3.571 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.247 -1.902 -4.184 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.745 -3.351 -5.681 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.761 -1.935 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.062 -2.295 -7.706 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.043 -0.703 -6.973 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.754 -1.488 -7.231 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.139 -1.388 -5.524 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.623 -3.860 -5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.122 -3.926 -7.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.480 -4.280 -5.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.965 -3.790 -6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.218 -2.634 -5.441 1.00 0.00 H new ATOM 48 N SER A 4 -12.572 0.104 -2.802 1.00 0.00 N ATOM 49 CA SER A 4 -12.835 1.465 -2.373 1.00 0.00 C ATOM 50 C SER A 4 -12.432 1.592 -0.909 1.00 0.00 C ATOM 51 O SER A 4 -13.099 2.250 -0.111 1.00 0.00 O ATOM 52 CB SER A 4 -14.315 1.808 -2.558 1.00 0.00 C ATOM 53 OG SER A 4 -15.146 0.807 -1.994 1.00 0.00 O ATOM 0 H SER A 4 -12.319 -0.520 -2.036 1.00 0.00 H new ATOM 0 HA SER A 4 -12.257 2.164 -2.977 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.530 2.769 -2.091 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.537 1.913 -3.620 1.00 0.00 H new ATOM 0 HG SER A 4 -15.983 1.212 -1.686 1.00 0.00 H new ATOM 59 N SER A 5 -11.334 0.920 -0.576 1.00 0.00 N ATOM 60 CA SER A 5 -10.794 0.900 0.779 1.00 0.00 C ATOM 61 C SER A 5 -9.509 0.087 0.810 1.00 0.00 C ATOM 62 O SER A 5 -8.503 0.499 1.376 1.00 0.00 O ATOM 63 CB SER A 5 -11.812 0.294 1.758 1.00 0.00 C ATOM 64 OG SER A 5 -12.353 -0.927 1.265 1.00 0.00 O ATOM 0 H SER A 5 -10.791 0.371 -1.243 1.00 0.00 H new ATOM 0 HA SER A 5 -10.584 1.925 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.331 0.117 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.619 1.006 1.931 1.00 0.00 H new ATOM 0 HG SER A 5 -12.869 -1.366 1.973 1.00 0.00 H new ATOM 70 N GLU A 6 -9.569 -1.075 0.191 1.00 0.00 N ATOM 71 CA GLU A 6 -8.442 -1.988 0.127 1.00 0.00 C ATOM 72 C GLU A 6 -7.308 -1.428 -0.733 1.00 0.00 C ATOM 73 O GLU A 6 -6.132 -1.564 -0.401 1.00 0.00 O ATOM 74 CB GLU A 6 -8.961 -3.338 -0.388 1.00 0.00 C ATOM 75 CG GLU A 6 -7.998 -4.132 -1.264 1.00 0.00 C ATOM 76 CD GLU A 6 -8.163 -3.812 -2.744 1.00 0.00 C ATOM 77 OE1 GLU A 6 -8.963 -2.910 -3.084 1.00 0.00 O ATOM 78 OE2 GLU A 6 -7.499 -4.448 -3.581 1.00 0.00 O ATOM 0 H GLU A 6 -10.405 -1.416 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.009 -2.122 1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.231 -3.953 0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -9.875 -3.162 -0.954 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.973 -3.917 -0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.161 -5.198 -1.105 1.00 0.00 H new ATOM 85 N THR A 7 -7.665 -0.814 -1.842 1.00 0.00 N ATOM 86 CA THR A 7 -6.683 -0.261 -2.756 1.00 0.00 C ATOM 87 C THR A 7 -5.899 0.896 -2.136 1.00 0.00 C ATOM 88 O THR A 7 -4.686 0.978 -2.297 1.00 0.00 O ATOM 89 CB THR A 7 -7.358 0.211 -4.052 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.187 -0.838 -4.570 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.324 0.610 -5.098 1.00 0.00 C ATOM 0 H THR A 7 -8.633 -0.684 -2.135 1.00 0.00 H new ATOM 0 HA THR A 7 -5.977 -1.060 -2.980 1.00 0.00 H new ATOM 0 HB THR A 7 -7.966 1.086 -3.823 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.368 -1.492 -3.863 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.832 0.940 -6.004 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.709 1.422 -4.711 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.690 -0.246 -5.328 1.00 0.00 H new ATOM 99 N THR A 8 -6.588 1.790 -1.440 1.00 0.00 N ATOM 100 CA THR A 8 -5.926 2.937 -0.829 1.00 0.00 C ATOM 101 C THR A 8 -4.930 2.505 0.250 1.00 0.00 C ATOM 102 O THR A 8 -3.855 3.093 0.375 1.00 0.00 O ATOM 103 CB THR A 8 -6.939 3.965 -0.261 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.257 5.142 0.188 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.751 3.389 0.886 1.00 0.00 C ATOM 0 H THR A 8 -7.595 1.746 -1.285 1.00 0.00 H new ATOM 0 HA THR A 8 -5.369 3.432 -1.625 1.00 0.00 H new ATOM 0 HB THR A 8 -7.624 4.219 -1.070 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.909 5.782 0.542 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.447 4.143 1.253 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.308 2.520 0.537 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.081 3.091 1.692 1.00 0.00 H new ATOM 113 N LEU A 9 -5.273 1.474 1.017 1.00 0.00 N ATOM 114 CA LEU A 9 -4.377 0.994 2.061 1.00 0.00 C ATOM 115 C LEU A 9 -3.193 0.249 1.451 1.00 0.00 C ATOM 116 O LEU A 9 -2.053 0.417 1.881 1.00 0.00 O ATOM 117 CB LEU A 9 -5.129 0.141 3.107 1.00 0.00 C ATOM 118 CG LEU A 9 -5.862 -1.109 2.602 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.929 -2.309 2.542 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.058 -1.411 3.493 1.00 0.00 C ATOM 0 H LEU A 9 -6.152 0.962 0.937 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.981 1.858 2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.411 -0.172 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.858 0.782 3.603 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.215 -0.909 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.478 -3.179 2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.103 -2.094 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.537 -2.515 3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.571 -2.300 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.717 -1.585 4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.745 -0.565 3.480 1.00 0.00 H new ATOM 132 N THR A 10 -3.461 -0.553 0.430 1.00 0.00 N ATOM 133 CA THR A 10 -2.410 -1.300 -0.245 1.00 0.00 C ATOM 134 C THR A 10 -1.519 -0.354 -1.051 1.00 0.00 C ATOM 135 O THR A 10 -0.373 -0.673 -1.367 1.00 0.00 O ATOM 136 CB THR A 10 -3.004 -2.381 -1.174 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.945 -3.178 -0.446 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.917 -3.283 -1.743 1.00 0.00 C ATOM 0 H THR A 10 -4.396 -0.703 0.052 1.00 0.00 H new ATOM 0 HA THR A 10 -1.809 -1.795 0.518 1.00 0.00 H new ATOM 0 HB THR A 10 -3.501 -1.876 -2.003 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.775 -2.672 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.369 -4.033 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.211 -2.684 -2.318 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.392 -3.779 -0.927 1.00 0.00 H new ATOM 146 N MET A 11 -2.053 0.820 -1.370 1.00 0.00 N ATOM 147 CA MET A 11 -1.321 1.814 -2.133 1.00 0.00 C ATOM 148 C MET A 11 -0.220 2.422 -1.292 1.00 0.00 C ATOM 149 O MET A 11 0.931 2.493 -1.721 1.00 0.00 O ATOM 150 CB MET A 11 -2.273 2.907 -2.629 1.00 0.00 C ATOM 151 CG MET A 11 -1.591 3.997 -3.441 1.00 0.00 C ATOM 152 SD MET A 11 -2.745 5.263 -4.006 1.00 0.00 S ATOM 153 CE MET A 11 -3.827 4.299 -5.062 1.00 0.00 C ATOM 0 H MET A 11 -2.997 1.104 -1.108 1.00 0.00 H new ATOM 0 HA MET A 11 -0.868 1.324 -2.995 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.052 2.448 -3.238 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.766 3.362 -1.770 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.813 4.463 -2.836 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.098 3.548 -4.304 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.366 4.965 -5.735 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.233 3.595 -5.646 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.540 3.749 -4.447 1.00 0.00 H new ATOM 163 N PHE A 12 -0.570 2.842 -0.086 1.00 0.00 N ATOM 164 CA PHE A 12 0.409 3.431 0.800 1.00 0.00 C ATOM 165 C PHE A 12 1.372 2.359 1.278 1.00 0.00 C ATOM 166 O PHE A 12 2.558 2.612 1.474 1.00 0.00 O ATOM 167 CB PHE A 12 -0.262 4.182 1.975 1.00 0.00 C ATOM 168 CG PHE A 12 -0.916 3.346 3.063 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.201 2.391 3.777 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.247 3.553 3.396 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.797 1.657 4.782 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.846 2.824 4.409 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.120 1.874 5.100 1.00 0.00 C ATOM 0 H PHE A 12 -1.515 2.785 0.294 1.00 0.00 H new ATOM 0 HA PHE A 12 0.978 4.181 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.492 4.814 2.444 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.020 4.846 1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.839 2.221 3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.823 4.292 2.858 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.227 0.913 5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.882 2.998 4.659 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.588 1.302 5.888 1.00 0.00 H new ATOM 183 N LEU A 13 0.847 1.156 1.464 1.00 0.00 N ATOM 184 CA LEU A 13 1.648 0.045 1.927 1.00 0.00 C ATOM 185 C LEU A 13 2.667 -0.340 0.875 1.00 0.00 C ATOM 186 O LEU A 13 3.805 -0.682 1.191 1.00 0.00 O ATOM 187 CB LEU A 13 0.762 -1.156 2.271 1.00 0.00 C ATOM 188 CG LEU A 13 1.497 -2.353 2.876 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.081 -1.990 4.233 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.562 -3.548 2.996 1.00 0.00 C ATOM 0 H LEU A 13 -0.134 0.930 1.299 1.00 0.00 H new ATOM 0 HA LEU A 13 2.174 0.354 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.008 -0.831 2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.252 -1.483 1.365 1.00 0.00 H new ATOM 0 HG LEU A 13 2.317 -2.626 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.600 -2.854 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.784 -1.165 4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.278 -1.691 4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.102 -4.390 3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.280 -3.288 3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.193 -3.822 2.008 1.00 0.00 H new ATOM 202 N LYS A 14 2.256 -0.284 -0.381 1.00 0.00 N ATOM 203 CA LYS A 14 3.139 -0.636 -1.468 1.00 0.00 C ATOM 204 C LYS A 14 4.315 0.321 -1.538 1.00 0.00 C ATOM 205 O LYS A 14 5.452 -0.107 -1.744 1.00 0.00 O ATOM 206 CB LYS A 14 2.385 -0.663 -2.800 1.00 0.00 C ATOM 207 CG LYS A 14 2.954 -1.661 -3.802 1.00 0.00 C ATOM 208 CD LYS A 14 2.575 -3.103 -3.460 1.00 0.00 C ATOM 209 CE LYS A 14 3.184 -3.572 -2.143 1.00 0.00 C ATOM 210 NZ LYS A 14 4.674 -3.533 -2.170 1.00 0.00 N ATOM 0 H LYS A 14 1.319 0.001 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 14 3.524 -1.638 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.339 -0.906 -2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.406 0.334 -3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.590 -1.419 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.040 -1.569 -3.827 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.490 -3.186 -3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.904 -3.762 -4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.820 -2.943 -1.331 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.852 -4.589 -1.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.047 -3.892 -1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.023 -4.127 -2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.993 -2.553 -2.312 1.00 0.00 H new ATOM 224 N GLU A 15 4.039 1.605 -1.363 1.00 0.00 N ATOM 225 CA GLU A 15 5.081 2.617 -1.408 1.00 0.00 C ATOM 226 C GLU A 15 5.942 2.600 -0.147 1.00 0.00 C ATOM 227 O GLU A 15 7.167 2.632 -0.231 1.00 0.00 O ATOM 228 CB GLU A 15 4.483 4.009 -1.590 1.00 0.00 C ATOM 229 CG GLU A 15 5.548 5.086 -1.657 1.00 0.00 C ATOM 230 CD GLU A 15 5.036 6.460 -1.292 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.183 6.556 -0.394 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.571 7.449 -1.833 1.00 0.00 O ATOM 0 H GLU A 15 3.102 1.969 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 15 5.713 2.379 -2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.889 4.031 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.805 4.222 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.365 4.821 -0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.961 5.116 -2.665 1.00 0.00 H new ATOM 239 N MET A 16 5.301 2.565 1.018 1.00 0.00 N ATOM 240 CA MET A 16 6.026 2.566 2.290 1.00 0.00 C ATOM 241 C MET A 16 6.994 1.398 2.377 1.00 0.00 C ATOM 242 O MET A 16 8.141 1.563 2.789 1.00 0.00 O ATOM 243 CB MET A 16 5.058 2.547 3.474 1.00 0.00 C ATOM 244 CG MET A 16 4.423 3.899 3.757 1.00 0.00 C ATOM 245 SD MET A 16 5.640 5.164 4.184 1.00 0.00 S ATOM 246 CE MET A 16 6.303 4.503 5.711 1.00 0.00 C ATOM 0 H MET A 16 4.286 2.536 1.110 1.00 0.00 H new ATOM 0 HA MET A 16 6.605 3.488 2.334 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.271 1.818 3.279 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.590 2.211 4.364 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.861 4.222 2.881 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.709 3.797 4.574 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.831 5.290 6.249 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.488 4.126 6.328 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.994 3.690 5.486 1.00 0.00 H new ATOM 256 N GLN A 17 6.536 0.225 1.967 1.00 0.00 N ATOM 257 CA GLN A 17 7.374 -0.964 1.979 1.00 0.00 C ATOM 258 C GLN A 17 8.513 -0.812 0.974 1.00 0.00 C ATOM 259 O GLN A 17 9.619 -1.300 1.194 1.00 0.00 O ATOM 260 CB GLN A 17 6.536 -2.206 1.670 1.00 0.00 C ATOM 261 CG GLN A 17 5.604 -2.596 2.808 1.00 0.00 C ATOM 262 CD GLN A 17 6.333 -3.294 3.940 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.937 -4.343 3.744 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.281 -2.714 5.129 1.00 0.00 N ATOM 0 H GLN A 17 5.589 0.071 1.622 1.00 0.00 H new ATOM 0 HA GLN A 17 7.806 -1.084 2.972 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.946 -2.025 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.202 -3.041 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.112 -1.703 3.193 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.822 -3.251 2.425 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.767 -1.841 5.249 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.755 -3.140 5.925 1.00 0.00 H new ATOM 273 N LEU A 18 8.233 -0.108 -0.120 1.00 0.00 N ATOM 274 CA LEU A 18 9.228 0.136 -1.157 1.00 0.00 C ATOM 275 C LEU A 18 10.313 1.086 -0.651 1.00 0.00 C ATOM 276 O LEU A 18 11.477 0.945 -1.001 1.00 0.00 O ATOM 277 CB LEU A 18 8.561 0.714 -2.409 1.00 0.00 C ATOM 278 CG LEU A 18 9.486 0.915 -3.612 1.00 0.00 C ATOM 279 CD1 LEU A 18 10.047 -0.417 -4.084 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.740 1.611 -4.740 1.00 0.00 C ATOM 0 H LEU A 18 7.320 0.305 -0.310 1.00 0.00 H new ATOM 0 HA LEU A 18 9.695 -0.815 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.747 0.052 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.114 1.674 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 18 10.320 1.547 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.702 -0.253 -4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.614 -0.880 -3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.228 -1.074 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.410 1.748 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.889 1.002 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.386 2.583 -4.397 1.00 0.00 H new ATOM 292 N LYS A 19 9.916 2.054 0.177 1.00 0.00 N ATOM 293 CA LYS A 19 10.857 3.025 0.736 1.00 0.00 C ATOM 294 C LYS A 19 11.902 2.325 1.602 1.00 0.00 C ATOM 295 O LYS A 19 13.055 2.746 1.664 1.00 0.00 O ATOM 296 CB LYS A 19 10.129 4.074 1.590 1.00 0.00 C ATOM 297 CG LYS A 19 9.082 4.897 0.850 1.00 0.00 C ATOM 298 CD LYS A 19 8.485 5.957 1.766 1.00 0.00 C ATOM 299 CE LYS A 19 7.250 6.620 1.168 1.00 0.00 C ATOM 300 NZ LYS A 19 7.562 7.438 -0.039 1.00 0.00 N ATOM 0 H LYS A 19 8.949 2.186 0.475 1.00 0.00 H new ATOM 0 HA LYS A 19 11.346 3.522 -0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.646 3.568 2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.870 4.753 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.535 5.374 -0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.293 4.243 0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.222 5.501 2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.237 6.718 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.523 5.852 0.903 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.783 7.255 1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.679 7.810 -0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.181 8.230 0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.044 6.845 -0.745 1.00 0.00 H new ATOM 314 N GLY A 20 11.474 1.270 2.283 1.00 0.00 N ATOM 315 CA GLY A 20 12.365 0.531 3.155 1.00 0.00 C ATOM 316 C GLY A 20 13.190 -0.510 2.422 1.00 0.00 C ATOM 317 O GLY A 20 14.314 -0.811 2.828 1.00 0.00 O ATOM 0 H GLY A 20 10.520 0.911 2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.035 1.230 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.778 0.040 3.931 1.00 0.00 H new ATOM 321 N LEU A 21 12.626 -1.075 1.362 1.00 0.00 N ATOM 322 CA LEU A 21 13.309 -2.103 0.583 1.00 0.00 C ATOM 323 C LEU A 21 14.384 -1.495 -0.319 1.00 0.00 C ATOM 324 O LEU A 21 14.082 -0.691 -1.201 1.00 0.00 O ATOM 325 CB LEU A 21 12.294 -2.879 -0.264 1.00 0.00 C ATOM 326 CG LEU A 21 12.862 -4.064 -1.048 1.00 0.00 C ATOM 327 CD1 LEU A 21 13.377 -5.136 -0.099 1.00 0.00 C ATOM 328 CD2 LEU A 21 11.806 -4.636 -1.982 1.00 0.00 C ATOM 0 H LEU A 21 11.694 -0.839 1.020 1.00 0.00 H new ATOM 0 HA LEU A 21 13.798 -2.785 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.503 -3.244 0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.830 -2.188 -0.968 1.00 0.00 H new ATOM 0 HG LEU A 21 13.700 -3.711 -1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.777 -5.970 -0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.164 -4.718 0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.560 -5.488 0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.225 -5.478 -2.533 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.949 -4.974 -1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.486 -3.866 -2.684 1.00 0.00 H new ATOM 340 N PRO A 22 15.651 -1.879 -0.107 1.00 0.00 N ATOM 341 CA PRO A 22 16.779 -1.393 -0.891 1.00 0.00 C ATOM 342 C PRO A 22 17.006 -2.225 -2.153 1.00 0.00 C ATOM 343 O PRO A 22 16.500 -3.370 -2.207 1.00 0.00 O ATOM 344 CB PRO A 22 17.972 -1.541 0.068 1.00 0.00 C ATOM 345 CG PRO A 22 17.466 -2.298 1.263 1.00 0.00 C ATOM 346 CD PRO A 22 16.101 -2.823 0.910 1.00 0.00 C ATOM 347 OXT PRO A 22 17.700 -1.736 -3.069 1.00 0.00 O ATOM 0 HA PRO A 22 16.622 -0.373 -1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.792 -2.076 -0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.357 -0.565 0.362 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.140 -3.117 1.514 1.00 0.00 H new ATOM 0 HG3 PRO A 22 17.415 -1.648 2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 22 16.145 -3.842 0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 22 15.436 -2.836 1.773 1.00 0.00 H new TER 355 PRO A 22