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+ 141:sc= 1.09 (180deg=0) USER MOD Set 1.2: A 17 GLN : amide:sc= 0.956 K(o=2,f=-14!) USER MOD Single : A 1 GLY N :NH3+ 153:sc= 0.84 (180deg=-0.572!) USER MOD Single : A 3 LYS NZ :NH3+ -154:sc= -0.728! (180deg=-2.65!) USER MOD Single : A 4 SER OG : rot 180:sc= -0.478 USER MOD Single : A 5 SER OG : rot 170:sc= -0.15 USER MOD Single : A 7 THR OG1 : rot -160:sc= -1.39 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0144 USER MOD Single : A 10 THR OG1 : rot 79:sc= 0.595 USER MOD Single : A 11 MET CE :methyl -142:sc= -2.11! (180deg=-4.99!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 141:sc= 0.599 (180deg=-1.78!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.533 -2.300 1.758 1.00 0.00 N ATOM 2 CA GLY A 1 -13.763 -0.879 2.104 1.00 0.00 C ATOM 3 C GLY A 1 -14.515 -0.162 1.011 1.00 0.00 C ATOM 4 O GLY A 1 -15.462 -0.707 0.451 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.679 -2.642 2.243 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.352 -2.867 2.058 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.407 -2.391 0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.325 -0.816 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.806 -0.385 2.274 1.00 0.00 H new ATOM 10 N VAL A 2 -14.101 1.054 0.703 1.00 0.00 N ATOM 11 CA VAL A 2 -14.755 1.828 -0.332 1.00 0.00 C ATOM 12 C VAL A 2 -13.695 2.607 -1.111 1.00 0.00 C ATOM 13 O VAL A 2 -13.862 3.781 -1.456 1.00 0.00 O ATOM 14 CB VAL A 2 -15.837 2.753 0.291 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.219 3.797 1.212 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.710 3.400 -0.777 1.00 0.00 C ATOM 0 H VAL A 2 -13.317 1.524 1.155 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.272 1.170 -1.031 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.485 2.123 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.006 4.426 1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.686 3.298 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.523 4.415 0.646 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.454 4.039 -0.301 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.088 4.000 -1.441 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.214 2.625 -1.354 1.00 0.00 H new ATOM 26 N LYS A 3 -12.585 1.908 -1.374 1.00 0.00 N ATOM 27 CA LYS A 3 -11.426 2.452 -2.093 1.00 0.00 C ATOM 28 C LYS A 3 -10.608 3.355 -1.172 1.00 0.00 C ATOM 29 O LYS A 3 -9.400 3.173 -1.017 1.00 0.00 O ATOM 30 CB LYS A 3 -11.834 3.210 -3.369 1.00 0.00 C ATOM 31 CG LYS A 3 -12.247 2.306 -4.527 1.00 0.00 C ATOM 32 CD LYS A 3 -13.715 1.890 -4.457 1.00 0.00 C ATOM 33 CE LYS A 3 -14.657 2.977 -4.974 1.00 0.00 C ATOM 34 NZ LYS A 3 -14.684 4.186 -4.102 1.00 0.00 N ATOM 0 H LYS A 3 -12.464 0.936 -1.090 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.812 1.607 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.661 3.879 -3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.000 3.835 -3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.065 2.823 -5.469 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.621 1.414 -4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.860 0.981 -5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.973 1.651 -3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.351 3.267 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.665 2.570 -5.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.595 4.674 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.563 3.901 -3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.912 4.828 -4.374 1.00 0.00 H new ATOM 48 N SER A 4 -11.285 4.302 -0.544 1.00 0.00 N ATOM 49 CA SER A 4 -10.665 5.239 0.386 1.00 0.00 C ATOM 50 C SER A 4 -10.476 4.613 1.770 1.00 0.00 C ATOM 51 O SER A 4 -10.334 5.315 2.768 1.00 0.00 O ATOM 52 CB SER A 4 -11.556 6.472 0.487 1.00 0.00 C ATOM 53 OG SER A 4 -12.906 6.095 0.712 1.00 0.00 O ATOM 0 H SER A 4 -12.288 4.446 -0.664 1.00 0.00 H new ATOM 0 HA SER A 4 -9.677 5.510 0.015 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.211 7.111 1.300 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.484 7.056 -0.431 1.00 0.00 H new ATOM 0 HG SER A 4 -13.464 6.898 0.776 1.00 0.00 H new ATOM 59 N SER A 5 -10.482 3.292 1.814 1.00 0.00 N ATOM 60 CA SER A 5 -10.324 2.551 3.055 1.00 0.00 C ATOM 61 C SER A 5 -10.033 1.105 2.726 1.00 0.00 C ATOM 62 O SER A 5 -10.555 0.183 3.354 1.00 0.00 O ATOM 63 CB SER A 5 -11.600 2.654 3.880 1.00 0.00 C ATOM 64 OG SER A 5 -12.750 2.383 3.086 1.00 0.00 O ATOM 0 H SER A 5 -10.597 2.702 0.990 1.00 0.00 H new ATOM 0 HA SER A 5 -9.499 2.966 3.634 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.556 1.951 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.679 3.653 4.310 1.00 0.00 H new ATOM 0 HG SER A 5 -13.535 2.297 3.666 1.00 0.00 H new ATOM 70 N GLU A 6 -9.220 0.928 1.701 1.00 0.00 N ATOM 71 CA GLU A 6 -8.871 -0.395 1.223 1.00 0.00 C ATOM 72 C GLU A 6 -7.809 -0.285 0.137 1.00 0.00 C ATOM 73 O GLU A 6 -6.700 -0.806 0.267 1.00 0.00 O ATOM 74 CB GLU A 6 -10.140 -1.037 0.671 1.00 0.00 C ATOM 75 CG GLU A 6 -9.986 -2.458 0.175 1.00 0.00 C ATOM 76 CD GLU A 6 -11.299 -2.990 -0.352 1.00 0.00 C ATOM 77 OE1 GLU A 6 -12.255 -2.186 -0.465 1.00 0.00 O ATOM 78 OE2 GLU A 6 -11.391 -4.196 -0.631 1.00 0.00 O ATOM 0 H GLU A 6 -8.787 1.691 1.181 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.465 -1.006 2.029 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -10.902 -1.023 1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.511 -0.422 -0.149 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.233 -2.493 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.630 -3.094 0.986 1.00 0.00 H new ATOM 85 N THR A 7 -8.157 0.422 -0.926 1.00 0.00 N ATOM 86 CA THR A 7 -7.255 0.638 -2.041 1.00 0.00 C ATOM 87 C THR A 7 -6.090 1.520 -1.611 1.00 0.00 C ATOM 88 O THR A 7 -4.928 1.184 -1.829 1.00 0.00 O ATOM 89 CB THR A 7 -8.006 1.304 -3.204 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.219 0.586 -3.468 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.155 1.355 -4.465 1.00 0.00 C ATOM 0 H THR A 7 -9.071 0.861 -1.038 1.00 0.00 H new ATOM 0 HA THR A 7 -6.869 -0.327 -2.370 1.00 0.00 H new ATOM 0 HB THR A 7 -8.236 2.329 -2.913 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.531 0.793 -4.373 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.719 1.833 -5.266 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.248 1.927 -4.269 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.887 0.342 -4.764 1.00 0.00 H new ATOM 99 N THR A 8 -6.420 2.637 -0.973 1.00 0.00 N ATOM 100 CA THR A 8 -5.423 3.576 -0.478 1.00 0.00 C ATOM 101 C THR A 8 -4.471 2.889 0.495 1.00 0.00 C ATOM 102 O THR A 8 -3.276 3.179 0.531 1.00 0.00 O ATOM 103 CB THR A 8 -6.107 4.761 0.226 1.00 0.00 C ATOM 104 OG1 THR A 8 -7.199 4.278 1.024 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.621 5.775 -0.786 1.00 0.00 C ATOM 0 H THR A 8 -7.383 2.916 -0.785 1.00 0.00 H new ATOM 0 HA THR A 8 -4.853 3.943 -1.331 1.00 0.00 H new ATOM 0 HB THR A 8 -5.373 5.255 0.862 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.634 5.032 1.474 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.100 6.602 -0.261 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.787 6.154 -1.377 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.345 5.296 -1.446 1.00 0.00 H new ATOM 113 N LEU A 9 -5.022 1.968 1.271 1.00 0.00 N ATOM 114 CA LEU A 9 -4.253 1.210 2.248 1.00 0.00 C ATOM 115 C LEU A 9 -3.197 0.373 1.548 1.00 0.00 C ATOM 116 O LEU A 9 -2.016 0.428 1.885 1.00 0.00 O ATOM 117 CB LEU A 9 -5.184 0.299 3.058 1.00 0.00 C ATOM 118 CG LEU A 9 -5.947 0.952 4.224 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.526 2.307 3.837 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.059 0.029 4.686 1.00 0.00 C ATOM 0 H LEU A 9 -6.012 1.725 1.242 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.761 1.909 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.914 -0.136 2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.592 -0.524 3.458 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.239 1.116 5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.056 2.733 4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.718 2.977 3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.218 2.182 3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.598 0.494 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.747 -0.153 3.861 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.632 -0.917 5.018 1.00 0.00 H new ATOM 132 N THR A 10 -3.633 -0.383 0.555 1.00 0.00 N ATOM 133 CA THR A 10 -2.742 -1.229 -0.217 1.00 0.00 C ATOM 134 C THR A 10 -1.726 -0.380 -0.984 1.00 0.00 C ATOM 135 O THR A 10 -0.593 -0.804 -1.232 1.00 0.00 O ATOM 136 CB THR A 10 -3.550 -2.097 -1.203 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.632 -2.733 -0.508 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.674 -3.161 -1.853 1.00 0.00 C ATOM 0 H THR A 10 -4.609 -0.427 0.263 1.00 0.00 H new ATOM 0 HA THR A 10 -2.205 -1.880 0.472 1.00 0.00 H new ATOM 0 HB THR A 10 -3.937 -1.446 -1.987 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.365 -2.094 -0.390 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.274 -3.755 -2.542 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.863 -2.680 -2.400 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.257 -3.810 -1.083 1.00 0.00 H new ATOM 146 N MET A 11 -2.145 0.825 -1.349 1.00 0.00 N ATOM 147 CA MET A 11 -1.299 1.746 -2.087 1.00 0.00 C ATOM 148 C MET A 11 -0.191 2.290 -1.212 1.00 0.00 C ATOM 149 O MET A 11 0.966 2.337 -1.626 1.00 0.00 O ATOM 150 CB MET A 11 -2.138 2.896 -2.657 1.00 0.00 C ATOM 151 CG MET A 11 -1.375 3.832 -3.591 1.00 0.00 C ATOM 152 SD MET A 11 -1.187 3.177 -5.265 1.00 0.00 S ATOM 153 CE MET A 11 0.038 1.891 -5.025 1.00 0.00 C ATOM 0 H MET A 11 -3.076 1.187 -1.142 1.00 0.00 H new ATOM 0 HA MET A 11 -0.841 1.198 -2.911 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.987 2.477 -3.197 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.543 3.479 -1.830 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.895 4.789 -3.639 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.388 4.027 -3.172 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.717 1.871 -5.878 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.604 2.093 -4.115 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.460 0.926 -4.936 1.00 0.00 H new ATOM 163 N PHE A 12 -0.537 2.691 -0.001 1.00 0.00 N ATOM 164 CA PHE A 12 0.452 3.221 0.908 1.00 0.00 C ATOM 165 C PHE A 12 1.396 2.106 1.328 1.00 0.00 C ATOM 166 O PHE A 12 2.588 2.323 1.519 1.00 0.00 O ATOM 167 CB PHE A 12 -0.223 3.922 2.107 1.00 0.00 C ATOM 168 CG PHE A 12 -0.481 3.082 3.342 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.566 2.529 4.069 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.772 2.891 3.799 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.328 1.795 5.214 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.019 2.167 4.949 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.968 1.617 5.658 1.00 0.00 C ATOM 0 H PHE A 12 -1.487 2.659 0.369 1.00 0.00 H new ATOM 0 HA PHE A 12 1.045 3.986 0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.399 4.769 2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.176 4.328 1.769 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.582 2.676 3.733 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.599 3.314 3.249 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.152 1.361 5.761 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.033 2.031 5.294 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.159 1.050 6.557 1.00 0.00 H new ATOM 183 N LEU A 13 0.849 0.903 1.461 1.00 0.00 N ATOM 184 CA LEU A 13 1.637 -0.249 1.853 1.00 0.00 C ATOM 185 C LEU A 13 2.766 -0.494 0.866 1.00 0.00 C ATOM 186 O LEU A 13 3.895 -0.770 1.262 1.00 0.00 O ATOM 187 CB LEU A 13 0.761 -1.498 1.964 1.00 0.00 C ATOM 188 CG LEU A 13 -0.131 -1.568 3.204 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.084 -2.748 3.104 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.720 -1.677 4.460 1.00 0.00 C ATOM 0 H LEU A 13 -0.139 0.705 1.302 1.00 0.00 H new ATOM 0 HA LEU A 13 2.068 -0.037 2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.128 -1.556 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.407 -2.376 1.952 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.720 -0.653 3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.712 -2.785 3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.712 -2.634 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.512 -3.672 3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.072 -1.726 5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.330 -2.579 4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.368 -0.804 4.537 1.00 0.00 H new ATOM 202 N LYS A 14 2.463 -0.379 -0.418 1.00 0.00 N ATOM 203 CA LYS A 14 3.473 -0.577 -1.444 1.00 0.00 C ATOM 204 C LYS A 14 4.486 0.556 -1.422 1.00 0.00 C ATOM 205 O LYS A 14 5.677 0.327 -1.611 1.00 0.00 O ATOM 206 CB LYS A 14 2.835 -0.707 -2.827 1.00 0.00 C ATOM 207 CG LYS A 14 2.044 -1.995 -3.026 1.00 0.00 C ATOM 208 CD LYS A 14 2.944 -3.224 -2.994 1.00 0.00 C ATOM 209 CE LYS A 14 3.254 -3.675 -1.576 1.00 0.00 C ATOM 210 NZ LYS A 14 4.150 -4.857 -1.573 1.00 0.00 N ATOM 0 H LYS A 14 1.534 -0.151 -0.772 1.00 0.00 H new ATOM 0 HA LYS A 14 3.995 -1.509 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.173 0.143 -2.992 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.618 -0.653 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.286 -2.080 -2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.518 -1.955 -3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.462 -4.039 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.876 -3.003 -3.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.723 -2.859 -1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.326 -3.917 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.839 -4.768 -0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.586 -5.720 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.654 -4.913 -2.481 1.00 0.00 H new ATOM 224 N GLU A 15 4.003 1.767 -1.170 1.00 0.00 N ATOM 225 CA GLU A 15 4.865 2.940 -1.100 1.00 0.00 C ATOM 226 C GLU A 15 5.876 2.755 0.030 1.00 0.00 C ATOM 227 O GLU A 15 7.081 2.923 -0.161 1.00 0.00 O ATOM 228 CB GLU A 15 4.011 4.196 -0.876 1.00 0.00 C ATOM 229 CG GLU A 15 4.656 5.500 -1.340 1.00 0.00 C ATOM 230 CD GLU A 15 5.633 6.081 -0.338 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.238 6.315 0.824 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.797 6.334 -0.709 1.00 0.00 O ATOM 0 H GLU A 15 3.015 1.962 -1.010 1.00 0.00 H new ATOM 0 HA GLU A 15 5.409 3.061 -2.037 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.062 4.071 -1.397 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.782 4.278 0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.175 5.324 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.874 6.232 -1.539 1.00 0.00 H new ATOM 239 N MET A 16 5.370 2.375 1.199 1.00 0.00 N ATOM 240 CA MET A 16 6.213 2.142 2.366 1.00 0.00 C ATOM 241 C MET A 16 7.171 0.982 2.137 1.00 0.00 C ATOM 242 O MET A 16 8.309 1.010 2.597 1.00 0.00 O ATOM 243 CB MET A 16 5.362 1.880 3.612 1.00 0.00 C ATOM 244 CG MET A 16 4.940 3.142 4.353 1.00 0.00 C ATOM 245 SD MET A 16 4.028 4.305 3.320 1.00 0.00 S ATOM 246 CE MET A 16 3.682 5.609 4.494 1.00 0.00 C ATOM 0 H MET A 16 4.375 2.221 1.363 1.00 0.00 H new ATOM 0 HA MET A 16 6.802 3.045 2.526 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.469 1.327 3.319 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.923 1.241 4.294 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.323 2.864 5.207 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.827 3.637 4.748 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.121 6.403 4.001 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.094 5.208 5.320 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.620 6.012 4.877 1.00 0.00 H new ATOM 256 N GLN A 17 6.713 -0.040 1.432 1.00 0.00 N ATOM 257 CA GLN A 17 7.551 -1.200 1.161 1.00 0.00 C ATOM 258 C GLN A 17 8.699 -0.852 0.222 1.00 0.00 C ATOM 259 O GLN A 17 9.821 -1.312 0.413 1.00 0.00 O ATOM 260 CB GLN A 17 6.728 -2.344 0.577 1.00 0.00 C ATOM 261 CG GLN A 17 5.849 -3.044 1.600 1.00 0.00 C ATOM 262 CD GLN A 17 5.975 -4.556 1.519 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.592 -5.160 0.525 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.520 -5.183 2.548 1.00 0.00 N ATOM 0 H GLN A 17 5.773 -0.092 1.039 1.00 0.00 H new ATOM 0 HA GLN A 17 7.974 -1.522 2.113 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.100 -1.956 -0.225 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.402 -3.074 0.129 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.122 -2.711 2.601 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.809 -2.758 1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.830 -4.653 3.362 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.631 -6.197 2.527 1.00 0.00 H new ATOM 273 N LEU A 18 8.411 -0.047 -0.788 1.00 0.00 N ATOM 274 CA LEU A 18 9.423 0.354 -1.757 1.00 0.00 C ATOM 275 C LEU A 18 10.488 1.242 -1.118 1.00 0.00 C ATOM 276 O LEU A 18 11.666 1.130 -1.436 1.00 0.00 O ATOM 277 CB LEU A 18 8.773 1.080 -2.938 1.00 0.00 C ATOM 278 CG LEU A 18 7.821 0.225 -3.779 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.178 1.058 -4.877 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.556 -0.967 -4.372 1.00 0.00 C ATOM 0 H LEU A 18 7.484 0.343 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 18 9.911 -0.551 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.224 1.941 -2.558 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.560 1.465 -3.586 1.00 0.00 H new ATOM 0 HG LEU A 18 7.031 -0.148 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.505 0.431 -5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.614 1.876 -4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.953 1.464 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.863 -1.563 -4.966 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.368 -0.614 -5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.964 -1.580 -3.568 1.00 0.00 H new ATOM 292 N LYS A 19 10.065 2.133 -0.231 1.00 0.00 N ATOM 293 CA LYS A 19 10.993 3.046 0.430 1.00 0.00 C ATOM 294 C LYS A 19 11.695 2.370 1.609 1.00 0.00 C ATOM 295 O LYS A 19 12.798 2.759 1.993 1.00 0.00 O ATOM 296 CB LYS A 19 10.253 4.308 0.891 1.00 0.00 C ATOM 297 CG LYS A 19 9.287 4.076 2.045 1.00 0.00 C ATOM 298 CD LYS A 19 8.119 5.050 2.009 1.00 0.00 C ATOM 299 CE LYS A 19 8.575 6.498 2.004 1.00 0.00 C ATOM 300 NZ LYS A 19 7.452 7.421 1.696 1.00 0.00 N ATOM 0 H LYS A 19 9.090 2.244 0.048 1.00 0.00 H new ATOM 0 HA LYS A 19 11.760 3.331 -0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.986 5.057 1.190 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.701 4.721 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.910 3.054 2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.819 4.181 2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.516 4.858 1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.478 4.877 2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.999 6.751 2.976 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.367 6.629 1.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.532 8.274 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.488 7.689 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.548 6.947 1.895 1.00 0.00 H new ATOM 314 N GLY A 20 11.035 1.377 2.191 1.00 0.00 N ATOM 315 CA GLY A 20 11.589 0.672 3.332 1.00 0.00 C ATOM 316 C GLY A 20 12.666 -0.322 2.950 1.00 0.00 C ATOM 317 O GLY A 20 13.678 -0.444 3.642 1.00 0.00 O ATOM 0 H GLY A 20 10.119 1.045 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.004 1.396 4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.787 0.148 3.852 1.00 0.00 H new ATOM 321 N LEU A 21 12.445 -1.041 1.860 1.00 0.00 N ATOM 322 CA LEU A 21 13.402 -2.035 1.403 1.00 0.00 C ATOM 323 C LEU A 21 14.407 -1.418 0.437 1.00 0.00 C ATOM 324 O LEU A 21 14.032 -0.911 -0.620 1.00 0.00 O ATOM 325 CB LEU A 21 12.682 -3.219 0.740 1.00 0.00 C ATOM 326 CG LEU A 21 12.048 -4.245 1.695 1.00 0.00 C ATOM 327 CD1 LEU A 21 13.068 -4.738 2.710 1.00 0.00 C ATOM 328 CD2 LEU A 21 10.827 -3.669 2.400 1.00 0.00 C ATOM 0 H LEU A 21 11.613 -0.954 1.277 1.00 0.00 H new ATOM 0 HA LEU A 21 13.944 -2.404 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.900 -2.825 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.395 -3.740 0.101 1.00 0.00 H new ATOM 0 HG LEU A 21 11.717 -5.093 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.598 -5.463 3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.901 -5.210 2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.437 -3.895 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.404 -4.420 3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.121 -2.794 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.081 -3.380 1.659 1.00 0.00 H new ATOM 340 N PRO A 22 15.698 -1.461 0.794 1.00 0.00 N ATOM 341 CA PRO A 22 16.775 -0.923 -0.023 1.00 0.00 C ATOM 342 C PRO A 22 17.279 -1.940 -1.045 1.00 0.00 C ATOM 343 O PRO A 22 17.820 -1.518 -2.089 1.00 0.00 O ATOM 344 CB PRO A 22 17.876 -0.601 1.002 1.00 0.00 C ATOM 345 CG PRO A 22 17.419 -1.178 2.313 1.00 0.00 C ATOM 346 CD PRO A 22 16.222 -2.042 2.024 1.00 0.00 C ATOM 347 OXT PRO A 22 17.142 -3.158 -0.784 1.00 0.00 O ATOM 0 HA PRO A 22 16.456 -0.060 -0.607 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.828 -1.035 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.028 0.475 1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.214 -1.764 2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 22 17.161 -0.384 3.014 1.00 0.00 H new ATOM 0 HD2 PRO A 22 16.500 -3.088 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 22 15.492 -2.006 2.832 1.00 0.00 H new TER 355 PRO A 22