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 16 GLN : amide:sc= -13.1! C(o=-12!,f=-31!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -109:sc= 0.86 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -139:sc= 0.191 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00812 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 8.150 5.202 -3.284 1.00 0.00 N ATOM 32 CA ASP A 3 8.909 5.882 -4.373 1.00 0.00 C ATOM 33 C ASP A 3 10.413 5.635 -4.190 1.00 0.00 C ATOM 34 O ASP A 3 11.142 6.519 -3.784 1.00 0.00 O ATOM 35 CB ASP A 3 8.640 7.384 -4.299 1.00 0.00 C ATOM 36 CG ASP A 3 8.991 8.034 -5.638 1.00 0.00 C ATOM 37 OD1 ASP A 3 8.145 8.027 -6.517 1.00 0.00 O ATOM 38 OD2 ASP A 3 10.099 8.529 -5.762 1.00 0.00 O ATOM 0 HA ASP A 3 8.592 5.488 -5.339 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.592 7.565 -4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.232 7.831 -3.500 1.00 0.00 H new ATOM 43 N GLY A 4 10.894 4.449 -4.473 1.00 0.00 N ATOM 44 CA GLY A 4 12.352 4.188 -4.291 1.00 0.00 C ATOM 45 C GLY A 4 12.650 4.092 -2.797 1.00 0.00 C ATOM 46 O GLY A 4 12.242 3.157 -2.139 1.00 0.00 O ATOM 0 H GLY A 4 10.346 3.661 -4.818 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.636 3.263 -4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.938 4.988 -4.742 1.00 0.00 H new ATOM 50 N ILE A 5 13.348 5.059 -2.257 1.00 0.00 N ATOM 51 CA ILE A 5 13.668 5.037 -0.797 1.00 0.00 C ATOM 52 C ILE A 5 12.469 4.501 -0.010 1.00 0.00 C ATOM 53 O ILE A 5 12.621 3.919 1.045 1.00 0.00 O ATOM 54 CB ILE A 5 14.015 6.457 -0.334 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.890 6.560 1.191 1.00 0.00 C ATOM 56 CG2 ILE A 5 13.059 7.449 -0.992 1.00 0.00 C ATOM 57 CD1 ILE A 5 14.093 8.013 1.623 1.00 0.00 C ATOM 0 H ILE A 5 13.711 5.865 -2.766 1.00 0.00 H new ATOM 0 HA ILE A 5 14.522 4.383 -0.619 1.00 0.00 H new ATOM 0 HB ILE A 5 15.041 6.687 -0.621 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.909 6.208 1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.630 5.920 1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.302 8.460 -0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.157 7.384 -2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.034 7.212 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.004 8.086 2.707 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.084 8.349 1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.336 8.641 1.154 1.00 0.00 H new ATOM 69 N PHE A 6 11.280 4.686 -0.510 1.00 0.00 N ATOM 70 CA PHE A 6 10.088 4.173 0.217 1.00 0.00 C ATOM 71 C PHE A 6 9.497 2.982 -0.542 1.00 0.00 C ATOM 72 O PHE A 6 8.486 3.100 -1.204 1.00 0.00 O ATOM 73 CB PHE A 6 9.043 5.279 0.321 1.00 0.00 C ATOM 74 CG PHE A 6 9.074 5.852 1.714 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.833 5.022 2.815 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.345 7.209 1.903 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.863 5.554 4.110 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.375 7.743 3.197 1.00 0.00 C ATOM 79 CZ PHE A 6 9.133 6.915 4.301 1.00 0.00 C ATOM 0 H PHE A 6 11.083 5.168 -1.387 1.00 0.00 H new ATOM 0 HA PHE A 6 10.382 3.854 1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.246 6.060 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.052 4.883 0.098 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.624 3.973 2.666 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.531 7.846 1.051 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.678 4.915 4.961 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.585 8.792 3.344 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.155 7.326 5.299 1.00 0.00 H new ATOM 89 N THR A 7 10.113 1.832 -0.449 1.00 0.00 N ATOM 90 CA THR A 7 9.574 0.644 -1.162 1.00 0.00 C ATOM 91 C THR A 7 10.440 -0.575 -0.839 1.00 0.00 C ATOM 92 O THR A 7 10.877 -0.751 0.281 1.00 0.00 O ATOM 93 CB THR A 7 9.568 0.901 -2.671 1.00 0.00 C ATOM 94 OG1 THR A 7 8.978 -0.207 -3.335 1.00 0.00 O ATOM 95 CG2 THR A 7 10.999 1.094 -3.172 1.00 0.00 C ATOM 0 H THR A 7 10.964 1.668 0.089 1.00 0.00 H new ATOM 0 HA THR A 7 8.551 0.456 -0.836 1.00 0.00 H new ATOM 0 HB THR A 7 8.992 1.803 -2.880 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.484 -0.408 -4.150 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.987 1.276 -4.247 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.450 1.946 -2.664 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.582 0.197 -2.963 1.00 0.00 H new ATOM 103 N ASP A 8 10.688 -1.424 -1.798 1.00 0.00 N ATOM 104 CA ASP A 8 11.518 -2.624 -1.513 1.00 0.00 C ATOM 105 C ASP A 8 12.952 -2.395 -1.988 1.00 0.00 C ATOM 106 O ASP A 8 13.882 -2.456 -1.209 1.00 0.00 O ATOM 107 CB ASP A 8 10.927 -3.836 -2.233 1.00 0.00 C ATOM 108 CG ASP A 8 11.886 -5.021 -2.110 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.071 -5.496 -1.002 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.420 -5.434 -3.127 1.00 0.00 O ATOM 0 H ASP A 8 10.354 -1.339 -2.758 1.00 0.00 H new ATOM 0 HA ASP A 8 11.525 -2.805 -0.438 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.959 -4.092 -1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.756 -3.600 -3.283 1.00 0.00 H new ATOM 115 N SER A 9 13.140 -2.145 -3.260 1.00 0.00 N ATOM 116 CA SER A 9 14.522 -1.921 -3.784 1.00 0.00 C ATOM 117 C SER A 9 15.345 -1.128 -2.762 1.00 0.00 C ATOM 118 O SER A 9 16.321 -1.610 -2.228 1.00 0.00 O ATOM 119 CB SER A 9 14.464 -1.135 -5.087 1.00 0.00 C ATOM 120 OG SER A 9 13.289 -0.334 -5.106 1.00 0.00 O ATOM 0 H SER A 9 12.397 -2.086 -3.957 1.00 0.00 H new ATOM 0 HA SER A 9 14.989 -2.890 -3.961 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.348 -0.505 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.465 -1.818 -5.936 1.00 0.00 H new ATOM 0 HG SER A 9 13.252 0.173 -5.944 1.00 0.00 H new ATOM 126 N TYR A 10 14.958 0.087 -2.483 1.00 0.00 N ATOM 127 CA TYR A 10 15.718 0.898 -1.495 1.00 0.00 C ATOM 128 C TYR A 10 16.040 0.031 -0.273 1.00 0.00 C ATOM 129 O TYR A 10 17.172 -0.063 0.157 1.00 0.00 O ATOM 130 CB TYR A 10 14.870 2.123 -1.102 1.00 0.00 C ATOM 131 CG TYR A 10 14.475 2.086 0.364 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.305 2.670 1.330 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.281 1.466 0.751 1.00 0.00 C ATOM 134 CE1 TYR A 10 14.939 2.633 2.681 1.00 0.00 C ATOM 135 CE2 TYR A 10 12.916 1.429 2.102 1.00 0.00 C ATOM 136 CZ TYR A 10 13.745 2.013 3.067 1.00 0.00 C ATOM 137 OH TYR A 10 13.385 1.977 4.399 1.00 0.00 O ATOM 0 H TYR A 10 14.149 0.551 -2.897 1.00 0.00 H new ATOM 0 HA TYR A 10 16.658 1.247 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.432 3.035 -1.305 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.973 2.158 -1.720 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.227 3.148 1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.641 1.016 0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.579 3.083 3.426 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.995 0.950 2.400 1.00 0.00 H new ATOM 0 HH TYR A 10 12.528 1.511 4.494 1.00 0.00 H new ATOM 147 N SER A 11 15.047 -0.602 0.283 1.00 0.00 N ATOM 148 CA SER A 11 15.285 -1.462 1.470 1.00 0.00 C ATOM 149 C SER A 11 16.470 -2.384 1.180 1.00 0.00 C ATOM 150 O SER A 11 17.413 -2.460 1.943 1.00 0.00 O ATOM 151 CB SER A 11 14.026 -2.281 1.747 1.00 0.00 C ATOM 152 OG SER A 11 14.256 -3.141 2.856 1.00 0.00 O ATOM 0 H SER A 11 14.079 -0.560 -0.035 1.00 0.00 H new ATOM 0 HA SER A 11 15.512 -0.855 2.346 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.186 -1.618 1.955 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.759 -2.867 0.867 1.00 0.00 H new ATOM 0 HG SER A 11 13.448 -3.666 3.036 1.00 0.00 H new ATOM 158 N ARG A 12 16.440 -3.068 0.070 1.00 0.00 N ATOM 159 CA ARG A 12 17.575 -3.965 -0.285 1.00 0.00 C ATOM 160 C ARG A 12 18.753 -3.101 -0.736 1.00 0.00 C ATOM 161 O ARG A 12 19.895 -3.516 -0.712 1.00 0.00 O ATOM 162 CB ARG A 12 17.152 -4.906 -1.424 1.00 0.00 C ATOM 163 CG ARG A 12 17.112 -4.154 -2.757 1.00 0.00 C ATOM 164 CD ARG A 12 17.137 -5.160 -3.909 1.00 0.00 C ATOM 165 NE ARG A 12 18.526 -5.663 -4.100 1.00 0.00 N ATOM 166 CZ ARG A 12 18.732 -6.918 -4.391 1.00 0.00 C ATOM 167 NH1 ARG A 12 18.117 -7.462 -5.405 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.553 -7.629 -3.668 1.00 0.00 N ATOM 0 H ARG A 12 15.678 -3.044 -0.607 1.00 0.00 H new ATOM 0 HA ARG A 12 17.863 -4.565 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.850 -5.740 -1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.170 -5.328 -1.209 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.213 -3.541 -2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.964 -3.478 -2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.464 -5.991 -3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.780 -4.689 -4.825 1.00 0.00 H new ATOM 0 HE ARG A 12 19.317 -5.026 -4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.475 -6.906 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.278 -8.443 -5.633 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.034 -7.204 -2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 12 19.714 -8.610 -3.895 1.00 0.00 H new ATOM 182 N TYR A 13 18.469 -1.899 -1.153 1.00 0.00 N ATOM 183 CA TYR A 13 19.544 -0.982 -1.619 1.00 0.00 C ATOM 184 C TYR A 13 20.054 -0.157 -0.427 1.00 0.00 C ATOM 185 O TYR A 13 20.910 0.693 -0.570 1.00 0.00 O ATOM 186 CB TYR A 13 18.960 -0.078 -2.729 1.00 0.00 C ATOM 187 CG TYR A 13 19.319 1.379 -2.515 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.749 2.094 -1.454 1.00 0.00 C ATOM 189 CD2 TYR A 13 20.217 2.010 -3.381 1.00 0.00 C ATOM 190 CE1 TYR A 13 19.080 3.439 -1.259 1.00 0.00 C ATOM 191 CE2 TYR A 13 20.548 3.356 -3.187 1.00 0.00 C ATOM 192 CZ TYR A 13 19.980 4.071 -2.126 1.00 0.00 C ATOM 193 OH TYR A 13 20.307 5.398 -1.934 1.00 0.00 O ATOM 0 H TYR A 13 17.527 -1.509 -1.191 1.00 0.00 H new ATOM 0 HA TYR A 13 20.389 -1.537 -2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.334 -0.406 -3.699 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.876 -0.186 -2.752 1.00 0.00 H new ATOM 0 HD1 TYR A 13 18.054 1.607 -0.786 1.00 0.00 H new ATOM 0 HD2 TYR A 13 20.655 1.459 -4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.642 3.990 -0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 13 21.242 3.843 -3.856 1.00 0.00 H new ATOM 0 HH TYR A 13 20.945 5.681 -2.622 1.00 0.00 H new ATOM 203 N ARG A 14 19.534 -0.402 0.746 1.00 0.00 N ATOM 204 CA ARG A 14 19.989 0.369 1.938 1.00 0.00 C ATOM 205 C ARG A 14 20.802 -0.546 2.857 1.00 0.00 C ATOM 206 O ARG A 14 22.012 -0.459 2.919 1.00 0.00 O ATOM 207 CB ARG A 14 18.772 0.906 2.696 1.00 0.00 C ATOM 208 CG ARG A 14 19.033 2.352 3.121 1.00 0.00 C ATOM 209 CD ARG A 14 17.933 2.809 4.081 1.00 0.00 C ATOM 210 NE ARG A 14 18.516 3.028 5.434 1.00 0.00 N ATOM 211 CZ ARG A 14 17.934 3.844 6.271 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.603 5.046 5.885 1.00 0.00 N ATOM 213 NH2 ARG A 14 17.684 3.458 7.492 1.00 0.00 N ATOM 0 H ARG A 14 18.815 -1.102 0.930 1.00 0.00 H new ATOM 0 HA ARG A 14 20.611 1.204 1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.885 0.856 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.574 0.288 3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.007 2.430 3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.058 3.001 2.245 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.476 3.729 3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.144 2.059 4.130 1.00 0.00 H new ATOM 0 HE ARG A 14 19.370 2.541 5.707 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.799 5.347 4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.148 5.684 6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.943 2.519 7.793 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.229 4.096 8.145 1.00 0.00 H new ATOM 227 N LYS A 15 20.148 -1.421 3.572 1.00 0.00 N ATOM 228 CA LYS A 15 20.887 -2.339 4.485 1.00 0.00 C ATOM 229 C LYS A 15 22.128 -2.877 3.769 1.00 0.00 C ATOM 230 O LYS A 15 23.223 -2.844 4.294 1.00 0.00 O ATOM 231 CB LYS A 15 19.979 -3.506 4.879 1.00 0.00 C ATOM 232 CG LYS A 15 18.810 -2.983 5.716 1.00 0.00 C ATOM 233 CD LYS A 15 17.545 -2.940 4.857 1.00 0.00 C ATOM 234 CE LYS A 15 16.316 -3.129 5.747 1.00 0.00 C ATOM 235 NZ LYS A 15 15.844 -4.539 5.652 1.00 0.00 N ATOM 0 H LYS A 15 19.135 -1.540 3.563 1.00 0.00 H new ATOM 0 HA LYS A 15 21.190 -1.797 5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.605 -4.007 3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 15 20.544 -4.245 5.446 1.00 0.00 H new ATOM 0 HG2 LYS A 15 18.653 -3.626 6.582 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.038 -1.987 6.096 1.00 0.00 H new ATOM 0 HD2 LYS A 15 17.483 -1.988 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 15 17.581 -3.722 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 15 16.562 -2.886 6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 15 15.523 -2.448 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.008 -4.667 6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.594 -4.756 4.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.600 -5.180 5.966 1.00 0.00 H new ATOM 249 N GLN A 16 21.965 -3.372 2.572 1.00 0.00 N ATOM 250 CA GLN A 16 23.139 -3.911 1.824 1.00 0.00 C ATOM 251 C GLN A 16 24.320 -2.950 1.971 1.00 0.00 C ATOM 252 O GLN A 16 25.456 -3.361 2.080 1.00 0.00 O ATOM 253 CB GLN A 16 22.787 -4.069 0.339 1.00 0.00 C ATOM 254 CG GLN A 16 22.669 -2.691 -0.316 1.00 0.00 C ATOM 255 CD GLN A 16 24.058 -2.200 -0.726 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.421 -1.073 -0.457 1.00 0.00 O ATOM 257 NE2 GLN A 16 24.855 -3.007 -1.372 1.00 0.00 N ATOM 0 H GLN A 16 21.073 -3.427 2.080 1.00 0.00 H new ATOM 0 HA GLN A 16 23.407 -4.886 2.232 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.554 -4.657 -0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 16 21.848 -4.613 0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.019 -2.746 -1.189 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.212 -1.985 0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 16 24.549 -3.954 -1.597 1.00 0.00 H new ATOM 0 HE22 GLN A 16 25.784 -2.691 -1.651 1.00 0.00 H new ATOM 266 N MET A 17 24.061 -1.670 1.972 1.00 0.00 N ATOM 267 CA MET A 17 25.170 -0.679 2.111 1.00 0.00 C ATOM 268 C MET A 17 26.183 -1.160 3.157 1.00 0.00 C ATOM 269 O MET A 17 27.328 -1.418 2.843 1.00 0.00 O ATOM 270 CB MET A 17 24.594 0.670 2.545 1.00 0.00 C ATOM 271 CG MET A 17 23.807 1.286 1.386 1.00 0.00 C ATOM 272 SD MET A 17 24.917 2.295 0.373 1.00 0.00 S ATOM 273 CE MET A 17 23.744 2.659 -0.956 1.00 0.00 C ATOM 0 H MET A 17 23.129 -1.266 1.883 1.00 0.00 H new ATOM 0 HA MET A 17 25.674 -0.574 1.150 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.944 0.539 3.410 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.398 1.340 2.849 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.357 0.500 0.779 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.991 1.898 1.771 1.00 0.00 H new ATOM 0 HE1 MET A 17 24.228 3.283 -1.707 1.00 0.00 H new ATOM 0 HE2 MET A 17 23.415 1.727 -1.416 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.882 3.186 -0.546 1.00 0.00 H new ATOM 283 N ALA A 18 25.773 -1.268 4.395 1.00 0.00 N ATOM 284 CA ALA A 18 26.708 -1.721 5.468 1.00 0.00 C ATOM 285 C ALA A 18 27.640 -2.811 4.939 1.00 0.00 C ATOM 286 O ALA A 18 28.846 -2.702 5.033 1.00 0.00 O ATOM 287 CB ALA A 18 25.898 -2.271 6.642 1.00 0.00 C ATOM 0 H ALA A 18 24.825 -1.061 4.710 1.00 0.00 H new ATOM 0 HA ALA A 18 27.310 -0.873 5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.576 -2.603 7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 18 25.246 -1.490 7.032 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.294 -3.113 6.304 1.00 0.00 H new ATOM 293 N VAL A 19 27.089 -3.861 4.392 1.00 0.00 N ATOM 294 CA VAL A 19 27.944 -4.968 3.855 1.00 0.00 C ATOM 295 C VAL A 19 29.185 -4.375 3.171 1.00 0.00 C ATOM 296 O VAL A 19 30.304 -4.730 3.484 1.00 0.00 O ATOM 297 CB VAL A 19 27.135 -5.803 2.847 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.077 -6.525 1.877 1.00 0.00 C ATOM 299 CG2 VAL A 19 26.303 -6.848 3.596 1.00 0.00 C ATOM 0 H VAL A 19 26.084 -4.003 4.292 1.00 0.00 H new ATOM 0 HA VAL A 19 28.263 -5.611 4.675 1.00 0.00 H new ATOM 0 HB VAL A 19 26.481 -5.134 2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.491 -7.112 1.170 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.672 -5.791 1.334 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.738 -7.186 2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 19 25.731 -7.438 2.880 1.00 0.00 H new ATOM 0 HG22 VAL A 19 26.966 -7.504 4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 19 25.620 -6.346 4.281 1.00 0.00 H new ATOM 309 N LYS A 20 28.998 -3.477 2.240 1.00 0.00 N ATOM 310 CA LYS A 20 30.168 -2.871 1.545 1.00 0.00 C ATOM 311 C LYS A 20 30.919 -1.955 2.513 1.00 0.00 C ATOM 312 O LYS A 20 30.758 -2.040 3.715 1.00 0.00 O ATOM 313 CB LYS A 20 29.682 -2.057 0.345 1.00 0.00 C ATOM 314 CG LYS A 20 28.722 -2.905 -0.492 1.00 0.00 C ATOM 315 CD LYS A 20 28.095 -2.037 -1.584 1.00 0.00 C ATOM 316 CE LYS A 20 27.179 -0.993 -0.941 1.00 0.00 C ATOM 317 NZ LYS A 20 26.428 -0.268 -2.005 1.00 0.00 N ATOM 0 H LYS A 20 28.086 -3.138 1.932 1.00 0.00 H new ATOM 0 HA LYS A 20 30.836 -3.661 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.181 -1.151 0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.531 -1.743 -0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.256 -3.743 -0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.944 -3.327 0.144 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.875 -1.544 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.527 -2.658 -2.276 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.483 -1.477 -0.255 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.768 -0.289 -0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.787 0.705 -2.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.555 -0.757 -2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.417 -0.246 -1.763 1.00 0.00 H new