USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 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= -0.0342 USER MOD Set 1.2: A 17 MET CE :methyl 153:sc= -1.07 (180deg=-1.47) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.377 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0092 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= -1.15 K(o=-1.1,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.082 3.597 -1.473 1.00 0.00 N ATOM 32 CA ASP A 3 7.445 3.721 -2.909 1.00 0.00 C ATOM 33 C ASP A 3 8.907 3.326 -3.108 1.00 0.00 C ATOM 34 O ASP A 3 9.719 4.121 -3.539 1.00 0.00 O ATOM 35 CB ASP A 3 7.251 5.169 -3.336 1.00 0.00 C ATOM 36 CG ASP A 3 7.693 5.343 -4.790 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.098 4.712 -5.649 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.618 6.104 -5.020 1.00 0.00 O ATOM 0 HA ASP A 3 6.814 3.064 -3.508 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.204 5.453 -3.228 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.829 5.829 -2.689 1.00 0.00 H new ATOM 43 N GLY A 4 9.256 2.111 -2.793 1.00 0.00 N ATOM 44 CA GLY A 4 10.675 1.690 -2.964 1.00 0.00 C ATOM 45 C GLY A 4 11.516 2.350 -1.874 1.00 0.00 C ATOM 46 O GLY A 4 11.476 1.949 -0.730 1.00 0.00 O ATOM 0 H GLY A 4 8.627 1.396 -2.428 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.758 0.605 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.039 1.980 -3.950 1.00 0.00 H new ATOM 50 N ILE A 5 12.268 3.366 -2.219 1.00 0.00 N ATOM 51 CA ILE A 5 13.111 4.061 -1.198 1.00 0.00 C ATOM 52 C ILE A 5 12.349 4.147 0.125 1.00 0.00 C ATOM 53 O ILE A 5 12.933 4.141 1.190 1.00 0.00 O ATOM 54 CB ILE A 5 13.466 5.464 -1.701 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.942 6.341 -0.530 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.240 6.091 -2.365 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.741 6.914 0.233 1.00 0.00 C ATOM 0 H ILE A 5 12.334 3.744 -3.164 1.00 0.00 H new ATOM 0 HA ILE A 5 14.031 3.499 -1.036 1.00 0.00 H new ATOM 0 HB ILE A 5 14.273 5.392 -2.431 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.562 5.751 0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.564 7.154 -0.906 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.491 7.089 -2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.925 5.472 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.429 6.159 -1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.095 7.532 1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.137 7.521 -0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.136 6.097 0.626 1.00 0.00 H new ATOM 69 N PHE A 6 11.049 4.213 0.068 1.00 0.00 N ATOM 70 CA PHE A 6 10.258 4.281 1.325 1.00 0.00 C ATOM 71 C PHE A 6 9.513 2.957 1.526 1.00 0.00 C ATOM 72 O PHE A 6 8.323 2.868 1.302 1.00 0.00 O ATOM 73 CB PHE A 6 9.251 5.425 1.231 1.00 0.00 C ATOM 74 CG PHE A 6 9.538 6.423 2.323 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.132 6.160 3.636 1.00 0.00 C ATOM 76 CD2 PHE A 6 10.213 7.610 2.021 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.401 7.088 4.649 1.00 0.00 C ATOM 78 CE2 PHE A 6 10.483 8.538 3.033 1.00 0.00 C ATOM 79 CZ PHE A 6 10.076 8.277 4.348 1.00 0.00 C ATOM 0 H PHE A 6 10.502 4.223 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 6 10.925 4.456 2.169 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.317 5.906 0.255 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.235 5.041 1.329 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.612 5.242 3.868 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.526 7.810 1.007 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.088 6.887 5.663 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.005 9.455 2.801 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.283 8.993 5.130 1.00 0.00 H new ATOM 89 N THR A 7 10.201 1.927 1.947 1.00 0.00 N ATOM 90 CA THR A 7 9.523 0.620 2.158 1.00 0.00 C ATOM 91 C THR A 7 10.530 -0.393 2.704 1.00 0.00 C ATOM 92 O THR A 7 11.352 -0.068 3.538 1.00 0.00 O ATOM 93 CB THR A 7 8.939 0.120 0.834 1.00 0.00 C ATOM 94 OG1 THR A 7 8.241 -1.097 1.057 1.00 0.00 O ATOM 95 CG2 THR A 7 10.063 -0.114 -0.175 1.00 0.00 C ATOM 0 H THR A 7 11.200 1.937 2.152 1.00 0.00 H new ATOM 0 HA THR A 7 8.712 0.742 2.876 1.00 0.00 H new ATOM 0 HB THR A 7 8.253 0.869 0.438 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.865 -1.418 0.211 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.640 -0.470 -1.115 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.597 0.820 -0.348 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.754 -0.860 0.217 1.00 0.00 H new ATOM 103 N ASP A 8 10.475 -1.619 2.257 1.00 0.00 N ATOM 104 CA ASP A 8 11.433 -2.631 2.777 1.00 0.00 C ATOM 105 C ASP A 8 12.570 -2.842 1.777 1.00 0.00 C ATOM 106 O ASP A 8 13.723 -2.634 2.096 1.00 0.00 O ATOM 107 CB ASP A 8 10.702 -3.952 3.009 1.00 0.00 C ATOM 108 CG ASP A 8 11.721 -5.056 3.299 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.688 -4.776 3.987 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.517 -6.163 2.827 1.00 0.00 O ATOM 0 H ASP A 8 9.813 -1.960 1.560 1.00 0.00 H new ATOM 0 HA ASP A 8 11.852 -2.275 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.009 -3.854 3.844 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.110 -4.211 2.131 1.00 0.00 H new ATOM 115 N SER A 9 12.256 -3.266 0.578 1.00 0.00 N ATOM 116 CA SER A 9 13.327 -3.500 -0.439 1.00 0.00 C ATOM 117 C SER A 9 14.415 -2.427 -0.310 1.00 0.00 C ATOM 118 O SER A 9 15.552 -2.716 -0.003 1.00 0.00 O ATOM 119 CB SER A 9 12.736 -3.438 -1.841 1.00 0.00 C ATOM 120 OG SER A 9 11.582 -2.607 -1.833 1.00 0.00 O ATOM 0 H SER A 9 11.306 -3.460 0.260 1.00 0.00 H new ATOM 0 HA SER A 9 13.761 -4.485 -0.267 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.474 -3.047 -2.541 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.473 -4.440 -2.181 1.00 0.00 H new ATOM 0 HG SER A 9 11.202 -2.566 -2.736 1.00 0.00 H new ATOM 126 N TYR A 10 14.075 -1.188 -0.538 1.00 0.00 N ATOM 127 CA TYR A 10 15.090 -0.107 -0.420 1.00 0.00 C ATOM 128 C TYR A 10 15.907 -0.324 0.857 1.00 0.00 C ATOM 129 O TYR A 10 17.121 -0.362 0.835 1.00 0.00 O ATOM 130 CB TYR A 10 14.366 1.252 -0.398 1.00 0.00 C ATOM 131 CG TYR A 10 14.557 1.970 0.925 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.661 2.811 1.116 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.628 1.792 1.957 1.00 0.00 C ATOM 134 CE1 TYR A 10 15.834 3.471 2.338 1.00 0.00 C ATOM 135 CE2 TYR A 10 13.802 2.452 3.179 1.00 0.00 C ATOM 136 CZ TYR A 10 14.905 3.292 3.369 1.00 0.00 C ATOM 137 OH TYR A 10 15.077 3.943 4.574 1.00 0.00 O ATOM 0 H TYR A 10 13.139 -0.879 -0.801 1.00 0.00 H new ATOM 0 HA TYR A 10 15.774 -0.123 -1.269 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.741 1.877 -1.208 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.302 1.100 -0.579 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.378 2.950 0.321 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.776 1.145 1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.685 4.119 2.485 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.085 2.313 3.975 1.00 0.00 H new ATOM 0 HH TYR A 10 14.342 3.710 5.179 1.00 0.00 H new ATOM 147 N SER A 11 15.244 -0.470 1.968 1.00 0.00 N ATOM 148 CA SER A 11 15.969 -0.687 3.245 1.00 0.00 C ATOM 149 C SER A 11 17.030 -1.768 3.031 1.00 0.00 C ATOM 150 O SER A 11 18.191 -1.585 3.339 1.00 0.00 O ATOM 151 CB SER A 11 14.969 -1.128 4.311 1.00 0.00 C ATOM 152 OG SER A 11 15.662 -1.417 5.519 1.00 0.00 O ATOM 0 H SER A 11 14.227 -0.448 2.045 1.00 0.00 H new ATOM 0 HA SER A 11 16.456 0.232 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.232 -0.343 4.481 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.424 -2.009 3.972 1.00 0.00 H new ATOM 0 HG SER A 11 15.021 -1.699 6.205 1.00 0.00 H new ATOM 158 N ARG A 12 16.642 -2.887 2.484 1.00 0.00 N ATOM 159 CA ARG A 12 17.627 -3.974 2.225 1.00 0.00 C ATOM 160 C ARG A 12 18.479 -3.585 1.017 1.00 0.00 C ATOM 161 O ARG A 12 19.577 -4.070 0.829 1.00 0.00 O ATOM 162 CB ARG A 12 16.883 -5.287 1.936 1.00 0.00 C ATOM 163 CG ARG A 12 16.281 -5.265 0.527 1.00 0.00 C ATOM 164 CD ARG A 12 15.967 -6.696 0.088 1.00 0.00 C ATOM 165 NE ARG A 12 16.850 -7.071 -1.053 1.00 0.00 N ATOM 166 CZ ARG A 12 16.372 -7.773 -2.044 1.00 0.00 C ATOM 167 NH1 ARG A 12 16.167 -9.053 -1.897 1.00 0.00 N ATOM 168 NH2 ARG A 12 16.100 -7.195 -3.182 1.00 0.00 N ATOM 0 H ARG A 12 15.683 -3.096 2.205 1.00 0.00 H new ATOM 0 HA ARG A 12 18.265 -4.115 3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.569 -6.129 2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.093 -5.434 2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.373 -4.662 0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.979 -4.803 -0.172 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.118 -7.384 0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.921 -6.776 -0.206 1.00 0.00 H new ATOM 0 HE ARG A 12 17.827 -6.779 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.380 -9.505 -1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.793 -9.602 -2.671 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.261 -6.194 -3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.726 -7.744 -3.956 1.00 0.00 H new ATOM 182 N TYR A 13 17.967 -2.711 0.195 1.00 0.00 N ATOM 183 CA TYR A 13 18.719 -2.275 -1.013 1.00 0.00 C ATOM 184 C TYR A 13 19.583 -1.055 -0.658 1.00 0.00 C ATOM 185 O TYR A 13 20.293 -0.524 -1.489 1.00 0.00 O ATOM 186 CB TYR A 13 17.697 -1.948 -2.126 1.00 0.00 C ATOM 187 CG TYR A 13 17.994 -0.618 -2.791 1.00 0.00 C ATOM 188 CD1 TYR A 13 17.814 0.577 -2.083 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.445 -0.586 -4.114 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.086 1.803 -2.700 1.00 0.00 C ATOM 191 CE2 TYR A 13 18.717 0.640 -4.732 1.00 0.00 C ATOM 192 CZ TYR A 13 18.538 1.835 -4.025 1.00 0.00 C ATOM 193 OH TYR A 13 18.806 3.044 -4.633 1.00 0.00 O ATOM 0 H TYR A 13 17.051 -2.277 0.311 1.00 0.00 H new ATOM 0 HA TYR A 13 19.385 -3.061 -1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 13 17.710 -2.740 -2.875 1.00 0.00 H new ATOM 0 HB3 TYR A 13 16.693 -1.926 -1.702 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.465 0.552 -1.061 1.00 0.00 H new ATOM 0 HD2 TYR A 13 18.584 -1.508 -4.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.947 2.725 -2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.065 0.664 -5.754 1.00 0.00 H new ATOM 0 HH TYR A 13 19.111 2.888 -5.551 1.00 0.00 H new ATOM 203 N ARG A 14 19.526 -0.608 0.567 1.00 0.00 N ATOM 204 CA ARG A 14 20.342 0.574 0.968 1.00 0.00 C ATOM 205 C ARG A 14 21.653 0.101 1.599 1.00 0.00 C ATOM 206 O ARG A 14 22.714 0.241 1.024 1.00 0.00 O ATOM 207 CB ARG A 14 19.561 1.412 1.982 1.00 0.00 C ATOM 208 CG ARG A 14 20.026 2.868 1.908 1.00 0.00 C ATOM 209 CD ARG A 14 19.929 3.506 3.294 1.00 0.00 C ATOM 210 NE ARG A 14 20.775 4.732 3.337 1.00 0.00 N ATOM 211 CZ ARG A 14 20.296 5.839 3.836 1.00 0.00 C ATOM 212 NH1 ARG A 14 19.146 6.296 3.423 1.00 0.00 N ATOM 213 NH2 ARG A 14 20.967 6.488 4.748 1.00 0.00 N ATOM 0 H ARG A 14 18.950 -1.010 1.307 1.00 0.00 H new ATOM 0 HA ARG A 14 20.561 1.179 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.493 1.350 1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.714 1.021 2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.053 2.915 1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.412 3.421 1.198 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.893 3.758 3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.257 2.798 4.056 1.00 0.00 H new ATOM 0 HE ARG A 14 21.729 4.706 2.976 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.622 5.788 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.771 7.161 3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.866 6.130 5.071 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.593 7.353 5.138 1.00 0.00 H new ATOM 227 N LYS A 15 21.588 -0.456 2.779 1.00 0.00 N ATOM 228 CA LYS A 15 22.829 -0.936 3.452 1.00 0.00 C ATOM 229 C LYS A 15 23.729 -1.643 2.434 1.00 0.00 C ATOM 230 O LYS A 15 24.925 -1.432 2.401 1.00 0.00 O ATOM 231 CB LYS A 15 22.457 -1.915 4.567 1.00 0.00 C ATOM 232 CG LYS A 15 21.980 -1.135 5.794 1.00 0.00 C ATOM 233 CD LYS A 15 20.474 -0.891 5.690 1.00 0.00 C ATOM 234 CE LYS A 15 19.902 -0.625 7.083 1.00 0.00 C ATOM 235 NZ LYS A 15 19.893 0.842 7.346 1.00 0.00 N ATOM 0 H LYS A 15 20.727 -0.599 3.307 1.00 0.00 H new ATOM 0 HA LYS A 15 23.362 -0.084 3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.673 -2.591 4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.318 -2.531 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.207 -1.692 6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.509 -0.185 5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.277 -0.041 5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.985 -1.757 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.890 -1.024 7.154 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.500 -1.137 7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.504 1.022 8.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.864 1.210 7.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 19.304 1.319 6.633 1.00 0.00 H new ATOM 249 N GLN A 16 23.165 -2.480 1.606 1.00 0.00 N ATOM 250 CA GLN A 16 23.991 -3.199 0.592 1.00 0.00 C ATOM 251 C GLN A 16 24.988 -2.224 -0.038 1.00 0.00 C ATOM 252 O GLN A 16 26.158 -2.521 -0.177 1.00 0.00 O ATOM 253 CB GLN A 16 23.087 -3.776 -0.502 1.00 0.00 C ATOM 254 CG GLN A 16 22.321 -4.982 0.046 1.00 0.00 C ATOM 255 CD GLN A 16 23.301 -5.957 0.702 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.449 -6.037 0.311 1.00 0.00 O ATOM 257 NE2 GLN A 16 22.895 -6.706 1.690 1.00 0.00 N ATOM 0 H GLN A 16 22.169 -2.697 1.587 1.00 0.00 H new ATOM 0 HA GLN A 16 24.529 -4.011 1.080 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.387 -3.015 -0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.686 -4.074 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.577 -4.654 0.772 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.781 -5.480 -0.760 1.00 0.00 H new ATOM 0 HE21 GLN A 16 21.932 -6.639 2.018 1.00 0.00 H new ATOM 0 HE22 GLN A 16 23.541 -7.359 2.134 1.00 0.00 H new ATOM 266 N MET A 17 24.535 -1.062 -0.421 1.00 0.00 N ATOM 267 CA MET A 17 25.458 -0.070 -1.041 1.00 0.00 C ATOM 268 C MET A 17 26.761 -0.017 -0.246 1.00 0.00 C ATOM 269 O MET A 17 27.777 -0.533 -0.669 1.00 0.00 O ATOM 270 CB MET A 17 24.801 1.312 -1.038 1.00 0.00 C ATOM 271 CG MET A 17 23.545 1.283 -1.912 1.00 0.00 C ATOM 272 SD MET A 17 22.933 2.971 -2.144 1.00 0.00 S ATOM 273 CE MET A 17 21.507 2.554 -3.178 1.00 0.00 C ATOM 0 H MET A 17 23.566 -0.757 -0.331 1.00 0.00 H new ATOM 0 HA MET A 17 25.672 -0.368 -2.068 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.541 1.601 -0.019 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.500 2.059 -1.413 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.771 0.831 -2.878 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.777 0.667 -1.444 1.00 0.00 H new ATOM 0 HE1 MET A 17 20.735 3.314 -3.056 1.00 0.00 H new ATOM 0 HE2 MET A 17 21.815 2.513 -4.223 1.00 0.00 H new ATOM 0 HE3 MET A 17 21.112 1.584 -2.878 1.00 0.00 H new ATOM 283 N ALA A 18 26.742 0.602 0.901 1.00 0.00 N ATOM 284 CA ALA A 18 27.982 0.687 1.723 1.00 0.00 C ATOM 285 C ALA A 18 28.687 -0.667 1.720 1.00 0.00 C ATOM 286 O ALA A 18 29.833 -0.777 1.333 1.00 0.00 O ATOM 287 CB ALA A 18 27.618 1.071 3.158 1.00 0.00 C ATOM 0 H ALA A 18 25.921 1.053 1.305 1.00 0.00 H new ATOM 0 HA ALA A 18 28.646 1.443 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.525 1.133 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.115 2.038 3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.954 0.316 3.579 1.00 0.00 H new ATOM 293 N VAL A 19 28.005 -1.692 2.149 1.00 0.00 N ATOM 294 CA VAL A 19 28.623 -3.055 2.174 1.00 0.00 C ATOM 295 C VAL A 19 29.493 -3.248 0.921 1.00 0.00 C ATOM 296 O VAL A 19 30.655 -3.592 1.011 1.00 0.00 O ATOM 297 CB VAL A 19 27.513 -4.120 2.214 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.030 -5.450 1.653 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.063 -4.336 3.663 1.00 0.00 C ATOM 0 H VAL A 19 27.043 -1.648 2.485 1.00 0.00 H new ATOM 0 HA VAL A 19 29.249 -3.157 3.061 1.00 0.00 H new ATOM 0 HB VAL A 19 26.676 -3.774 1.608 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.234 -6.194 1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.350 -5.309 0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.874 -5.794 2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.277 -5.090 3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.910 -4.672 4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.682 -3.399 4.069 1.00 0.00 H new ATOM 309 N LYS A 20 28.942 -3.032 -0.245 1.00 0.00 N ATOM 310 CA LYS A 20 29.741 -3.206 -1.491 1.00 0.00 C ATOM 311 C LYS A 20 30.640 -1.984 -1.701 1.00 0.00 C ATOM 312 O LYS A 20 30.657 -1.392 -2.762 1.00 0.00 O ATOM 313 CB LYS A 20 28.794 -3.350 -2.684 1.00 0.00 C ATOM 314 CG LYS A 20 27.686 -4.347 -2.339 1.00 0.00 C ATOM 315 CD LYS A 20 26.626 -4.334 -3.441 1.00 0.00 C ATOM 316 CE LYS A 20 25.905 -2.985 -3.441 1.00 0.00 C ATOM 317 NZ LYS A 20 26.157 -2.287 -4.733 1.00 0.00 N ATOM 0 H LYS A 20 27.974 -2.743 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 20 30.359 -4.099 -1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.361 -2.382 -2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.345 -3.691 -3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.103 -5.348 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.234 -4.087 -1.382 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.092 -4.509 -4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.910 -5.141 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.835 -3.133 -3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.256 -2.373 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.667 -1.370 -4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.179 -2.134 -4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.801 -2.870 -5.518 1.00 0.00 H new