USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl 142:sc= -0.345 (180deg=-0.421) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.366 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00363 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 :FLIP amide:sc= -0.896! C(o=-2.1!,f=-0.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.062 -1.343 -3.059 1.00 0.00 N ATOM 32 CA ASP A 3 7.622 -1.727 -4.381 1.00 0.00 C ATOM 33 C ASP A 3 9.149 -1.685 -4.344 1.00 0.00 C ATOM 34 O ASP A 3 9.783 -1.053 -5.164 1.00 0.00 O ATOM 35 CB ASP A 3 7.103 -0.749 -5.426 1.00 0.00 C ATOM 36 CG ASP A 3 7.352 -1.309 -6.828 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.678 -2.258 -7.194 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.213 -0.780 -7.511 1.00 0.00 O ATOM 0 HA ASP A 3 7.314 -2.743 -4.630 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.037 -0.576 -5.278 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.601 0.214 -5.315 1.00 0.00 H new ATOM 43 N GLY A 4 9.743 -2.360 -3.402 1.00 0.00 N ATOM 44 CA GLY A 4 11.237 -2.363 -3.322 1.00 0.00 C ATOM 45 C GLY A 4 11.717 -1.040 -2.725 1.00 0.00 C ATOM 46 O GLY A 4 11.586 -0.812 -1.540 1.00 0.00 O ATOM 0 H GLY A 4 9.266 -2.908 -2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.577 -3.196 -2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.665 -2.503 -4.315 1.00 0.00 H new ATOM 50 N ILE A 5 12.271 -0.170 -3.538 1.00 0.00 N ATOM 51 CA ILE A 5 12.760 1.148 -3.020 1.00 0.00 C ATOM 52 C ILE A 5 11.807 1.651 -1.936 1.00 0.00 C ATOM 53 O ILE A 5 12.208 2.318 -1.004 1.00 0.00 O ATOM 54 CB ILE A 5 12.837 2.156 -4.175 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.832 3.591 -3.630 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.640 1.960 -5.100 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.699 4.579 -4.790 1.00 0.00 C ATOM 0 H ILE A 5 12.405 -0.317 -4.538 1.00 0.00 H new ATOM 0 HA ILE A 5 13.755 1.031 -2.590 1.00 0.00 H new ATOM 0 HB ILE A 5 13.762 1.991 -4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.006 3.722 -2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.752 3.784 -3.078 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.693 2.675 -5.921 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.652 0.946 -5.501 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.718 2.118 -4.540 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.696 5.598 -4.402 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.539 4.454 -5.473 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.767 4.391 -5.323 1.00 0.00 H new ATOM 69 N PHE A 6 10.553 1.323 -2.041 1.00 0.00 N ATOM 70 CA PHE A 6 9.586 1.765 -1.004 1.00 0.00 C ATOM 71 C PHE A 6 9.150 0.551 -0.179 1.00 0.00 C ATOM 72 O PHE A 6 8.055 0.048 -0.331 1.00 0.00 O ATOM 73 CB PHE A 6 8.373 2.397 -1.680 1.00 0.00 C ATOM 74 CG PHE A 6 8.462 3.895 -1.539 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.602 4.473 -0.271 1.00 0.00 C ATOM 76 CD2 PHE A 6 8.410 4.706 -2.677 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.690 5.864 -0.143 1.00 0.00 C ATOM 78 CE2 PHE A 6 8.498 6.097 -2.550 1.00 0.00 C ATOM 79 CZ PHE A 6 8.638 6.677 -1.283 1.00 0.00 C ATOM 0 H PHE A 6 10.156 0.768 -2.799 1.00 0.00 H new ATOM 0 HA PHE A 6 10.052 2.501 -0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.341 2.119 -2.733 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.453 2.029 -1.225 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.642 3.846 0.607 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.302 4.259 -3.654 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.798 6.311 0.834 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.458 6.723 -3.429 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.706 7.750 -1.185 1.00 0.00 H new ATOM 89 N THR A 7 10.000 0.073 0.695 1.00 0.00 N ATOM 90 CA THR A 7 9.631 -1.106 1.523 1.00 0.00 C ATOM 91 C THR A 7 10.734 -1.358 2.551 1.00 0.00 C ATOM 92 O THR A 7 11.295 -0.433 3.105 1.00 0.00 O ATOM 93 CB THR A 7 9.458 -2.337 0.626 1.00 0.00 C ATOM 94 OG1 THR A 7 8.984 -3.425 1.408 1.00 0.00 O ATOM 95 CG2 THR A 7 10.796 -2.714 -0.014 1.00 0.00 C ATOM 0 H THR A 7 10.932 0.451 0.868 1.00 0.00 H new ATOM 0 HA THR A 7 8.690 -0.914 2.039 1.00 0.00 H new ATOM 0 HB THR A 7 8.740 -2.108 -0.162 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.871 -4.213 0.837 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.662 -3.590 -0.649 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.159 -1.881 -0.616 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.522 -2.940 0.767 1.00 0.00 H new ATOM 103 N ASP A 8 11.052 -2.594 2.822 1.00 0.00 N ATOM 104 CA ASP A 8 12.115 -2.870 3.823 1.00 0.00 C ATOM 105 C ASP A 8 13.431 -3.183 3.112 1.00 0.00 C ATOM 106 O ASP A 8 14.421 -2.507 3.311 1.00 0.00 O ATOM 107 CB ASP A 8 11.704 -4.060 4.690 1.00 0.00 C ATOM 108 CG ASP A 8 12.877 -4.472 5.581 1.00 0.00 C ATOM 109 OD1 ASP A 8 13.390 -3.617 6.284 1.00 0.00 O ATOM 110 OD2 ASP A 8 13.242 -5.635 5.546 1.00 0.00 O ATOM 0 H ASP A 8 10.625 -3.417 2.397 1.00 0.00 H new ATOM 0 HA ASP A 8 12.251 -1.991 4.453 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.843 -3.796 5.304 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.402 -4.896 4.059 1.00 0.00 H new ATOM 115 N SER A 9 13.453 -4.205 2.295 1.00 0.00 N ATOM 116 CA SER A 9 14.714 -4.564 1.577 1.00 0.00 C ATOM 117 C SER A 9 15.456 -3.291 1.152 1.00 0.00 C ATOM 118 O SER A 9 16.558 -3.028 1.587 1.00 0.00 O ATOM 119 CB SER A 9 14.389 -5.384 0.335 1.00 0.00 C ATOM 120 OG SER A 9 13.087 -5.048 -0.128 1.00 0.00 O ATOM 0 H SER A 9 12.654 -4.806 2.094 1.00 0.00 H new ATOM 0 HA SER A 9 15.343 -5.148 2.249 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.125 -5.190 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.441 -6.448 0.565 1.00 0.00 H new ATOM 0 HG SER A 9 12.878 -5.574 -0.928 1.00 0.00 H new ATOM 126 N TYR A 10 14.863 -2.496 0.302 1.00 0.00 N ATOM 127 CA TYR A 10 15.541 -1.248 -0.140 1.00 0.00 C ATOM 128 C TYR A 10 16.150 -0.544 1.076 1.00 0.00 C ATOM 129 O TYR A 10 17.310 -0.190 1.085 1.00 0.00 O ATOM 130 CB TYR A 10 14.516 -0.346 -0.856 1.00 0.00 C ATOM 131 CG TYR A 10 14.270 0.942 -0.089 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.279 0.990 0.899 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.035 2.082 -0.368 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.051 2.175 1.606 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.806 3.268 0.340 1.00 0.00 C ATOM 136 CZ TYR A 10 13.814 3.315 1.327 1.00 0.00 C ATOM 137 OH TYR A 10 13.590 4.484 2.024 1.00 0.00 O ATOM 0 H TYR A 10 13.941 -2.658 -0.103 1.00 0.00 H new ATOM 0 HA TYR A 10 16.346 -1.477 -0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.876 -0.110 -1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.576 -0.885 -0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.690 0.111 1.115 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.801 2.046 -1.129 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.286 2.211 2.367 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.395 4.147 0.125 1.00 0.00 H new ATOM 0 HH TYR A 10 14.206 5.177 1.707 1.00 0.00 H new ATOM 147 N SER A 11 15.374 -0.339 2.100 1.00 0.00 N ATOM 148 CA SER A 11 15.911 0.339 3.307 1.00 0.00 C ATOM 149 C SER A 11 17.223 -0.336 3.708 1.00 0.00 C ATOM 150 O SER A 11 18.235 0.311 3.893 1.00 0.00 O ATOM 151 CB SER A 11 14.887 0.227 4.434 1.00 0.00 C ATOM 152 OG SER A 11 15.421 0.810 5.616 1.00 0.00 O ATOM 0 H SER A 11 14.392 -0.611 2.153 1.00 0.00 H new ATOM 0 HA SER A 11 16.100 1.393 3.104 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.963 0.731 4.152 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.638 -0.819 4.612 1.00 0.00 H new ATOM 0 HG SER A 11 14.765 0.741 6.340 1.00 0.00 H new ATOM 158 N ARG A 12 17.218 -1.635 3.824 1.00 0.00 N ATOM 159 CA ARG A 12 18.469 -2.357 4.190 1.00 0.00 C ATOM 160 C ARG A 12 19.398 -2.388 2.974 1.00 0.00 C ATOM 161 O ARG A 12 20.596 -2.550 3.093 1.00 0.00 O ATOM 162 CB ARG A 12 18.128 -3.792 4.619 1.00 0.00 C ATOM 163 CG ARG A 12 17.790 -4.651 3.397 1.00 0.00 C ATOM 164 CD ARG A 12 17.884 -6.131 3.775 1.00 0.00 C ATOM 165 NE ARG A 12 19.305 -6.573 3.699 1.00 0.00 N ATOM 166 CZ ARG A 12 19.622 -7.803 3.998 1.00 0.00 C ATOM 167 NH1 ARG A 12 19.059 -8.393 5.017 1.00 0.00 N ATOM 168 NH2 ARG A 12 20.502 -8.444 3.277 1.00 0.00 N ATOM 0 H ARG A 12 16.401 -2.228 3.681 1.00 0.00 H new ATOM 0 HA ARG A 12 18.963 -1.846 5.017 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.971 -4.228 5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.283 -3.781 5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.786 -4.418 3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.477 -4.428 2.581 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.497 -6.285 4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.269 -6.729 3.102 1.00 0.00 H new ATOM 0 HE ARG A 12 20.030 -5.914 3.413 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.371 -7.893 5.580 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.307 -9.354 5.251 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.942 -7.983 2.480 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.750 -9.405 3.511 1.00 0.00 H new ATOM 182 N TYR A 13 18.842 -2.238 1.803 1.00 0.00 N ATOM 183 CA TYR A 13 19.668 -2.262 0.564 1.00 0.00 C ATOM 184 C TYR A 13 20.158 -0.839 0.253 1.00 0.00 C ATOM 185 O TYR A 13 20.944 -0.625 -0.649 1.00 0.00 O ATOM 186 CB TYR A 13 18.803 -2.834 -0.583 1.00 0.00 C ATOM 187 CG TYR A 13 18.873 -1.969 -1.826 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.285 -0.699 -1.831 1.00 0.00 C ATOM 189 CD2 TYR A 13 19.524 -2.444 -2.969 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.349 0.097 -2.981 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.589 -1.649 -4.119 1.00 0.00 C ATOM 192 CZ TYR A 13 19.002 -0.378 -4.125 1.00 0.00 C ATOM 193 OH TYR A 13 19.066 0.407 -5.258 1.00 0.00 O ATOM 0 H TYR A 13 17.843 -2.099 1.651 1.00 0.00 H new ATOM 0 HA TYR A 13 20.547 -2.894 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.139 -3.843 -0.823 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.767 -2.913 -0.253 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.782 -0.333 -0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.977 -3.425 -2.964 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.895 1.077 -2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 13 20.092 -2.016 -5.002 1.00 0.00 H new ATOM 0 HH TYR A 13 19.555 -0.071 -5.960 1.00 0.00 H new ATOM 203 N ARG A 14 19.696 0.132 0.992 1.00 0.00 N ATOM 204 CA ARG A 14 20.129 1.537 0.742 1.00 0.00 C ATOM 205 C ARG A 14 21.283 1.898 1.683 1.00 0.00 C ATOM 206 O ARG A 14 22.403 2.091 1.255 1.00 0.00 O ATOM 207 CB ARG A 14 18.953 2.484 0.992 1.00 0.00 C ATOM 208 CG ARG A 14 19.122 3.744 0.142 1.00 0.00 C ATOM 209 CD ARG A 14 18.324 4.891 0.764 1.00 0.00 C ATOM 210 NE ARG A 14 18.961 6.190 0.405 1.00 0.00 N ATOM 211 CZ ARG A 14 18.394 7.313 0.753 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.111 7.477 0.580 1.00 0.00 N ATOM 213 NH2 ARG A 14 19.110 8.271 1.274 1.00 0.00 N ATOM 0 H ARG A 14 19.036 0.013 1.760 1.00 0.00 H new ATOM 0 HA ARG A 14 20.463 1.633 -0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.014 1.988 0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.904 2.749 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.176 4.013 0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.778 3.558 -0.875 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.294 4.868 0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.288 4.778 1.848 1.00 0.00 H new ATOM 0 HE ARG A 14 19.840 6.201 -0.113 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.551 6.728 0.173 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.668 8.355 0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.113 8.142 1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.667 9.149 1.546 1.00 0.00 H new ATOM 227 N LYS A 15 21.014 1.995 2.960 1.00 0.00 N ATOM 228 CA LYS A 15 22.092 2.348 3.933 1.00 0.00 C ATOM 229 C LYS A 15 23.384 1.619 3.555 1.00 0.00 C ATOM 230 O LYS A 15 24.434 2.218 3.435 1.00 0.00 O ATOM 231 CB LYS A 15 21.676 1.931 5.349 1.00 0.00 C ATOM 232 CG LYS A 15 20.179 2.183 5.556 1.00 0.00 C ATOM 233 CD LYS A 15 19.806 3.563 5.010 1.00 0.00 C ATOM 234 CE LYS A 15 19.096 4.368 6.099 1.00 0.00 C ATOM 235 NZ LYS A 15 19.374 5.819 5.906 1.00 0.00 N ATOM 0 H LYS A 15 20.093 1.845 3.372 1.00 0.00 H new ATOM 0 HA LYS A 15 22.255 3.425 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.900 0.876 5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.252 2.492 6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.598 1.412 5.050 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.934 2.123 6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.702 4.089 4.680 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.158 3.458 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.022 4.184 6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.438 4.049 7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.891 6.367 6.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.399 5.987 5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 19.026 6.118 4.972 1.00 0.00 H new ATOM 249 N GLN A 16 23.315 0.329 3.368 1.00 0.00 N ATOM 250 CA GLN A 16 24.541 -0.436 2.999 1.00 0.00 C ATOM 251 C GLN A 16 25.304 0.323 1.911 1.00 0.00 C ATOM 252 O GLN A 16 26.519 0.329 1.880 1.00 0.00 O ATOM 253 CB GLN A 16 24.150 -1.821 2.471 1.00 0.00 C ATOM 254 CG GLN A 16 23.643 -2.691 3.624 1.00 0.00 C ATOM 255 CD GLN A 16 24.631 -2.622 4.791 1.00 0.00 C ATOM 256 OE1 GLN A 16 25.909 -2.540 4.544 1.00 0.00 O flip ATOM 257 NE2 GLN A 16 24.234 -2.645 5.939 1.00 0.00 N flip ATOM 0 H GLN A 16 22.465 -0.228 3.454 1.00 0.00 H new ATOM 0 HA GLN A 16 25.172 -0.551 3.880 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.377 -1.725 1.709 1.00 0.00 H new ATOM 0 HB3 GLN A 16 25.009 -2.295 1.996 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.659 -2.349 3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.528 -3.723 3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 16 23.234 -2.709 6.132 1.00 0.00 H new ATOM 0 HE22 GLN A 16 24.900 -2.600 6.710 1.00 0.00 H new ATOM 266 N MET A 17 24.600 0.962 1.017 1.00 0.00 N ATOM 267 CA MET A 17 25.281 1.720 -0.071 1.00 0.00 C ATOM 268 C MET A 17 26.466 2.497 0.502 1.00 0.00 C ATOM 269 O MET A 17 27.610 2.148 0.285 1.00 0.00 O ATOM 270 CB MET A 17 24.291 2.698 -0.709 1.00 0.00 C ATOM 271 CG MET A 17 23.171 1.916 -1.398 1.00 0.00 C ATOM 272 SD MET A 17 23.260 2.184 -3.186 1.00 0.00 S ATOM 273 CE MET A 17 21.913 1.067 -3.650 1.00 0.00 C ATOM 0 H MET A 17 23.581 0.992 0.993 1.00 0.00 H new ATOM 0 HA MET A 17 25.641 1.020 -0.825 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.873 3.357 0.052 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.805 3.331 -1.432 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.264 0.853 -1.174 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.201 2.238 -1.019 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.346 1.503 -4.472 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.327 0.108 -3.963 1.00 0.00 H new ATOM 0 HE3 MET A 17 21.254 0.916 -2.795 1.00 0.00 H new ATOM 283 N ALA A 18 26.203 3.549 1.227 1.00 0.00 N ATOM 284 CA ALA A 18 27.316 4.351 1.811 1.00 0.00 C ATOM 285 C ALA A 18 28.387 3.415 2.365 1.00 0.00 C ATOM 286 O ALA A 18 29.532 3.462 1.960 1.00 0.00 O ATOM 287 CB ALA A 18 26.774 5.230 2.938 1.00 0.00 C ATOM 0 H ALA A 18 25.265 3.889 1.441 1.00 0.00 H new ATOM 0 HA ALA A 18 27.753 4.981 1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.587 5.816 3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.012 5.901 2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.336 4.600 3.712 1.00 0.00 H new ATOM 293 N VAL A 19 28.019 2.571 3.288 1.00 0.00 N ATOM 294 CA VAL A 19 29.010 1.619 3.880 1.00 0.00 C ATOM 295 C VAL A 19 29.953 1.107 2.778 1.00 0.00 C ATOM 296 O VAL A 19 31.159 1.206 2.889 1.00 0.00 O ATOM 297 CB VAL A 19 28.264 0.439 4.527 1.00 0.00 C ATOM 298 CG1 VAL A 19 29.172 -0.794 4.593 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.841 0.819 5.950 1.00 0.00 C ATOM 0 H VAL A 19 27.073 2.497 3.661 1.00 0.00 H new ATOM 0 HA VAL A 19 29.599 2.130 4.642 1.00 0.00 H new ATOM 0 HB VAL A 19 27.386 0.209 3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.630 -1.620 5.053 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.476 -1.076 3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 19 30.056 -0.564 5.188 1.00 0.00 H new ATOM 0 HG21 VAL A 19 27.313 -0.017 6.408 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.725 1.057 6.541 1.00 0.00 H new ATOM 0 HG23 VAL A 19 27.184 1.688 5.914 1.00 0.00 H new ATOM 309 N LYS A 20 29.415 0.563 1.718 1.00 0.00 N ATOM 310 CA LYS A 20 30.284 0.052 0.622 1.00 0.00 C ATOM 311 C LYS A 20 30.712 1.215 -0.278 1.00 0.00 C ATOM 312 O LYS A 20 30.602 1.149 -1.486 1.00 0.00 O ATOM 313 CB LYS A 20 29.507 -0.973 -0.207 1.00 0.00 C ATOM 314 CG LYS A 20 28.234 -0.326 -0.757 1.00 0.00 C ATOM 315 CD LYS A 20 27.509 -1.318 -1.668 1.00 0.00 C ATOM 316 CE LYS A 20 26.196 -1.749 -1.011 1.00 0.00 C ATOM 317 NZ LYS A 20 25.723 -3.018 -1.633 1.00 0.00 N ATOM 0 H LYS A 20 28.413 0.451 1.566 1.00 0.00 H new ATOM 0 HA LYS A 20 31.168 -0.419 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.126 -1.337 -1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.252 -1.836 0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.582 -0.026 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.484 0.578 -1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.310 -0.860 -2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.139 -2.188 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.342 -1.889 0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.444 -0.970 -1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.831 -3.312 -1.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.569 -2.869 -2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.439 -3.760 -1.496 1.00 0.00 H new