USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 1.08 (180deg=1.07) USER MOD Single : A 15 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00379) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -135:sc= 1.54 (180deg=-0.284) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -12.081 -24.843 -2.005 1.00 0.00 N ATOM 22 CA LEU A 2 -10.833 -24.111 -2.081 1.00 0.00 C ATOM 23 C LEU A 2 -11.233 -22.642 -2.079 1.00 0.00 C ATOM 24 O LEU A 2 -12.408 -22.371 -2.343 1.00 0.00 O ATOM 25 CB LEU A 2 -10.042 -24.406 -3.393 1.00 0.00 C ATOM 26 CG LEU A 2 -9.495 -25.846 -3.534 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.436 -26.759 -4.339 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.111 -25.834 -4.201 1.00 0.00 C ATOM 0 HA LEU A 2 -10.184 -24.396 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.693 -24.199 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.205 -23.711 -3.456 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.420 -26.249 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.004 -27.757 -4.407 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.403 -26.816 -3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.569 -26.352 -5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.742 -26.856 -4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.189 -25.387 -5.192 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.419 -25.251 -3.593 1.00 0.00 H new ATOM 40 N PRO A 3 -10.382 -21.650 -1.819 1.00 0.00 N ATOM 41 CA PRO A 3 -10.876 -20.283 -1.688 1.00 0.00 C ATOM 42 C PRO A 3 -10.921 -19.626 -3.058 1.00 0.00 C ATOM 43 O PRO A 3 -9.912 -19.163 -3.588 1.00 0.00 O ATOM 44 CB PRO A 3 -9.842 -19.610 -0.763 1.00 0.00 C ATOM 45 CG PRO A 3 -8.553 -20.414 -0.971 1.00 0.00 C ATOM 46 CD PRO A 3 -9.074 -21.834 -1.185 1.00 0.00 C ATOM 0 HA PRO A 3 -11.886 -20.213 -1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.701 -18.561 -1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.164 -19.639 0.278 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.987 -20.056 -1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.892 -20.351 -0.106 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.403 -22.412 -1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.162 -22.372 -0.241 1.00 0.00 H new ATOM 54 N ILE A 4 -12.137 -19.535 -3.631 1.00 0.00 N ATOM 55 CA ILE A 4 -12.392 -19.144 -5.011 1.00 0.00 C ATOM 56 C ILE A 4 -11.898 -17.748 -5.347 1.00 0.00 C ATOM 57 O ILE A 4 -11.299 -17.524 -6.395 1.00 0.00 O ATOM 58 CB ILE A 4 -13.878 -19.277 -5.349 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.449 -20.668 -4.954 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.120 -18.995 -6.850 1.00 0.00 C ATOM 61 CD1 ILE A 4 -13.734 -21.871 -5.589 1.00 0.00 C ATOM 0 H ILE A 4 -12.994 -19.742 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.816 -19.833 -5.628 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.411 -18.532 -4.759 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.402 -20.768 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.502 -20.703 -5.232 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.182 -19.094 -7.072 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.793 -17.983 -7.087 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.556 -19.709 -7.450 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.206 -22.794 -5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.803 -21.804 -6.675 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.685 -21.870 -5.291 1.00 0.00 H new ATOM 73 N LEU A 5 -12.099 -16.775 -4.437 1.00 0.00 N ATOM 74 CA LEU A 5 -11.686 -15.394 -4.604 1.00 0.00 C ATOM 75 C LEU A 5 -10.179 -15.235 -4.767 1.00 0.00 C ATOM 76 O LEU A 5 -9.712 -14.487 -5.623 1.00 0.00 O ATOM 77 CB LEU A 5 -12.152 -14.513 -3.410 1.00 0.00 C ATOM 78 CG LEU A 5 -13.683 -14.351 -3.207 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.404 -13.899 -4.488 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.379 -15.580 -2.594 1.00 0.00 C ATOM 0 H LEU A 5 -12.567 -16.947 -3.547 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.166 -15.061 -5.524 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.732 -14.932 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.720 -13.520 -3.533 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.768 -13.555 -2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.471 -13.802 -4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.005 -12.937 -4.810 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.247 -14.638 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.445 -15.379 -2.488 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.235 -16.442 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.950 -15.790 -1.614 1.00 0.00 H new ATOM 92 N ALA A 6 -9.376 -15.975 -3.972 1.00 0.00 N ATOM 93 CA ALA A 6 -7.930 -15.978 -4.078 1.00 0.00 C ATOM 94 C ALA A 6 -7.444 -16.548 -5.406 1.00 0.00 C ATOM 95 O ALA A 6 -6.606 -15.957 -6.086 1.00 0.00 O ATOM 96 CB ALA A 6 -7.335 -16.784 -2.907 1.00 0.00 C ATOM 0 H ALA A 6 -9.732 -16.587 -3.238 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.592 -14.943 -4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.248 -16.788 -2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.630 -16.326 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.705 -17.808 -2.945 1.00 0.00 H new ATOM 102 N SER A 7 -8.024 -17.687 -5.837 1.00 0.00 N ATOM 103 CA SER A 7 -7.751 -18.305 -7.128 1.00 0.00 C ATOM 104 C SER A 7 -8.138 -17.435 -8.308 1.00 0.00 C ATOM 105 O SER A 7 -7.390 -17.305 -9.275 1.00 0.00 O ATOM 106 CB SER A 7 -8.498 -19.652 -7.300 1.00 0.00 C ATOM 107 OG SER A 7 -8.112 -20.564 -6.274 1.00 0.00 O ATOM 0 H SER A 7 -8.705 -18.203 -5.280 1.00 0.00 H new ATOM 0 HA SER A 7 -6.671 -18.455 -7.124 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.575 -19.486 -7.263 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.274 -20.078 -8.278 1.00 0.00 H new ATOM 0 HG SER A 7 -8.591 -21.411 -6.392 1.00 0.00 H new ATOM 113 N LEU A 8 -9.320 -16.788 -8.250 1.00 0.00 N ATOM 114 CA LEU A 8 -9.797 -15.864 -9.264 1.00 0.00 C ATOM 115 C LEU A 8 -8.903 -14.642 -9.390 1.00 0.00 C ATOM 116 O LEU A 8 -8.486 -14.280 -10.488 1.00 0.00 O ATOM 117 CB LEU A 8 -11.262 -15.463 -8.937 1.00 0.00 C ATOM 118 CG LEU A 8 -12.052 -14.644 -9.993 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.738 -13.138 -9.980 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.925 -15.218 -11.414 1.00 0.00 C ATOM 0 H LEU A 8 -9.973 -16.905 -7.475 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.766 -16.364 -10.232 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.821 -16.377 -8.739 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.251 -14.889 -8.011 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.093 -14.746 -9.685 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.329 -12.636 -10.746 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.984 -12.724 -9.002 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.678 -12.986 -10.183 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.499 -14.603 -12.107 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.877 -15.221 -11.713 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.309 -16.238 -11.430 1.00 0.00 H new ATOM 132 N ALA A 9 -8.515 -14.020 -8.257 1.00 0.00 N ATOM 133 CA ALA A 9 -7.595 -12.901 -8.222 1.00 0.00 C ATOM 134 C ALA A 9 -6.208 -13.247 -8.755 1.00 0.00 C ATOM 135 O ALA A 9 -5.613 -12.490 -9.519 1.00 0.00 O ATOM 136 CB ALA A 9 -7.493 -12.379 -6.777 1.00 0.00 C ATOM 0 H ALA A 9 -8.847 -14.298 -7.334 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.993 -12.130 -8.882 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.802 -11.537 -6.742 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.477 -12.056 -6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.128 -13.175 -6.128 1.00 0.00 H new ATOM 142 N ALA A 10 -5.680 -14.435 -8.398 1.00 0.00 N ATOM 143 CA ALA A 10 -4.437 -14.960 -8.924 1.00 0.00 C ATOM 144 C ALA A 10 -4.463 -15.216 -10.428 1.00 0.00 C ATOM 145 O ALA A 10 -3.517 -14.891 -11.139 1.00 0.00 O ATOM 146 CB ALA A 10 -4.077 -16.259 -8.177 1.00 0.00 C ATOM 0 H ALA A 10 -6.126 -15.056 -7.723 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.679 -14.194 -8.761 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.142 -16.658 -8.570 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.963 -16.048 -7.114 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.871 -16.992 -8.318 1.00 0.00 H new ATOM 152 N LYS A 11 -5.559 -15.788 -10.969 1.00 0.00 N ATOM 153 CA LYS A 11 -5.730 -15.957 -12.403 1.00 0.00 C ATOM 154 C LYS A 11 -5.900 -14.628 -13.148 1.00 0.00 C ATOM 155 O LYS A 11 -5.371 -14.424 -14.244 1.00 0.00 O ATOM 156 CB LYS A 11 -6.936 -16.896 -12.709 1.00 0.00 C ATOM 157 CG LYS A 11 -6.740 -17.906 -13.867 1.00 0.00 C ATOM 158 CD LYS A 11 -6.239 -17.338 -15.212 1.00 0.00 C ATOM 159 CE LYS A 11 -7.205 -16.368 -15.913 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.429 -15.335 -16.640 1.00 0.00 N ATOM 0 H LYS A 11 -6.340 -16.140 -10.415 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.810 -16.414 -12.768 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.173 -17.455 -11.804 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.803 -16.276 -12.938 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.034 -18.668 -13.537 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.691 -18.408 -14.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.293 -16.824 -15.041 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.033 -18.170 -15.885 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.844 -16.913 -16.607 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.860 -15.897 -15.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.081 -14.710 -17.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.876 -14.774 -15.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.785 -15.795 -17.315 1.00 0.00 H new ATOM 174 N PHE A 12 -6.696 -13.697 -12.589 1.00 0.00 N ATOM 175 CA PHE A 12 -6.960 -12.388 -13.158 1.00 0.00 C ATOM 176 C PHE A 12 -5.742 -11.466 -13.168 1.00 0.00 C ATOM 177 O PHE A 12 -5.417 -10.843 -14.176 1.00 0.00 O ATOM 178 CB PHE A 12 -8.127 -11.737 -12.362 1.00 0.00 C ATOM 179 CG PHE A 12 -8.641 -10.475 -13.000 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.326 -9.220 -12.454 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.445 -10.537 -14.149 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.804 -8.044 -13.048 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.925 -9.364 -14.747 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.603 -8.117 -14.196 1.00 0.00 C ATOM 0 H PHE A 12 -7.180 -13.852 -11.705 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.227 -12.528 -14.205 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.944 -12.453 -12.275 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.790 -11.515 -11.350 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.710 -9.161 -11.569 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.696 -11.497 -14.576 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.557 -7.083 -12.621 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.542 -9.421 -15.631 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.971 -7.212 -14.656 1.00 0.00 H new ATOM 194 N GLY A 13 -5.009 -11.364 -12.045 1.00 0.00 N ATOM 195 CA GLY A 13 -3.957 -10.370 -11.965 1.00 0.00 C ATOM 196 C GLY A 13 -3.140 -10.463 -10.706 1.00 0.00 C ATOM 197 O GLY A 13 -3.370 -9.665 -9.799 1.00 0.00 O ATOM 0 H GLY A 13 -5.129 -11.942 -11.213 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.298 -10.480 -12.826 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.401 -9.376 -12.028 1.00 0.00 H new ATOM 201 N PRO A 14 -2.129 -11.328 -10.587 1.00 0.00 N ATOM 202 CA PRO A 14 -1.410 -11.583 -9.333 1.00 0.00 C ATOM 203 C PRO A 14 -0.539 -10.407 -8.914 1.00 0.00 C ATOM 204 O PRO A 14 0.040 -10.415 -7.829 1.00 0.00 O ATOM 205 CB PRO A 14 -0.584 -12.841 -9.645 1.00 0.00 C ATOM 206 CG PRO A 14 -0.335 -12.771 -11.154 1.00 0.00 C ATOM 207 CD PRO A 14 -1.636 -12.169 -11.684 1.00 0.00 C ATOM 0 HA PRO A 14 -2.082 -11.721 -8.486 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.353 -12.849 -9.088 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.124 -13.748 -9.373 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.526 -12.147 -11.393 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.143 -13.756 -11.578 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.463 -11.582 -12.586 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.356 -12.946 -11.942 1.00 0.00 H new ATOM 215 N LYS A 15 -0.469 -9.360 -9.757 1.00 0.00 N ATOM 216 CA LYS A 15 0.159 -8.085 -9.497 1.00 0.00 C ATOM 217 C LYS A 15 -0.403 -7.401 -8.253 1.00 0.00 C ATOM 218 O LYS A 15 0.345 -6.795 -7.494 1.00 0.00 O ATOM 219 CB LYS A 15 0.024 -7.128 -10.721 1.00 0.00 C ATOM 220 CG LYS A 15 0.678 -7.655 -12.019 1.00 0.00 C ATOM 221 CD LYS A 15 -0.300 -8.274 -13.043 1.00 0.00 C ATOM 222 CE LYS A 15 -1.132 -7.277 -13.873 1.00 0.00 C ATOM 223 NZ LYS A 15 -0.284 -6.542 -14.845 1.00 0.00 N ATOM 0 H LYS A 15 -0.879 -9.401 -10.690 1.00 0.00 H new ATOM 0 HA LYS A 15 1.213 -8.297 -9.319 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.034 -6.946 -10.910 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.472 -6.167 -10.467 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.210 -6.833 -12.499 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.423 -8.405 -11.753 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.272 -8.899 -13.729 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.985 -8.932 -12.509 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.919 -7.812 -14.405 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.623 -6.568 -13.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.876 -5.891 -15.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.441 -6.000 -14.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.178 -7.220 -15.484 1.00 0.00 H new ATOM 237 N LEU A 16 -1.725 -7.513 -7.982 1.00 0.00 N ATOM 238 CA LEU A 16 -2.333 -6.951 -6.781 1.00 0.00 C ATOM 239 C LEU A 16 -1.779 -7.534 -5.481 1.00 0.00 C ATOM 240 O LEU A 16 -1.453 -6.803 -4.548 1.00 0.00 O ATOM 241 CB LEU A 16 -3.885 -7.018 -6.852 1.00 0.00 C ATOM 242 CG LEU A 16 -4.537 -8.422 -6.879 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.991 -8.882 -5.484 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.746 -8.441 -7.828 1.00 0.00 C ATOM 0 H LEU A 16 -2.385 -7.994 -8.593 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.049 -5.899 -6.757 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.285 -6.477 -5.994 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.205 -6.481 -7.745 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.772 -9.112 -7.235 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.442 -9.872 -5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.130 -8.923 -4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.723 -8.178 -5.089 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.190 -9.437 -7.832 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.486 -7.716 -7.489 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.421 -8.184 -8.836 1.00 0.00 H new ATOM 256 N PHE A 17 -1.579 -8.871 -5.417 1.00 0.00 N ATOM 257 CA PHE A 17 -0.937 -9.543 -4.300 1.00 0.00 C ATOM 258 C PHE A 17 0.518 -9.139 -4.139 1.00 0.00 C ATOM 259 O PHE A 17 0.988 -8.882 -3.033 1.00 0.00 O ATOM 260 CB PHE A 17 -0.992 -11.086 -4.450 1.00 0.00 C ATOM 261 CG PHE A 17 -2.400 -11.605 -4.357 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.921 -12.430 -5.368 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.192 -11.334 -3.227 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.207 -12.973 -5.253 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.483 -11.866 -3.115 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.989 -12.687 -4.129 1.00 0.00 C ATOM 0 H PHE A 17 -1.869 -9.508 -6.159 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.496 -9.233 -3.417 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.561 -11.374 -5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.382 -11.549 -3.674 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.324 -12.647 -6.242 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.801 -10.709 -2.438 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.595 -13.612 -6.032 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.087 -11.643 -2.248 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.983 -13.100 -4.044 1.00 0.00 H new ATOM 276 N SER A 18 1.254 -9.037 -5.264 1.00 0.00 N ATOM 277 CA SER A 18 2.646 -8.601 -5.299 1.00 0.00 C ATOM 278 C SER A 18 2.839 -7.192 -4.752 1.00 0.00 C ATOM 279 O SER A 18 3.736 -6.945 -3.949 1.00 0.00 O ATOM 280 CB SER A 18 3.205 -8.684 -6.746 1.00 0.00 C ATOM 281 OG SER A 18 4.599 -8.384 -6.829 1.00 0.00 O ATOM 0 H SER A 18 0.881 -9.262 -6.186 1.00 0.00 H new ATOM 0 HA SER A 18 3.200 -9.279 -4.649 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.032 -9.686 -7.139 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.653 -7.992 -7.382 1.00 0.00 H new ATOM 0 HG SER A 18 4.894 -8.454 -7.761 1.00 0.00 H new ATOM 287 N LEU A 19 1.953 -6.242 -5.118 1.00 0.00 N ATOM 288 CA LEU A 19 1.972 -4.889 -4.591 1.00 0.00 C ATOM 289 C LEU A 19 1.761 -4.801 -3.086 1.00 0.00 C ATOM 290 O LEU A 19 2.469 -4.061 -2.400 1.00 0.00 O ATOM 291 CB LEU A 19 0.894 -4.013 -5.279 1.00 0.00 C ATOM 292 CG LEU A 19 1.199 -3.657 -6.749 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.046 -3.053 -7.416 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.386 -2.689 -6.875 1.00 0.00 C ATOM 0 H LEU A 19 1.206 -6.408 -5.792 1.00 0.00 H new ATOM 0 HA LEU A 19 2.976 -4.523 -4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.062 -4.535 -5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.778 -3.090 -4.712 1.00 0.00 H new ATOM 0 HG LEU A 19 1.474 -4.581 -7.258 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.181 -2.806 -8.453 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.862 -3.775 -7.385 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.342 -2.149 -6.884 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.564 -2.467 -7.927 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.160 -1.765 -6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.277 -3.148 -6.445 1.00 0.00 H new ATOM 306 N VAL A 20 0.796 -5.546 -2.506 1.00 0.00 N ATOM 307 CA VAL A 20 0.570 -5.478 -1.069 1.00 0.00 C ATOM 308 C VAL A 20 1.571 -6.297 -0.257 1.00 0.00 C ATOM 309 O VAL A 20 2.276 -5.748 0.592 1.00 0.00 O ATOM 310 CB VAL A 20 -0.877 -5.776 -0.662 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.782 -4.712 -1.314 1.00 0.00 C ATOM 312 CG2 VAL A 20 -1.357 -7.186 -1.059 1.00 0.00 C ATOM 0 H VAL A 20 0.179 -6.185 -3.008 1.00 0.00 H new ATOM 0 HA VAL A 20 0.749 -4.433 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.930 -5.741 0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.820 -4.900 -1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.489 -3.722 -0.965 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.678 -4.760 -2.398 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.390 -7.323 -0.738 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.296 -7.300 -2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.726 -7.934 -0.579 1.00 0.00 H new ATOM 322 N THR A 21 1.747 -7.608 -0.540 1.00 0.00 N ATOM 323 CA THR A 21 2.534 -8.516 0.298 1.00 0.00 C ATOM 324 C THR A 21 3.870 -8.800 -0.363 1.00 0.00 C ATOM 325 O THR A 21 4.262 -9.928 -0.667 1.00 0.00 O ATOM 326 CB THR A 21 1.770 -9.763 0.780 1.00 0.00 C ATOM 327 OG1 THR A 21 2.538 -10.578 1.667 1.00 0.00 O ATOM 328 CG2 THR A 21 1.253 -10.641 -0.371 1.00 0.00 C ATOM 0 H THR A 21 1.342 -8.059 -1.361 1.00 0.00 H new ATOM 0 HA THR A 21 2.741 -8.005 1.238 1.00 0.00 H new ATOM 0 HB THR A 21 0.915 -9.356 1.320 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.006 -11.353 1.943 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.724 -11.502 0.038 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.573 -10.060 -0.995 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.094 -10.984 -0.973 1.00 0.00 H new ATOM 336 N LYS A 22 4.631 -7.708 -0.555 1.00 0.00 N ATOM 337 CA LYS A 22 5.948 -7.661 -1.162 1.00 0.00 C ATOM 338 C LYS A 22 6.991 -8.484 -0.422 1.00 0.00 C ATOM 339 O LYS A 22 7.786 -9.188 -1.034 1.00 0.00 O ATOM 340 CB LYS A 22 6.448 -6.193 -1.146 1.00 0.00 C ATOM 341 CG LYS A 22 5.560 -5.206 -1.923 1.00 0.00 C ATOM 342 CD LYS A 22 5.845 -3.736 -1.556 1.00 0.00 C ATOM 343 CE LYS A 22 5.316 -3.302 -0.179 1.00 0.00 C ATOM 344 NZ LYS A 22 3.840 -3.244 -0.187 1.00 0.00 N ATOM 0 H LYS A 22 4.311 -6.783 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 22 5.838 -8.070 -2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.521 -5.859 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.455 -6.161 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.717 -5.346 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.512 -5.430 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.922 -3.571 -1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.404 -3.094 -2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.654 -4.003 0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.723 -2.325 0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.524 -2.368 0.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.497 -3.259 -1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.458 -4.064 0.326 1.00 0.00 H new