USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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: A 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl -145:sc= -1.19 (180deg=-2.13) USER MOD Single : A 1 HIS : no HD1:sc= -3.98! C(o=-4!,f=-5.1!) USER MOD Single : A 1 HIS N :NH3+ -112:sc= 0.187 (180deg=-4.85!) USER MOD Single : A 2 SER OG : rot 8:sc= 0.557 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.367 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.855 K(o=-0.86,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.0368 (180deg=-0.223) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.097 2.016 1.476 1.00 0.00 N ATOM 2 CA HIS A 1 4.894 1.957 0.599 1.00 0.00 C ATOM 3 C HIS A 1 5.037 0.790 -0.385 1.00 0.00 C ATOM 4 O HIS A 1 4.737 -0.342 -0.061 1.00 0.00 O ATOM 5 CB HIS A 1 4.761 3.276 -0.170 1.00 0.00 C ATOM 6 CG HIS A 1 3.762 3.116 -1.284 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.863 2.062 -1.326 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.512 3.867 -2.406 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.122 2.207 -2.440 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.476 3.291 -3.134 1.00 0.00 N ATOM 0 H1 HIS A 1 5.829 1.769 2.450 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.811 1.343 1.132 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.492 2.978 1.459 1.00 0.00 H new ATOM 0 HA HIS A 1 4.002 1.805 1.207 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.443 4.071 0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.729 3.570 -0.576 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.040 4.768 -2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 1 1.336 1.528 -2.737 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.073 3.625 -4.010 1.00 0.00 H new ATOM 20 N SER A 2 5.493 1.053 -1.581 1.00 0.00 N ATOM 21 CA SER A 2 5.651 -0.045 -2.577 1.00 0.00 C ATOM 22 C SER A 2 6.314 0.502 -3.840 1.00 0.00 C ATOM 23 O SER A 2 6.061 0.035 -4.933 1.00 0.00 O ATOM 24 CB SER A 2 4.281 -0.597 -2.953 1.00 0.00 C ATOM 25 OG SER A 2 3.787 -1.407 -1.894 1.00 0.00 O ATOM 0 H SER A 2 5.762 1.980 -1.910 1.00 0.00 H new ATOM 0 HA SER A 2 6.265 -0.833 -2.141 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.589 0.222 -3.151 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.353 -1.183 -3.870 1.00 0.00 H new ATOM 0 HG SER A 2 4.374 -1.320 -1.114 1.00 0.00 H new ATOM 31 N ASP A 3 7.140 1.501 -3.712 1.00 0.00 N ATOM 32 CA ASP A 3 7.784 2.078 -4.924 1.00 0.00 C ATOM 33 C ASP A 3 9.306 2.059 -4.787 1.00 0.00 C ATOM 34 O ASP A 3 9.968 3.056 -4.994 1.00 0.00 O ATOM 35 CB ASP A 3 7.305 3.514 -5.093 1.00 0.00 C ATOM 36 CG ASP A 3 7.830 4.081 -6.414 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.396 3.610 -7.452 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.658 4.976 -6.364 1.00 0.00 O ATOM 0 H ASP A 3 7.396 1.941 -2.828 1.00 0.00 H new ATOM 0 HA ASP A 3 7.511 1.482 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.216 3.548 -5.079 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.654 4.124 -4.260 1.00 0.00 H new ATOM 43 N GLY A 4 9.868 0.934 -4.452 1.00 0.00 N ATOM 44 CA GLY A 4 11.355 0.863 -4.318 1.00 0.00 C ATOM 45 C GLY A 4 11.783 1.524 -3.008 1.00 0.00 C ATOM 46 O GLY A 4 11.621 0.960 -1.946 1.00 0.00 O ATOM 0 H GLY A 4 9.370 0.064 -4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.683 -0.176 -4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.831 1.363 -5.162 1.00 0.00 H new ATOM 50 N ILE A 5 12.332 2.715 -3.078 1.00 0.00 N ATOM 51 CA ILE A 5 12.776 3.418 -1.832 1.00 0.00 C ATOM 52 C ILE A 5 11.788 3.127 -0.703 1.00 0.00 C ATOM 53 O ILE A 5 12.154 3.064 0.454 1.00 0.00 O ATOM 54 CB ILE A 5 12.860 4.926 -2.097 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.870 5.697 -0.765 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.670 5.364 -2.949 1.00 0.00 C ATOM 57 CD1 ILE A 5 11.441 5.861 -0.232 1.00 0.00 C ATOM 0 H ILE A 5 12.491 3.230 -3.944 1.00 0.00 H new ATOM 0 HA ILE A 5 13.762 3.059 -1.537 1.00 0.00 H new ATOM 0 HB ILE A 5 13.783 5.145 -2.633 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.479 5.165 -0.034 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.326 6.676 -0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.732 6.436 -3.136 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.685 4.828 -3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.743 5.140 -2.421 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.465 6.408 0.710 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.843 6.413 -0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.998 4.878 -0.070 1.00 0.00 H new ATOM 69 N PHE A 6 10.544 2.927 -1.029 1.00 0.00 N ATOM 70 CA PHE A 6 9.546 2.614 0.026 1.00 0.00 C ATOM 71 C PHE A 6 9.134 1.143 -0.097 1.00 0.00 C ATOM 72 O PHE A 6 8.059 0.831 -0.570 1.00 0.00 O ATOM 73 CB PHE A 6 8.318 3.504 -0.149 1.00 0.00 C ATOM 74 CG PHE A 6 8.161 4.376 1.071 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.397 3.847 2.345 1.00 0.00 C ATOM 76 CD2 PHE A 6 7.780 5.713 0.927 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.252 4.658 3.477 1.00 0.00 C ATOM 78 CE2 PHE A 6 7.633 6.525 2.058 1.00 0.00 C ATOM 79 CZ PHE A 6 7.869 5.997 3.333 1.00 0.00 C ATOM 0 H PHE A 6 10.176 2.967 -1.979 1.00 0.00 H new ATOM 0 HA PHE A 6 9.982 2.794 1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.425 4.121 -1.041 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.427 2.892 -0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.691 2.814 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.599 6.120 -0.057 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.435 4.251 4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.338 7.558 1.947 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.756 6.623 4.206 1.00 0.00 H new ATOM 89 N THR A 7 9.977 0.235 0.322 1.00 0.00 N ATOM 90 CA THR A 7 9.624 -1.207 0.223 1.00 0.00 C ATOM 91 C THR A 7 10.727 -2.043 0.872 1.00 0.00 C ATOM 92 O THR A 7 11.284 -1.667 1.884 1.00 0.00 O ATOM 93 CB THR A 7 9.462 -1.603 -1.248 1.00 0.00 C ATOM 94 OG1 THR A 7 9.020 -2.951 -1.326 1.00 0.00 O ATOM 95 CG2 THR A 7 10.798 -1.461 -1.980 1.00 0.00 C ATOM 0 H THR A 7 10.892 0.432 0.727 1.00 0.00 H new ATOM 0 HA THR A 7 8.682 -1.388 0.741 1.00 0.00 H new ATOM 0 HB THR A 7 8.729 -0.947 -1.717 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.914 -3.207 -2.266 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.672 -1.745 -3.025 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.136 -0.426 -1.923 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.539 -2.111 -1.514 1.00 0.00 H new ATOM 103 N ASP A 8 11.047 -3.177 0.312 1.00 0.00 N ATOM 104 CA ASP A 8 12.108 -4.021 0.922 1.00 0.00 C ATOM 105 C ASP A 8 13.431 -3.812 0.186 1.00 0.00 C ATOM 106 O ASP A 8 14.414 -3.411 0.776 1.00 0.00 O ATOM 107 CB ASP A 8 11.702 -5.492 0.837 1.00 0.00 C ATOM 108 CG ASP A 8 12.853 -6.369 1.333 1.00 0.00 C ATOM 109 OD1 ASP A 8 13.358 -6.097 2.410 1.00 0.00 O ATOM 110 OD2 ASP A 8 13.210 -7.299 0.628 1.00 0.00 O ATOM 0 H ASP A 8 10.622 -3.552 -0.536 1.00 0.00 H new ATOM 0 HA ASP A 8 12.233 -3.737 1.967 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.810 -5.669 1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.450 -5.752 -0.191 1.00 0.00 H new ATOM 115 N SER A 9 13.466 -4.091 -1.093 1.00 0.00 N ATOM 116 CA SER A 9 14.735 -3.915 -1.863 1.00 0.00 C ATOM 117 C SER A 9 15.470 -2.658 -1.383 1.00 0.00 C ATOM 118 O SER A 9 16.566 -2.729 -0.868 1.00 0.00 O ATOM 119 CB SER A 9 14.427 -3.772 -3.348 1.00 0.00 C ATOM 120 OG SER A 9 13.133 -3.207 -3.512 1.00 0.00 O ATOM 0 H SER A 9 12.673 -4.432 -1.636 1.00 0.00 H new ATOM 0 HA SER A 9 15.364 -4.791 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.175 -3.139 -3.826 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.475 -4.746 -3.835 1.00 0.00 H new ATOM 0 HG SER A 9 12.936 -3.113 -4.467 1.00 0.00 H new ATOM 126 N TYR A 10 14.879 -1.505 -1.546 1.00 0.00 N ATOM 127 CA TYR A 10 15.553 -0.259 -1.092 1.00 0.00 C ATOM 128 C TYR A 10 16.143 -0.486 0.303 1.00 0.00 C ATOM 129 O TYR A 10 17.305 -0.232 0.548 1.00 0.00 O ATOM 130 CB TYR A 10 14.527 0.892 -1.087 1.00 0.00 C ATOM 131 CG TYR A 10 14.265 1.405 0.317 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.247 0.836 1.091 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.041 2.448 0.841 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.004 1.308 2.386 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.798 2.919 2.136 1.00 0.00 C ATOM 136 CZ TYR A 10 13.779 2.349 2.909 1.00 0.00 C ATOM 137 OH TYR A 10 13.539 2.814 4.186 1.00 0.00 O ATOM 0 H TYR A 10 13.962 -1.374 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 10 16.366 0.006 -1.767 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.893 1.708 -1.710 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.592 0.548 -1.529 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.649 0.032 0.689 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.827 2.888 0.245 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.218 0.868 2.982 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.397 3.722 2.539 1.00 0.00 H new ATOM 0 HH TYR A 10 14.167 3.537 4.394 1.00 0.00 H new ATOM 147 N SER A 11 15.346 -0.965 1.214 1.00 0.00 N ATOM 148 CA SER A 11 15.853 -1.214 2.588 1.00 0.00 C ATOM 149 C SER A 11 17.172 -1.982 2.494 1.00 0.00 C ATOM 150 O SER A 11 18.176 -1.583 3.049 1.00 0.00 O ATOM 151 CB SER A 11 14.817 -2.031 3.357 1.00 0.00 C ATOM 152 OG SER A 11 15.313 -2.320 4.657 1.00 0.00 O ATOM 0 H SER A 11 14.363 -1.195 1.065 1.00 0.00 H new ATOM 0 HA SER A 11 16.023 -0.273 3.111 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.881 -1.477 3.428 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.600 -2.957 2.825 1.00 0.00 H new ATOM 0 HG SER A 11 14.648 -2.843 5.152 1.00 0.00 H new ATOM 158 N ARG A 12 17.180 -3.071 1.776 1.00 0.00 N ATOM 159 CA ARG A 12 18.436 -3.856 1.622 1.00 0.00 C ATOM 160 C ARG A 12 19.372 -3.101 0.678 1.00 0.00 C ATOM 161 O ARG A 12 20.571 -3.295 0.678 1.00 0.00 O ATOM 162 CB ARG A 12 18.110 -5.238 1.035 1.00 0.00 C ATOM 163 CG ARG A 12 17.792 -5.125 -0.458 1.00 0.00 C ATOM 164 CD ARG A 12 17.901 -6.506 -1.106 1.00 0.00 C ATOM 165 NE ARG A 12 19.336 -6.838 -1.329 1.00 0.00 N ATOM 166 CZ ARG A 12 19.678 -8.045 -1.688 1.00 0.00 C ATOM 167 NH1 ARG A 12 19.043 -9.076 -1.202 1.00 0.00 N ATOM 168 NH2 ARG A 12 20.656 -8.221 -2.534 1.00 0.00 N ATOM 0 H ARG A 12 16.369 -3.451 1.288 1.00 0.00 H new ATOM 0 HA ARG A 12 18.916 -3.988 2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.955 -5.911 1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.260 -5.672 1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.788 -4.724 -0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.483 -4.431 -0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.438 -7.257 -0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.362 -6.518 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 12 20.051 -6.122 -1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.278 -8.939 -0.541 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.311 -10.019 -1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 12 21.153 -7.415 -2.914 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.924 -9.164 -2.815 1.00 0.00 H new ATOM 182 N TYR A 13 18.818 -2.242 -0.133 1.00 0.00 N ATOM 183 CA TYR A 13 19.645 -1.465 -1.095 1.00 0.00 C ATOM 184 C TYR A 13 20.094 -0.154 -0.431 1.00 0.00 C ATOM 185 O TYR A 13 20.788 0.646 -1.026 1.00 0.00 O ATOM 186 CB TYR A 13 18.795 -1.201 -2.359 1.00 0.00 C ATOM 187 CG TYR A 13 18.884 0.245 -2.805 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.288 1.254 -2.038 1.00 0.00 C ATOM 189 CD2 TYR A 13 19.558 0.570 -3.986 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.369 2.588 -2.452 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.640 1.904 -4.402 1.00 0.00 C ATOM 192 CZ TYR A 13 19.045 2.913 -3.634 1.00 0.00 C ATOM 193 OH TYR A 13 19.126 4.229 -4.044 1.00 0.00 O ATOM 0 H TYR A 13 17.818 -2.045 -0.169 1.00 0.00 H new ATOM 0 HA TYR A 13 20.540 -2.017 -1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.132 -1.852 -3.166 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.755 -1.456 -2.157 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.766 1.002 -1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 13 20.016 -0.209 -4.578 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.910 3.366 -1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 13 20.161 2.155 -5.314 1.00 0.00 H new ATOM 0 HH TYR A 13 19.630 4.280 -4.883 1.00 0.00 H new ATOM 203 N ARG A 14 19.704 0.069 0.795 1.00 0.00 N ATOM 204 CA ARG A 14 20.111 1.323 1.488 1.00 0.00 C ATOM 205 C ARG A 14 21.303 1.038 2.404 1.00 0.00 C ATOM 206 O ARG A 14 22.418 1.434 2.128 1.00 0.00 O ATOM 207 CB ARG A 14 18.939 1.849 2.321 1.00 0.00 C ATOM 208 CG ARG A 14 19.022 3.373 2.414 1.00 0.00 C ATOM 209 CD ARG A 14 18.329 3.845 3.694 1.00 0.00 C ATOM 210 NE ARG A 14 18.146 5.322 3.644 1.00 0.00 N ATOM 211 CZ ARG A 14 17.196 5.886 4.339 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.172 5.756 5.637 1.00 0.00 N ATOM 213 NH2 ARG A 14 16.270 6.579 3.735 1.00 0.00 N ATOM 0 H ARG A 14 19.122 -0.563 1.345 1.00 0.00 H new ATOM 0 HA ARG A 14 20.395 2.071 0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.994 1.553 1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.963 1.411 3.319 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.064 3.692 2.414 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.549 3.827 1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.363 3.352 3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.924 3.571 4.565 1.00 0.00 H new ATOM 0 HE ARG A 14 18.763 5.893 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.896 5.214 6.109 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.430 6.197 6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.289 6.680 2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.527 7.020 4.278 1.00 0.00 H new ATOM 227 N LYS A 15 21.079 0.354 3.493 1.00 0.00 N ATOM 228 CA LYS A 15 22.201 0.046 4.422 1.00 0.00 C ATOM 229 C LYS A 15 23.417 -0.418 3.616 1.00 0.00 C ATOM 230 O LYS A 15 24.514 0.074 3.791 1.00 0.00 O ATOM 231 CB LYS A 15 21.774 -1.064 5.386 1.00 0.00 C ATOM 232 CG LYS A 15 20.852 -0.483 6.460 1.00 0.00 C ATOM 233 CD LYS A 15 19.394 -0.647 6.025 1.00 0.00 C ATOM 234 CE LYS A 15 18.487 -0.622 7.257 1.00 0.00 C ATOM 235 NZ LYS A 15 18.213 0.791 7.643 1.00 0.00 N ATOM 0 H LYS A 15 20.168 -0.004 3.779 1.00 0.00 H new ATOM 0 HA LYS A 15 22.460 0.940 4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.260 -1.856 4.841 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.651 -1.514 5.850 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.018 -0.990 7.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.079 0.571 6.618 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.116 0.153 5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.268 -1.586 5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 15 17.552 -1.140 7.044 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.963 -1.150 8.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.597 0.809 8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.109 1.271 7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 17.742 1.281 6.856 1.00 0.00 H new ATOM 249 N GLN A 16 23.230 -1.362 2.735 1.00 0.00 N ATOM 250 CA GLN A 16 24.377 -1.858 1.919 1.00 0.00 C ATOM 251 C GLN A 16 25.189 -0.667 1.405 1.00 0.00 C ATOM 252 O GLN A 16 26.396 -0.734 1.281 1.00 0.00 O ATOM 253 CB GLN A 16 23.853 -2.667 0.728 1.00 0.00 C ATOM 254 CG GLN A 16 23.286 -4.003 1.218 1.00 0.00 C ATOM 255 CD GLN A 16 24.289 -4.672 2.160 1.00 0.00 C ATOM 256 OE1 GLN A 16 25.484 -4.562 1.972 1.00 0.00 O ATOM 257 NE2 GLN A 16 23.849 -5.368 3.173 1.00 0.00 N ATOM 0 H GLN A 16 22.334 -1.811 2.544 1.00 0.00 H new ATOM 0 HA GLN A 16 25.010 -2.494 2.537 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.080 -2.103 0.205 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.657 -2.843 0.014 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.340 -3.841 1.734 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.078 -4.655 0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.846 -5.460 3.331 1.00 0.00 H new ATOM 0 HE22 GLN A 16 24.509 -5.819 3.807 1.00 0.00 H new ATOM 266 N MET A 17 24.537 0.422 1.101 1.00 0.00 N ATOM 267 CA MET A 17 25.273 1.614 0.593 1.00 0.00 C ATOM 268 C MET A 17 26.512 1.860 1.453 1.00 0.00 C ATOM 269 O MET A 17 27.623 1.572 1.052 1.00 0.00 O ATOM 270 CB MET A 17 24.361 2.841 0.649 1.00 0.00 C ATOM 271 CG MET A 17 23.180 2.642 -0.303 1.00 0.00 C ATOM 272 SD MET A 17 23.518 3.484 -1.869 1.00 0.00 S ATOM 273 CE MET A 17 21.797 3.800 -2.330 1.00 0.00 C ATOM 0 H MET A 17 23.527 0.538 1.182 1.00 0.00 H new ATOM 0 HA MET A 17 25.579 1.435 -0.438 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.000 2.993 1.666 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.919 3.735 0.371 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.015 1.579 -0.478 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.268 3.037 0.145 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.690 3.723 -3.412 1.00 0.00 H new ATOM 0 HE2 MET A 17 21.151 3.066 -1.848 1.00 0.00 H new ATOM 0 HE3 MET A 17 21.512 4.802 -2.008 1.00 0.00 H new ATOM 283 N ALA A 18 26.333 2.391 2.630 1.00 0.00 N ATOM 284 CA ALA A 18 27.504 2.656 3.513 1.00 0.00 C ATOM 285 C ALA A 18 28.452 1.460 3.470 1.00 0.00 C ATOM 286 O ALA A 18 29.611 1.589 3.129 1.00 0.00 O ATOM 287 CB ALA A 18 27.022 2.877 4.947 1.00 0.00 C ATOM 0 H ALA A 18 25.427 2.653 3.019 1.00 0.00 H new ATOM 0 HA ALA A 18 28.028 3.547 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.878 3.071 5.593 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.345 3.731 4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.498 1.987 5.296 1.00 0.00 H new ATOM 293 N VAL A 19 27.963 0.301 3.812 1.00 0.00 N ATOM 294 CA VAL A 19 28.827 -0.920 3.790 1.00 0.00 C ATOM 295 C VAL A 19 29.748 -0.875 2.559 1.00 0.00 C ATOM 296 O VAL A 19 30.951 -0.993 2.673 1.00 0.00 O ATOM 297 CB VAL A 19 27.939 -2.176 3.741 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.712 -3.351 3.134 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.504 -2.550 5.162 1.00 0.00 C ATOM 0 H VAL A 19 27.000 0.143 4.107 1.00 0.00 H new ATOM 0 HA VAL A 19 29.440 -0.952 4.691 1.00 0.00 H new ATOM 0 HB VAL A 19 27.066 -1.963 3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.071 -4.232 3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.024 -3.097 2.121 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.591 -3.561 3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.875 -3.440 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.385 -2.752 5.771 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.942 -1.725 5.599 1.00 0.00 H new ATOM 309 N LYS A 20 29.194 -0.707 1.386 1.00 0.00 N ATOM 310 CA LYS A 20 30.044 -0.657 0.162 1.00 0.00 C ATOM 311 C LYS A 20 30.635 0.747 0.006 1.00 0.00 C ATOM 312 O LYS A 20 30.573 1.342 -1.052 1.00 0.00 O ATOM 313 CB LYS A 20 29.192 -0.990 -1.064 1.00 0.00 C ATOM 314 CG LYS A 20 28.310 -2.204 -0.761 1.00 0.00 C ATOM 315 CD LYS A 20 27.233 -2.335 -1.839 1.00 0.00 C ATOM 316 CE LYS A 20 26.285 -1.136 -1.765 1.00 0.00 C ATOM 317 NZ LYS A 20 26.483 -0.273 -2.963 1.00 0.00 N ATOM 0 H LYS A 20 28.192 -0.603 1.224 1.00 0.00 H new ATOM 0 HA LYS A 20 30.852 -1.383 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.572 -0.135 -1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.834 -1.199 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.917 -3.108 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.847 -2.094 0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.695 -2.386 -2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.676 -3.261 -1.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.251 -1.478 -1.717 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.474 -0.564 -0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.161 0.693 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.492 -0.255 -3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.934 -0.654 -3.760 1.00 0.00 H new HETATM 331 N LYN A 21 31.208 1.283 1.050 1.00 0.00 N HETATM 332 CA LYN A 21 31.801 2.646 0.958 1.00 0.00 C HETATM 333 CB LYN A 21 30.695 3.669 0.689 1.00 0.00 C HETATM 334 CG LYN A 21 31.296 5.075 0.656 1.00 0.00 C HETATM 335 CD LYN A 21 30.479 6.003 1.557 1.00 0.00 C HETATM 336 CE LYN A 21 31.183 7.356 1.671 1.00 0.00 C HETATM 337 NZ LYN A 21 31.721 7.522 3.050 1.00 0.00 N HETATM 338 C LYN A 21 32.504 2.987 2.272 1.00 0.00 C HETATM 339 O LYN A 21 33.678 2.723 2.438 1.00 0.00 O HETATM 340 NT LYN A 21 31.829 3.570 3.222 1.00 0.00 N HETATM 0 HZ3 LYN A 21 32.191 8.424 3.126 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 30.955 7.481 3.722 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 32.387 6.775 3.248 1.00 0.00 H new HETATM 0 HG3 LYN A 21 32.333 5.046 0.991 1.00 0.00 H new HETATM 0 HG2 LYN A 21 31.302 5.455 -0.365 1.00 0.00 H new HETATM 0 HE3 LYN A 21 31.992 7.419 0.944 1.00 0.00 H new HETATM 0 HE2 LYN A 21 30.485 8.161 1.442 1.00 0.00 H new HETATM 0 HD3 LYN A 21 29.478 6.136 1.147 1.00 0.00 H new HETATM 0 HD2 LYN A 21 30.363 5.558 2.545 1.00 0.00 H new HETATM 0 HB3 LYN A 21 30.205 3.449 -0.260 1.00 0.00 H new HETATM 0 HB2 LYN A 21 29.931 3.607 1.464 1.00 0.00 H new HETATM 0 HA LYN A 21 32.524 2.672 0.143 1.00 0.00 H new HETATM 0 H LYN A 21 31.193 4.328 3.471 1.00 0.00 H new TER 356 LYN A 21