USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : A 9 SER OG : rot 29:sc= 0.0517 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.696 23.055 -15.103 1.00 0.00 N ATOM 15 CA LYS A 2 24.035 23.694 -15.160 1.00 0.00 C ATOM 16 C LYS A 2 25.110 22.663 -14.715 1.00 0.00 C ATOM 17 O LYS A 2 25.139 22.271 -13.544 1.00 0.00 O ATOM 18 CB LYS A 2 23.981 24.979 -14.273 1.00 0.00 C ATOM 19 CG LYS A 2 25.211 25.936 -14.216 1.00 0.00 C ATOM 20 CD LYS A 2 26.402 25.562 -13.278 1.00 0.00 C ATOM 21 CE LYS A 2 26.258 25.841 -11.761 1.00 0.00 C ATOM 22 NZ LYS A 2 26.412 27.265 -11.401 1.00 0.00 N ATOM 0 HA LYS A 2 24.312 24.000 -16.169 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.126 25.568 -14.606 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.770 24.660 -13.252 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.604 26.032 -15.228 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.851 26.921 -13.919 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.602 24.498 -13.403 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.284 26.096 -13.632 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.279 25.495 -11.429 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.003 25.256 -11.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.304 27.377 -10.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.355 27.595 -11.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.685 27.827 -11.889 1.00 0.00 H new ATOM 36 N TYR A 3 26.011 22.308 -15.657 1.00 0.00 N ATOM 37 CA TYR A 3 27.260 21.569 -15.388 1.00 0.00 C ATOM 38 C TYR A 3 28.327 22.572 -14.887 1.00 0.00 C ATOM 39 O TYR A 3 28.447 23.683 -15.422 1.00 0.00 O ATOM 40 CB TYR A 3 27.743 20.872 -16.693 1.00 0.00 C ATOM 41 CG TYR A 3 28.093 21.597 -18.038 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.794 22.928 -18.335 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.640 20.813 -19.049 1.00 0.00 C ATOM 44 CE1 TYR A 3 28.024 23.448 -19.592 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.845 21.331 -20.313 1.00 0.00 C ATOM 46 CZ TYR A 3 28.545 22.648 -20.584 1.00 0.00 C ATOM 47 OH TYR A 3 28.764 23.160 -21.836 1.00 0.00 O ATOM 0 H TYR A 3 25.886 22.532 -16.644 1.00 0.00 H new ATOM 0 HA TYR A 3 27.093 20.805 -14.628 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.636 20.312 -16.417 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.973 20.142 -16.941 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.375 23.562 -17.567 1.00 0.00 H new ATOM 0 HD2 TYR A 3 28.908 19.787 -18.843 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.795 24.483 -19.798 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.243 20.700 -21.094 1.00 0.00 H new ATOM 0 HH TYR A 3 29.136 22.462 -22.415 1.00 0.00 H new ATOM 57 N GLU A 4 29.040 22.177 -13.822 1.00 0.00 N ATOM 58 CA GLU A 4 30.246 22.898 -13.355 1.00 0.00 C ATOM 59 C GLU A 4 31.322 21.855 -13.727 1.00 0.00 C ATOM 60 O GLU A 4 31.513 20.881 -12.984 1.00 0.00 O ATOM 61 CB GLU A 4 30.142 23.282 -11.854 1.00 0.00 C ATOM 62 CG GLU A 4 31.452 23.836 -11.259 1.00 0.00 C ATOM 63 CD GLU A 4 31.289 24.335 -9.831 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.670 25.403 -9.634 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.777 23.661 -8.898 1.00 0.00 O ATOM 0 H GLU A 4 28.805 21.358 -13.261 1.00 0.00 H new ATOM 0 HA GLU A 4 30.443 23.876 -13.794 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.356 24.027 -11.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.839 22.404 -11.284 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.214 23.056 -11.281 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.813 24.652 -11.885 1.00 0.00 H new ATOM 72 N TYR A 5 31.963 22.083 -14.891 1.00 0.00 N ATOM 73 CA TYR A 5 32.816 21.062 -15.523 1.00 0.00 C ATOM 74 C TYR A 5 34.208 21.692 -15.750 1.00 0.00 C ATOM 75 O TYR A 5 34.427 22.350 -16.772 1.00 0.00 O ATOM 76 CB TYR A 5 32.032 20.428 -16.732 1.00 0.00 C ATOM 77 CG TYR A 5 32.360 20.783 -18.204 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.882 21.959 -18.768 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.034 19.880 -19.019 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.026 22.192 -20.123 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.135 20.106 -20.377 1.00 0.00 C ATOM 82 CZ TYR A 5 32.639 21.263 -20.930 1.00 0.00 C ATOM 83 OH TYR A 5 32.764 21.493 -22.275 1.00 0.00 O ATOM 0 H TYR A 5 31.906 22.960 -15.408 1.00 0.00 H new ATOM 0 HA TYR A 5 33.037 20.186 -14.913 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.134 19.347 -16.640 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.978 20.662 -16.580 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.396 22.695 -18.145 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.481 18.997 -18.587 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.654 23.111 -20.551 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.607 19.369 -21.010 1.00 0.00 H new ATOM 0 HH TYR A 5 33.223 20.736 -22.695 1.00 0.00 H new ATOM 93 N THR A 6 35.122 21.462 -14.777 1.00 0.00 N ATOM 94 CA THR A 6 36.554 21.832 -14.858 1.00 0.00 C ATOM 95 C THR A 6 37.298 20.691 -15.580 1.00 0.00 C ATOM 96 O THR A 6 37.239 19.532 -15.149 1.00 0.00 O ATOM 97 CB THR A 6 37.211 22.002 -13.447 1.00 0.00 C ATOM 98 OG1 THR A 6 36.699 21.062 -12.508 1.00 0.00 O ATOM 99 CG2 THR A 6 37.113 23.396 -12.847 1.00 0.00 C ATOM 0 H THR A 6 34.879 21.006 -13.898 1.00 0.00 H new ATOM 0 HA THR A 6 36.624 22.784 -15.385 1.00 0.00 H new ATOM 0 HB THR A 6 38.268 21.817 -13.638 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.133 21.197 -11.640 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.598 23.407 -11.871 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.606 24.111 -13.505 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.064 23.671 -12.734 1.00 0.00 H new ATOM 107 N ILE A 7 38.055 21.082 -16.626 1.00 0.00 N ATOM 108 CA ILE A 7 38.933 20.160 -17.400 1.00 0.00 C ATOM 109 C ILE A 7 40.326 20.307 -16.665 1.00 0.00 C ATOM 110 O ILE A 7 40.903 21.385 -16.864 1.00 0.00 O ATOM 111 CB ILE A 7 38.955 20.354 -18.967 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.580 20.578 -19.688 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.771 19.226 -19.688 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.453 19.535 -19.646 1.00 0.00 C ATOM 0 H ILE A 7 38.080 22.044 -16.963 1.00 0.00 H new ATOM 0 HA ILE A 7 38.559 19.136 -17.390 1.00 0.00 H new ATOM 0 HB ILE A 7 39.463 21.313 -19.067 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.165 21.504 -19.290 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.803 20.755 -20.740 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.759 19.400 -20.764 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.800 19.236 -19.330 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.321 18.257 -19.472 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.597 19.902 -20.212 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.805 18.601 -20.084 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.156 19.361 -18.612 1.00 0.00 H new ATOM 140 N SER A 9 41.757 21.912 -14.017 1.00 0.00 N ATOM 141 CA SER A 9 41.215 23.009 -13.156 1.00 0.00 C ATOM 142 C SER A 9 40.486 24.137 -13.975 1.00 0.00 C ATOM 143 O SER A 9 40.117 25.168 -13.394 1.00 0.00 O ATOM 144 CB SER A 9 42.375 23.598 -12.324 1.00 0.00 C ATOM 145 OG SER A 9 42.926 22.610 -11.463 1.00 0.00 O ATOM 0 HA SER A 9 40.454 22.581 -12.503 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.149 23.981 -12.989 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.015 24.442 -11.735 1.00 0.00 H new ATOM 0 HG SER A 9 42.805 21.723 -11.863 1.00 0.00 H new ATOM 151 N TYR A 10 40.257 23.932 -15.297 1.00 0.00 N ATOM 152 CA TYR A 10 39.807 24.978 -16.239 1.00 0.00 C ATOM 153 C TYR A 10 38.269 24.906 -16.362 1.00 0.00 C ATOM 154 O TYR A 10 37.736 24.060 -17.093 1.00 0.00 O ATOM 155 CB TYR A 10 40.562 24.782 -17.587 1.00 0.00 C ATOM 156 CG TYR A 10 40.473 25.954 -18.599 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.960 27.229 -18.305 1.00 0.00 C ATOM 158 CD2 TYR A 10 39.907 25.729 -19.847 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.790 28.266 -19.199 1.00 0.00 C ATOM 160 CE2 TYR A 10 39.781 26.762 -20.754 1.00 0.00 C ATOM 161 CZ TYR A 10 40.209 28.032 -20.427 1.00 0.00 C ATOM 162 OH TYR A 10 40.037 29.063 -21.313 1.00 0.00 O ATOM 0 H TYR A 10 40.383 23.022 -15.740 1.00 0.00 H new ATOM 0 HA TYR A 10 40.043 25.983 -15.888 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.614 24.599 -17.367 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.176 23.884 -18.068 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.473 27.405 -17.371 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.563 24.739 -20.110 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.113 29.263 -18.936 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.345 26.575 -21.724 1.00 0.00 H new ATOM 0 HH TYR A 10 39.614 28.725 -22.130 1.00 0.00 H new ATOM 172 N THR A 11 37.576 25.801 -15.620 1.00 0.00 N ATOM 173 CA THR A 11 36.100 25.748 -15.415 1.00 0.00 C ATOM 174 C THR A 11 35.351 26.333 -16.656 1.00 0.00 C ATOM 175 O THR A 11 35.782 27.344 -17.224 1.00 0.00 O ATOM 176 CB THR A 11 35.699 26.512 -14.095 1.00 0.00 C ATOM 177 OG1 THR A 11 36.675 26.381 -13.067 1.00 0.00 O ATOM 178 CG2 THR A 11 34.354 26.094 -13.468 1.00 0.00 C ATOM 0 H THR A 11 38.022 26.585 -15.143 1.00 0.00 H new ATOM 0 HA THR A 11 35.801 24.706 -15.305 1.00 0.00 H new ATOM 0 HB THR A 11 35.617 27.540 -14.449 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.381 26.873 -12.272 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.175 26.680 -12.566 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.549 26.271 -14.182 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.385 25.035 -13.212 1.00 0.00 H new ATOM 186 N PHE A 12 34.205 25.706 -16.986 1.00 0.00 N ATOM 187 CA PHE A 12 33.226 26.239 -17.971 1.00 0.00 C ATOM 188 C PHE A 12 31.826 25.965 -17.360 1.00 0.00 C ATOM 189 O PHE A 12 31.551 24.822 -16.967 1.00 0.00 O ATOM 190 CB PHE A 12 33.272 25.607 -19.387 1.00 0.00 C ATOM 191 CG PHE A 12 34.633 25.365 -20.075 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.359 26.420 -20.614 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.139 24.073 -20.180 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.559 26.184 -21.249 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.327 23.848 -20.837 1.00 0.00 C ATOM 196 CZ PHE A 12 37.050 24.897 -21.349 1.00 0.00 C ATOM 0 H PHE A 12 33.926 24.813 -16.580 1.00 0.00 H new ATOM 0 HA PHE A 12 33.465 27.290 -18.131 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.760 24.646 -19.331 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.683 26.244 -20.047 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.981 27.429 -20.535 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.598 23.245 -19.745 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.117 27.008 -21.670 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.694 22.838 -20.951 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.000 24.716 -21.829 1.00 0.00 H new ATOM 206 N ARG A 13 30.950 26.982 -17.328 1.00 0.00 N ATOM 207 CA ARG A 13 29.637 26.890 -16.616 1.00 0.00 C ATOM 208 C ARG A 13 28.562 27.460 -17.577 1.00 0.00 C ATOM 209 O ARG A 13 28.670 28.628 -17.976 1.00 0.00 O ATOM 210 CB ARG A 13 29.608 27.636 -15.253 1.00 0.00 C ATOM 211 CG ARG A 13 30.644 27.213 -14.180 1.00 0.00 C ATOM 212 CD ARG A 13 30.464 27.904 -12.822 1.00 0.00 C ATOM 213 NE ARG A 13 31.509 27.442 -11.874 1.00 0.00 N ATOM 214 CZ ARG A 13 31.823 28.013 -10.682 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.245 29.099 -10.147 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.790 27.446 -9.984 1.00 0.00 N ATOM 0 H ARG A 13 31.114 27.881 -17.781 1.00 0.00 H new ATOM 0 HA ARG A 13 29.447 25.846 -16.365 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.743 28.700 -15.449 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.613 27.515 -14.825 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.582 26.134 -14.037 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.645 27.427 -14.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.525 28.985 -12.944 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.475 27.684 -12.421 1.00 0.00 H new ATOM 0 HE ARG A 13 32.043 26.616 -12.144 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.494 29.575 -10.646 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.557 29.449 -9.241 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.263 26.618 -10.347 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.064 27.836 -9.082 1.00 0.00 H new ATOM 230 N GLY A 14 27.554 26.634 -17.939 1.00 0.00 N ATOM 231 CA GLY A 14 26.487 27.023 -18.898 1.00 0.00 C ATOM 232 C GLY A 14 25.122 26.264 -18.725 1.00 0.00 C ATOM 233 O GLY A 14 24.849 25.957 -17.558 1.00 0.00 O ATOM 0 H GLY A 14 27.455 25.685 -17.579 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.304 28.093 -18.799 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.852 26.854 -19.911 1.00 0.00 H new ATOM 237 N PRO A 15 24.214 25.956 -19.736 1.00 0.00 N ATOM 238 CA PRO A 15 22.850 25.365 -19.473 1.00 0.00 C ATOM 239 C PRO A 15 22.595 23.878 -19.938 1.00 0.00 C ATOM 240 O PRO A 15 21.546 23.517 -20.490 1.00 0.00 O ATOM 241 CB PRO A 15 22.041 26.418 -20.256 1.00 0.00 C ATOM 242 CG PRO A 15 22.921 26.941 -21.409 1.00 0.00 C ATOM 243 CD PRO A 15 24.304 26.333 -21.175 1.00 0.00 C ATOM 0 HA PRO A 15 22.615 25.222 -18.418 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.123 25.979 -20.647 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.748 27.237 -19.600 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.519 26.641 -22.377 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.965 28.030 -21.406 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.488 25.471 -21.816 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.105 27.048 -21.364 1.00 0.00 H new ATOM 251 N GLY A 16 23.636 23.081 -19.698 1.00 0.00 N ATOM 252 CA GLY A 16 23.808 21.735 -20.271 1.00 0.00 C ATOM 253 C GLY A 16 24.544 20.764 -19.330 1.00 0.00 C ATOM 254 O GLY A 16 25.192 21.192 -18.367 1.00 0.00 O ATOM 0 H GLY A 16 24.405 23.355 -19.086 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.829 21.323 -20.514 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.362 21.814 -21.207 1.00 0.00 H new ATOM 258 N CYS A 17 24.451 19.445 -19.633 1.00 0.00 N ATOM 259 CA CYS A 17 25.286 18.389 -18.984 1.00 0.00 C ATOM 260 C CYS A 17 25.490 17.244 -20.060 1.00 0.00 C ATOM 261 O CYS A 17 24.705 16.286 -20.000 1.00 0.00 O ATOM 262 CB CYS A 17 24.792 17.908 -17.586 1.00 0.00 C ATOM 263 SG CYS A 17 26.207 17.622 -16.499 1.00 0.00 S ATOM 0 H CYS A 17 23.801 19.080 -20.329 1.00 0.00 H new ATOM 0 HA CYS A 17 26.252 18.809 -18.704 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.131 18.655 -17.147 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.212 16.991 -17.691 1.00 0.00 H new ATOM 268 N PRO A 18 26.470 17.255 -21.045 1.00 0.00 N ATOM 269 CA PRO A 18 26.717 16.106 -21.965 1.00 0.00 C ATOM 270 C PRO A 18 27.580 14.974 -21.311 1.00 0.00 C ATOM 271 O PRO A 18 28.171 15.193 -20.245 1.00 0.00 O ATOM 272 CB PRO A 18 27.350 16.827 -23.176 1.00 0.00 C ATOM 273 CG PRO A 18 28.113 18.037 -22.644 1.00 0.00 C ATOM 274 CD PRO A 18 27.354 18.405 -21.377 1.00 0.00 C ATOM 0 HA PRO A 18 25.832 15.534 -22.243 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.021 16.157 -23.713 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.580 17.139 -23.881 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.154 17.794 -22.432 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.117 18.857 -23.362 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.046 18.608 -20.559 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.767 19.310 -21.529 1.00 0.00 H new ATOM 282 N THR A 19 27.682 13.787 -21.972 1.00 0.00 N ATOM 283 CA THR A 19 28.611 12.687 -21.553 1.00 0.00 C ATOM 284 C THR A 19 30.105 13.078 -21.834 1.00 0.00 C ATOM 285 O THR A 19 30.410 13.649 -22.888 1.00 0.00 O ATOM 286 CB THR A 19 28.181 11.288 -22.079 1.00 0.00 C ATOM 287 OG1 THR A 19 28.933 10.321 -21.361 1.00 0.00 O ATOM 288 CG2 THR A 19 28.327 10.949 -23.576 1.00 0.00 C ATOM 0 H THR A 19 27.132 13.563 -22.801 1.00 0.00 H new ATOM 0 HA THR A 19 28.535 12.574 -20.472 1.00 0.00 H new ATOM 0 HB THR A 19 27.102 11.290 -21.927 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.687 9.423 -21.666 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.977 9.932 -23.755 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.733 11.646 -24.167 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.375 11.029 -23.867 1.00 0.00 H new ATOM 296 N LEU A 20 30.978 12.773 -20.856 1.00 0.00 N ATOM 297 CA LEU A 20 32.377 13.297 -20.781 1.00 0.00 C ATOM 298 C LEU A 20 33.347 12.213 -20.242 1.00 0.00 C ATOM 299 O LEU A 20 33.022 11.490 -19.294 1.00 0.00 O ATOM 300 CB LEU A 20 32.409 14.598 -19.877 1.00 0.00 C ATOM 301 CG LEU A 20 31.906 15.939 -20.549 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.291 16.939 -19.546 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.998 16.655 -21.396 1.00 0.00 C ATOM 0 H LEU A 20 30.741 12.151 -20.083 1.00 0.00 H new ATOM 0 HA LEU A 20 32.712 13.561 -21.784 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.802 14.412 -18.991 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.433 14.751 -19.536 1.00 0.00 H new ATOM 0 HG LEU A 20 31.116 15.608 -21.223 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.968 17.835 -20.077 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.434 16.480 -19.054 1.00 0.00 H new ATOM 0 HD13 LEU A 20 32.037 17.209 -18.798 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.584 17.567 -21.827 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.846 16.907 -20.759 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.330 15.993 -22.196 1.00 0.00 H new ATOM 315 N LYS A 21 34.570 12.196 -20.821 1.00 0.00 N ATOM 316 CA LYS A 21 35.655 11.216 -20.554 1.00 0.00 C ATOM 317 C LYS A 21 36.071 11.008 -19.035 1.00 0.00 C ATOM 318 O LYS A 21 35.865 11.995 -18.316 1.00 0.00 O ATOM 319 CB LYS A 21 36.953 11.561 -21.377 1.00 0.00 C ATOM 320 CG LYS A 21 36.971 11.883 -22.903 1.00 0.00 C ATOM 321 CD LYS A 21 36.507 10.764 -23.859 1.00 0.00 C ATOM 322 CE LYS A 21 36.597 11.138 -25.345 1.00 0.00 C ATOM 323 NZ LYS A 21 36.135 10.018 -26.178 1.00 0.00 N ATOM 0 H LYS A 21 34.841 12.892 -21.516 1.00 0.00 H new ATOM 0 HA LYS A 21 35.207 10.275 -20.874 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.405 12.420 -20.882 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.631 10.719 -21.238 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.342 12.757 -23.073 1.00 0.00 H new ATOM 0 HG3 LYS A 21 37.987 12.164 -23.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.111 9.874 -23.681 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.476 10.502 -23.622 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.991 12.022 -25.543 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.625 11.392 -25.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.200 10.282 -27.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.730 9.184 -26.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.147 9.795 -25.942 1.00 0.00 H new ATOM 337 N PRO A 22 36.671 9.877 -18.482 1.00 0.00 N ATOM 338 CA PRO A 22 37.070 9.790 -17.048 1.00 0.00 C ATOM 339 C PRO A 22 38.264 10.726 -16.673 1.00 0.00 C ATOM 340 O PRO A 22 39.173 10.918 -17.489 1.00 0.00 O ATOM 341 CB PRO A 22 37.375 8.295 -16.848 1.00 0.00 C ATOM 342 CG PRO A 22 37.752 7.750 -18.224 1.00 0.00 C ATOM 343 CD PRO A 22 36.902 8.580 -19.177 1.00 0.00 C ATOM 0 HA PRO A 22 36.286 10.145 -16.380 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.190 8.155 -16.137 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.508 7.771 -16.446 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.816 7.870 -18.426 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.530 6.686 -18.310 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.413 8.731 -20.128 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.959 8.080 -19.398 1.00 0.00 H new ATOM 361 N ILE A 24 37.508 14.174 -15.494 1.00 0.00 N ATOM 362 CA ILE A 24 36.988 15.575 -15.517 1.00 0.00 C ATOM 363 C ILE A 24 35.959 15.527 -14.341 1.00 0.00 C ATOM 364 O ILE A 24 35.032 14.703 -14.376 1.00 0.00 O ATOM 365 CB ILE A 24 36.341 16.002 -16.891 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.311 15.912 -18.139 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.674 17.434 -16.850 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.640 15.751 -19.511 1.00 0.00 C ATOM 0 HA ILE A 24 37.767 16.329 -15.405 1.00 0.00 H new ATOM 0 HB ILE A 24 35.563 15.252 -17.032 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.924 16.813 -18.162 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.987 15.070 -17.987 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.249 17.665 -17.827 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.885 17.446 -16.098 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.428 18.179 -16.597 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.405 15.701 -20.286 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.051 14.834 -19.523 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.988 16.604 -19.699 1.00 0.00 H new ATOM 380 N THR A 25 36.042 16.497 -13.405 1.00 0.00 N ATOM 381 CA THR A 25 34.994 16.699 -12.361 1.00 0.00 C ATOM 382 C THR A 25 33.827 17.571 -12.897 1.00 0.00 C ATOM 383 O THR A 25 33.850 18.804 -12.953 1.00 0.00 O ATOM 384 CB THR A 25 35.547 17.133 -11.004 1.00 0.00 C ATOM 385 OG1 THR A 25 34.525 16.973 -10.031 1.00 0.00 O ATOM 386 CG2 THR A 25 36.122 18.545 -10.840 1.00 0.00 C ATOM 0 H THR A 25 36.819 17.155 -13.345 1.00 0.00 H new ATOM 0 HA THR A 25 34.564 15.721 -12.145 1.00 0.00 H new ATOM 0 HB THR A 25 36.417 16.487 -10.886 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.864 17.246 -9.153 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.468 18.680 -9.815 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.959 18.679 -11.526 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.349 19.281 -11.062 1.00 0.00 H new ATOM 394 N VAL A 26 32.862 16.769 -13.269 1.00 0.00 N ATOM 395 CA VAL A 26 31.633 17.152 -14.018 1.00 0.00 C ATOM 396 C VAL A 26 30.542 17.028 -12.905 1.00 0.00 C ATOM 397 O VAL A 26 30.334 15.938 -12.354 1.00 0.00 O ATOM 398 CB VAL A 26 31.378 16.237 -15.276 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.092 16.608 -16.085 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.539 16.167 -16.301 1.00 0.00 C ATOM 0 H VAL A 26 32.888 15.771 -13.059 1.00 0.00 H new ATOM 0 HA VAL A 26 31.670 18.144 -14.469 1.00 0.00 H new ATOM 0 HB VAL A 26 31.267 15.264 -14.797 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.988 15.932 -16.934 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.218 16.517 -15.440 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.172 17.634 -16.446 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.258 15.511 -17.125 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.745 17.166 -16.686 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.432 15.775 -15.814 1.00 0.00 H new ATOM 410 N ARG A 27 29.873 18.158 -12.611 1.00 0.00 N ATOM 411 CA ARG A 27 28.879 18.272 -11.515 1.00 0.00 C ATOM 412 C ARG A 27 27.588 18.797 -12.208 1.00 0.00 C ATOM 413 O ARG A 27 27.401 20.011 -12.360 1.00 0.00 O ATOM 414 CB ARG A 27 29.505 19.173 -10.407 1.00 0.00 C ATOM 415 CG ARG A 27 28.721 19.261 -9.076 1.00 0.00 C ATOM 416 CD ARG A 27 29.389 20.149 -8.015 1.00 0.00 C ATOM 417 NE ARG A 27 28.567 20.173 -6.774 1.00 0.00 N ATOM 418 CZ ARG A 27 27.741 21.172 -6.364 1.00 0.00 C ATOM 419 NH1 ARG A 27 27.518 22.326 -7.009 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.101 20.990 -5.224 1.00 0.00 N ATOM 0 H ARG A 27 30.004 19.027 -13.128 1.00 0.00 H new ATOM 0 HA ARG A 27 28.613 17.351 -10.995 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.507 18.804 -10.191 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.616 20.181 -10.807 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.722 19.645 -9.280 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.600 18.257 -8.670 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.387 19.773 -7.792 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.509 21.162 -8.400 1.00 0.00 H new ATOM 0 HE ARG A 27 28.630 19.355 -6.168 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.990 22.516 -7.893 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.876 23.014 -6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.238 20.129 -4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.470 21.710 -4.873 1.00 0.00 H new ATOM 434 N CYS A 28 26.711 17.843 -12.600 1.00 0.00 N ATOM 435 CA CYS A 28 25.420 18.120 -13.287 1.00 0.00 C ATOM 436 C CYS A 28 24.383 18.786 -12.344 1.00 0.00 C ATOM 437 O CYS A 28 24.215 18.356 -11.199 1.00 0.00 O ATOM 438 CB CYS A 28 24.831 16.805 -13.826 1.00 0.00 C ATOM 439 SG CYS A 28 25.818 16.160 -15.187 1.00 0.00 S ATOM 0 H CYS A 28 26.878 16.848 -12.448 1.00 0.00 H new ATOM 0 HA CYS A 28 25.628 18.813 -14.102 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.786 16.068 -13.024 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.808 16.973 -14.163 1.00 0.00 H new