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= -0.212 USER MOD Single : A 9 SER OG : rot 29:sc= 0.051 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 19 THR OG1 : rot 27:sc= 0.013 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 22.717 23.614 -14.320 1.00 0.00 N ATOM 15 CA LYS A 2 24.082 23.921 -14.839 1.00 0.00 C ATOM 16 C LYS A 2 25.079 22.782 -14.476 1.00 0.00 C ATOM 17 O LYS A 2 25.106 22.318 -13.332 1.00 0.00 O ATOM 18 CB LYS A 2 24.579 25.343 -14.411 1.00 0.00 C ATOM 19 CG LYS A 2 24.846 25.739 -12.927 1.00 0.00 C ATOM 20 CD LYS A 2 26.221 25.308 -12.358 1.00 0.00 C ATOM 21 CE LYS A 2 26.489 25.685 -10.886 1.00 0.00 C ATOM 22 NZ LYS A 2 26.887 27.095 -10.690 1.00 0.00 N ATOM 0 HA LYS A 2 24.027 23.958 -15.927 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.509 25.521 -14.951 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.847 26.054 -14.794 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.758 26.822 -12.837 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.063 25.303 -12.307 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.311 24.226 -12.458 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.003 25.751 -12.975 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.591 25.487 -10.301 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.274 25.039 -10.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.049 27.272 -9.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.761 27.286 -11.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.131 27.720 -11.034 1.00 0.00 H new ATOM 36 N TYR A 3 25.915 22.402 -15.466 1.00 0.00 N ATOM 37 CA TYR A 3 27.110 21.550 -15.323 1.00 0.00 C ATOM 38 C TYR A 3 28.275 22.517 -14.989 1.00 0.00 C ATOM 39 O TYR A 3 28.428 23.561 -15.640 1.00 0.00 O ATOM 40 CB TYR A 3 27.347 20.754 -16.647 1.00 0.00 C ATOM 41 CG TYR A 3 27.637 21.453 -18.026 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.799 22.428 -18.569 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.712 21.023 -18.797 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.030 22.958 -19.821 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.900 21.512 -20.076 1.00 0.00 C ATOM 46 CZ TYR A 3 28.074 22.490 -20.583 1.00 0.00 C ATOM 47 OH TYR A 3 28.305 23.009 -21.830 1.00 0.00 O ATOM 0 H TYR A 3 25.766 22.696 -16.431 1.00 0.00 H new ATOM 0 HA TYR A 3 27.010 20.802 -14.536 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.184 20.082 -16.458 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.465 20.131 -16.795 1.00 0.00 H new ATOM 0 HD1 TYR A 3 25.951 22.775 -17.996 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.406 20.301 -18.393 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.391 23.740 -20.203 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.703 21.123 -20.684 1.00 0.00 H new ATOM 0 HH TYR A 3 29.082 22.566 -22.230 1.00 0.00 H new ATOM 57 N GLU A 4 29.002 22.207 -13.901 1.00 0.00 N ATOM 58 CA GLU A 4 30.200 22.973 -13.485 1.00 0.00 C ATOM 59 C GLU A 4 31.305 21.980 -13.888 1.00 0.00 C ATOM 60 O GLU A 4 31.555 21.002 -13.168 1.00 0.00 O ATOM 61 CB GLU A 4 30.162 23.373 -11.986 1.00 0.00 C ATOM 62 CG GLU A 4 31.487 23.971 -11.467 1.00 0.00 C ATOM 63 CD GLU A 4 31.387 24.488 -10.041 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.990 25.659 -9.852 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.704 23.728 -9.101 1.00 0.00 O ATOM 0 H GLU A 4 28.781 21.424 -13.286 1.00 0.00 H new ATOM 0 HA GLU A 4 30.325 23.954 -13.944 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.363 24.098 -11.833 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.913 22.494 -11.391 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.267 23.211 -11.518 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.793 24.786 -12.123 1.00 0.00 H new ATOM 72 N TYR A 5 31.910 22.280 -15.049 1.00 0.00 N ATOM 73 CA TYR A 5 32.785 21.322 -15.734 1.00 0.00 C ATOM 74 C TYR A 5 34.199 21.930 -15.865 1.00 0.00 C ATOM 75 O TYR A 5 34.482 22.637 -16.838 1.00 0.00 O ATOM 76 CB TYR A 5 32.035 20.803 -17.010 1.00 0.00 C ATOM 77 CG TYR A 5 32.354 21.332 -18.429 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.779 22.504 -18.892 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.113 20.571 -19.311 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.916 22.869 -20.219 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.264 20.955 -20.629 1.00 0.00 C ATOM 82 CZ TYR A 5 32.664 22.105 -21.084 1.00 0.00 C ATOM 83 OH TYR A 5 32.791 22.475 -22.397 1.00 0.00 O ATOM 0 H TYR A 5 31.808 23.174 -15.529 1.00 0.00 H new ATOM 0 HA TYR A 5 32.989 20.405 -15.181 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.178 19.723 -17.039 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.973 20.979 -16.842 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.222 23.135 -18.215 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.591 19.668 -18.961 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.430 23.764 -20.580 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.854 20.351 -21.303 1.00 0.00 H new ATOM 0 HH TYR A 5 33.354 21.825 -22.867 1.00 0.00 H new ATOM 93 N THR A 6 35.062 21.616 -14.869 1.00 0.00 N ATOM 94 CA THR A 6 36.516 21.891 -14.900 1.00 0.00 C ATOM 95 C THR A 6 37.192 20.698 -15.606 1.00 0.00 C ATOM 96 O THR A 6 37.031 19.543 -15.187 1.00 0.00 O ATOM 97 CB THR A 6 37.144 22.001 -13.471 1.00 0.00 C ATOM 98 OG1 THR A 6 36.542 21.091 -12.556 1.00 0.00 O ATOM 99 CG2 THR A 6 37.124 23.391 -12.857 1.00 0.00 C ATOM 0 H THR A 6 34.761 21.158 -14.009 1.00 0.00 H new ATOM 0 HA THR A 6 36.669 22.842 -15.410 1.00 0.00 H new ATOM 0 HB THR A 6 38.190 21.744 -13.638 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.961 21.187 -11.675 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.582 23.359 -11.868 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.682 24.078 -13.493 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.093 23.735 -12.768 1.00 0.00 H new ATOM 107 N ILE A 7 38.000 21.033 -16.629 1.00 0.00 N ATOM 108 CA ILE A 7 38.835 20.048 -17.371 1.00 0.00 C ATOM 109 C ILE A 7 40.234 20.158 -16.640 1.00 0.00 C ATOM 110 O ILE A 7 40.850 21.208 -16.869 1.00 0.00 O ATOM 111 CB ILE A 7 38.844 20.184 -18.947 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.461 20.404 -19.662 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.625 19.009 -19.627 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.321 19.375 -19.556 1.00 0.00 C ATOM 0 H ILE A 7 38.098 21.989 -16.970 1.00 0.00 H new ATOM 0 HA ILE A 7 38.428 19.038 -17.326 1.00 0.00 H new ATOM 0 HB ILE A 7 39.368 21.128 -19.093 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.065 21.352 -19.298 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.672 20.533 -20.724 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.608 19.139 -20.709 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.658 19.008 -19.278 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.154 18.061 -19.368 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.460 19.726 -20.124 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.656 18.419 -19.958 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.039 19.250 -18.510 1.00 0.00 H new ATOM 140 N SER A 9 41.726 21.759 -13.998 1.00 0.00 N ATOM 141 CA SER A 9 41.216 22.882 -13.149 1.00 0.00 C ATOM 142 C SER A 9 40.533 24.027 -13.985 1.00 0.00 C ATOM 143 O SER A 9 40.219 25.087 -13.425 1.00 0.00 O ATOM 144 CB SER A 9 42.391 23.435 -12.313 1.00 0.00 C ATOM 145 OG SER A 9 42.898 22.435 -11.439 1.00 0.00 O ATOM 0 HA SER A 9 40.435 22.489 -12.497 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.184 23.782 -12.975 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.059 24.297 -11.734 1.00 0.00 H new ATOM 0 HG SER A 9 42.748 21.550 -11.832 1.00 0.00 H new ATOM 151 N TYR A 10 40.278 23.800 -15.298 1.00 0.00 N ATOM 152 CA TYR A 10 39.873 24.846 -16.262 1.00 0.00 C ATOM 153 C TYR A 10 38.334 24.867 -16.389 1.00 0.00 C ATOM 154 O TYR A 10 37.753 24.084 -17.153 1.00 0.00 O ATOM 155 CB TYR A 10 40.614 24.590 -17.610 1.00 0.00 C ATOM 156 CG TYR A 10 40.581 25.743 -18.654 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.982 27.046 -18.348 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.143 25.472 -19.945 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.843 28.061 -19.272 1.00 0.00 C ATOM 160 CE2 TYR A 10 40.059 26.483 -20.881 1.00 0.00 C ATOM 161 CZ TYR A 10 40.392 27.778 -20.543 1.00 0.00 C ATOM 162 OH TYR A 10 40.240 28.787 -21.457 1.00 0.00 O ATOM 0 H TYR A 10 40.350 22.874 -15.719 1.00 0.00 H new ATOM 0 HA TYR A 10 40.160 25.840 -15.920 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.656 24.362 -17.388 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.184 23.701 -18.071 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.405 27.261 -17.378 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.867 24.464 -20.217 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.088 29.077 -18.999 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.730 26.258 -21.885 1.00 0.00 H new ATOM 0 HH TYR A 10 39.915 28.415 -22.303 1.00 0.00 H new ATOM 172 N THR A 11 37.691 25.779 -15.621 1.00 0.00 N ATOM 173 CA THR A 11 36.212 25.805 -15.431 1.00 0.00 C ATOM 174 C THR A 11 35.515 26.483 -16.654 1.00 0.00 C ATOM 175 O THR A 11 35.985 27.516 -17.147 1.00 0.00 O ATOM 176 CB THR A 11 35.825 26.552 -14.095 1.00 0.00 C ATOM 177 OG1 THR A 11 36.791 26.374 -13.065 1.00 0.00 O ATOM 178 CG2 THR A 11 34.461 26.160 -13.489 1.00 0.00 C ATOM 0 H THR A 11 38.178 26.518 -15.114 1.00 0.00 H new ATOM 0 HA THR A 11 35.864 24.775 -15.357 1.00 0.00 H new ATOM 0 HB THR A 11 35.776 27.590 -14.424 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.505 26.857 -12.262 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.292 26.730 -12.575 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.669 26.378 -14.205 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.458 25.095 -13.258 1.00 0.00 H new ATOM 186 N PHE A 12 34.367 25.904 -17.047 1.00 0.00 N ATOM 187 CA PHE A 12 33.406 26.524 -18.005 1.00 0.00 C ATOM 188 C PHE A 12 32.004 26.183 -17.411 1.00 0.00 C ATOM 189 O PHE A 12 31.778 25.028 -17.021 1.00 0.00 O ATOM 190 CB PHE A 12 33.473 26.084 -19.496 1.00 0.00 C ATOM 191 CG PHE A 12 34.810 25.617 -20.103 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.677 26.529 -20.684 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.141 24.266 -20.106 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.822 26.090 -21.311 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.288 23.839 -20.738 1.00 0.00 C ATOM 196 CZ PHE A 12 37.137 24.747 -21.326 1.00 0.00 C ATOM 0 H PHE A 12 34.069 24.988 -16.713 1.00 0.00 H new ATOM 0 HA PHE A 12 33.650 27.584 -18.080 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.757 25.273 -19.627 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.119 26.922 -20.097 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.454 27.585 -20.645 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.499 23.552 -19.613 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.477 26.801 -21.793 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.522 22.785 -20.772 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.048 24.410 -21.798 1.00 0.00 H new ATOM 206 N ARG A 13 31.068 27.150 -17.370 1.00 0.00 N ATOM 207 CA ARG A 13 29.769 26.989 -16.643 1.00 0.00 C ATOM 208 C ARG A 13 28.647 27.454 -17.607 1.00 0.00 C ATOM 209 O ARG A 13 28.680 28.606 -18.059 1.00 0.00 O ATOM 210 CB ARG A 13 29.700 27.777 -15.306 1.00 0.00 C ATOM 211 CG ARG A 13 30.761 27.438 -14.226 1.00 0.00 C ATOM 212 CD ARG A 13 30.563 28.176 -12.896 1.00 0.00 C ATOM 213 NE ARG A 13 31.631 27.792 -11.938 1.00 0.00 N ATOM 214 CZ ARG A 13 31.997 28.476 -10.824 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.458 29.625 -10.387 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.975 27.963 -10.101 1.00 0.00 N ATOM 0 H ARG A 13 31.176 28.055 -17.828 1.00 0.00 H new ATOM 0 HA ARG A 13 29.655 25.942 -16.361 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.780 28.839 -15.536 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.713 27.618 -14.871 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.742 26.364 -14.039 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.750 27.676 -14.617 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.582 29.253 -13.062 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.585 27.935 -12.479 1.00 0.00 H new ATOM 0 HE ARG A 13 32.139 26.930 -12.137 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.699 30.063 -10.909 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.808 30.060 -9.533 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.419 27.091 -10.389 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.287 28.439 -9.255 1.00 0.00 H new ATOM 230 N GLY A 14 27.679 26.557 -17.903 1.00 0.00 N ATOM 231 CA GLY A 14 26.565 26.840 -18.845 1.00 0.00 C ATOM 232 C GLY A 14 25.237 26.033 -18.596 1.00 0.00 C ATOM 233 O GLY A 14 25.079 25.630 -17.436 1.00 0.00 O ATOM 0 H GLY A 14 27.645 25.621 -17.500 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.336 27.905 -18.798 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.909 26.633 -19.858 1.00 0.00 H new ATOM 237 N PRO A 15 24.243 25.780 -19.540 1.00 0.00 N ATOM 238 CA PRO A 15 22.905 25.179 -19.190 1.00 0.00 C ATOM 239 C PRO A 15 22.615 23.704 -19.662 1.00 0.00 C ATOM 240 O PRO A 15 21.524 23.357 -20.138 1.00 0.00 O ATOM 241 CB PRO A 15 22.036 26.252 -19.872 1.00 0.00 C ATOM 242 CG PRO A 15 22.814 26.807 -21.080 1.00 0.00 C ATOM 243 CD PRO A 15 24.218 26.216 -20.965 1.00 0.00 C ATOM 0 HA PRO A 15 22.753 25.005 -18.125 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.087 25.823 -20.195 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.801 27.053 -19.171 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.341 26.517 -22.018 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.844 27.896 -21.061 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.369 25.383 -21.651 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.992 26.952 -21.182 1.00 0.00 H new ATOM 251 N GLY A 16 23.664 22.895 -19.509 1.00 0.00 N ATOM 252 CA GLY A 16 23.782 21.562 -20.129 1.00 0.00 C ATOM 253 C GLY A 16 24.177 20.444 -19.151 1.00 0.00 C ATOM 254 O GLY A 16 24.462 20.692 -17.973 1.00 0.00 O ATOM 0 H GLY A 16 24.473 23.146 -18.942 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.830 21.304 -20.593 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.523 21.609 -20.927 1.00 0.00 H new ATOM 258 N CYS A 17 24.195 19.199 -19.683 1.00 0.00 N ATOM 259 CA CYS A 17 24.768 18.007 -18.993 1.00 0.00 C ATOM 260 C CYS A 17 25.326 17.051 -20.124 1.00 0.00 C ATOM 261 O CYS A 17 24.620 16.082 -20.445 1.00 0.00 O ATOM 262 CB CYS A 17 23.798 17.336 -17.988 1.00 0.00 C ATOM 263 SG CYS A 17 24.611 15.944 -17.183 1.00 0.00 S ATOM 0 H CYS A 17 23.813 18.987 -20.605 1.00 0.00 H new ATOM 0 HA CYS A 17 25.586 18.303 -18.336 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.476 18.061 -17.241 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.902 16.994 -18.507 1.00 0.00 H new ATOM 268 N PRO A 18 26.546 17.235 -20.756 1.00 0.00 N ATOM 269 CA PRO A 18 27.100 16.276 -21.751 1.00 0.00 C ATOM 270 C PRO A 18 27.829 15.064 -21.085 1.00 0.00 C ATOM 271 O PRO A 18 28.315 15.184 -19.953 1.00 0.00 O ATOM 272 CB PRO A 18 28.010 17.194 -22.592 1.00 0.00 C ATOM 273 CG PRO A 18 28.519 18.303 -21.670 1.00 0.00 C ATOM 274 CD PRO A 18 27.400 18.448 -20.645 1.00 0.00 C ATOM 0 HA PRO A 18 26.348 15.766 -22.354 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.844 16.630 -23.010 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.458 17.616 -23.432 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.464 18.032 -21.199 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.689 19.232 -22.214 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.809 18.541 -19.639 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.817 19.349 -20.836 1.00 0.00 H new ATOM 282 N THR A 19 27.953 13.936 -21.827 1.00 0.00 N ATOM 283 CA THR A 19 28.797 12.770 -21.442 1.00 0.00 C ATOM 284 C THR A 19 30.259 13.059 -21.887 1.00 0.00 C ATOM 285 O THR A 19 30.497 13.453 -23.036 1.00 0.00 O ATOM 286 CB THR A 19 28.305 11.450 -22.096 1.00 0.00 C ATOM 287 OG1 THR A 19 28.071 11.627 -23.489 1.00 0.00 O ATOM 288 CG2 THR A 19 27.071 10.793 -21.455 1.00 0.00 C ATOM 0 H THR A 19 27.469 13.806 -22.715 1.00 0.00 H new ATOM 0 HA THR A 19 28.733 12.637 -20.362 1.00 0.00 H new ATOM 0 HB THR A 19 29.128 10.758 -21.918 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.644 12.346 -23.828 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.822 9.880 -21.996 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.287 10.550 -20.415 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.228 11.482 -21.499 1.00 0.00 H new ATOM 296 N LEU A 20 31.195 12.862 -20.940 1.00 0.00 N ATOM 297 CA LEU A 20 32.618 13.289 -21.081 1.00 0.00 C ATOM 298 C LEU A 20 33.581 12.178 -20.554 1.00 0.00 C ATOM 299 O LEU A 20 33.269 11.481 -19.582 1.00 0.00 O ATOM 300 CB LEU A 20 32.883 14.635 -20.310 1.00 0.00 C ATOM 301 CG LEU A 20 32.233 16.014 -20.696 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.588 17.103 -19.643 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.599 16.551 -22.108 1.00 0.00 C ATOM 0 H LEU A 20 30.996 12.403 -20.051 1.00 0.00 H new ATOM 0 HA LEU A 20 32.812 13.452 -22.141 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.609 14.450 -19.272 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.962 14.791 -20.332 1.00 0.00 H new ATOM 0 HG LEU A 20 31.163 15.808 -20.713 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.129 18.049 -19.929 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.214 16.799 -18.665 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.670 17.225 -19.596 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.100 17.506 -22.275 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.678 16.689 -22.176 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.276 15.836 -22.864 1.00 0.00 H new ATOM 315 N LYS A 21 34.799 12.108 -21.154 1.00 0.00 N ATOM 316 CA LYS A 21 35.970 11.280 -20.731 1.00 0.00 C ATOM 317 C LYS A 21 36.165 11.010 -19.177 1.00 0.00 C ATOM 318 O LYS A 21 35.787 11.950 -18.466 1.00 0.00 O ATOM 319 CB LYS A 21 37.329 11.875 -21.262 1.00 0.00 C ATOM 320 CG LYS A 21 37.566 12.357 -22.723 1.00 0.00 C ATOM 321 CD LYS A 21 37.481 11.298 -23.847 1.00 0.00 C ATOM 322 CE LYS A 21 37.704 11.823 -25.280 1.00 0.00 C ATOM 323 NZ LYS A 21 39.129 11.979 -25.638 1.00 0.00 N ATOM 0 H LYS A 21 35.006 12.655 -21.990 1.00 0.00 H new ATOM 0 HA LYS A 21 35.716 10.321 -21.182 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.557 12.727 -20.622 1.00 0.00 H new ATOM 0 HB3 LYS A 21 38.088 11.117 -21.067 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.838 13.139 -22.942 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.553 12.818 -22.769 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.219 10.521 -23.646 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.500 10.825 -23.802 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.234 11.139 -25.986 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.204 12.785 -25.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.205 12.335 -26.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.579 12.654 -24.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.608 11.058 -25.567 1.00 0.00 H new ATOM 337 N PRO A 22 36.745 9.891 -18.587 1.00 0.00 N ATOM 338 CA PRO A 22 36.935 9.765 -17.113 1.00 0.00 C ATOM 339 C PRO A 22 38.059 10.691 -16.545 1.00 0.00 C ATOM 340 O PRO A 22 39.055 10.944 -17.234 1.00 0.00 O ATOM 341 CB PRO A 22 37.209 8.262 -16.922 1.00 0.00 C ATOM 342 CG PRO A 22 37.808 7.766 -18.237 1.00 0.00 C ATOM 343 CD PRO A 22 37.123 8.632 -19.287 1.00 0.00 C ATOM 0 HA PRO A 22 36.066 10.103 -16.548 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.897 8.094 -16.093 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.290 7.726 -16.687 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.891 7.891 -18.258 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.606 6.707 -18.396 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.791 8.835 -20.124 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.245 8.132 -19.695 1.00 0.00 H new ATOM 361 N ILE A 24 37.226 14.085 -15.320 1.00 0.00 N ATOM 362 CA ILE A 24 36.782 15.516 -15.393 1.00 0.00 C ATOM 363 C ILE A 24 35.849 15.659 -14.145 1.00 0.00 C ATOM 364 O ILE A 24 34.981 14.808 -13.897 1.00 0.00 O ATOM 365 CB ILE A 24 36.109 15.885 -16.779 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.100 15.784 -18.015 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.397 17.293 -16.795 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.467 15.580 -19.394 1.00 0.00 C ATOM 0 HA ILE A 24 37.605 16.230 -15.361 1.00 0.00 H new ATOM 0 HB ILE A 24 35.341 15.120 -16.890 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.697 16.696 -18.047 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.788 14.959 -17.832 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.962 17.470 -17.779 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.610 17.311 -16.042 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.127 18.072 -16.576 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.251 15.528 -20.150 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.896 14.652 -19.398 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.803 16.415 -19.617 1.00 0.00 H new ATOM 380 N THR A 25 35.974 16.813 -13.461 1.00 0.00 N ATOM 381 CA THR A 25 35.014 17.227 -12.392 1.00 0.00 C ATOM 382 C THR A 25 33.803 18.052 -12.992 1.00 0.00 C ATOM 383 O THR A 25 33.566 19.239 -12.736 1.00 0.00 O ATOM 384 CB THR A 25 35.794 17.925 -11.277 1.00 0.00 C ATOM 385 OG1 THR A 25 37.002 17.251 -10.930 1.00 0.00 O ATOM 386 CG2 THR A 25 35.032 18.189 -9.971 1.00 0.00 C ATOM 0 H THR A 25 36.727 17.482 -13.622 1.00 0.00 H new ATOM 0 HA THR A 25 34.534 16.359 -11.940 1.00 0.00 H new ATOM 0 HB THR A 25 35.997 18.890 -11.742 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.457 17.743 -10.215 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.691 18.687 -9.260 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.170 18.825 -10.175 1.00 0.00 H new ATOM 0 HG23 THR A 25 34.693 17.243 -9.550 1.00 0.00 H new ATOM 394 N VAL A 26 33.020 17.255 -13.690 1.00 0.00 N ATOM 395 CA VAL A 26 31.729 17.584 -14.343 1.00 0.00 C ATOM 396 C VAL A 26 30.639 17.154 -13.317 1.00 0.00 C ATOM 397 O VAL A 26 30.521 15.965 -13.000 1.00 0.00 O ATOM 398 CB VAL A 26 31.653 16.979 -15.801 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.787 15.445 -16.014 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.444 17.512 -16.631 1.00 0.00 C ATOM 0 H VAL A 26 33.273 16.278 -13.839 1.00 0.00 H new ATOM 0 HA VAL A 26 31.582 18.643 -14.555 1.00 0.00 H new ATOM 0 HB VAL A 26 32.600 17.367 -16.176 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.710 15.217 -17.077 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.754 15.109 -15.640 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.991 14.932 -15.475 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.453 17.056 -17.621 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.514 17.258 -16.123 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.520 18.595 -16.730 1.00 0.00 H new ATOM 410 N ARG A 27 29.910 18.163 -12.813 1.00 0.00 N ATOM 411 CA ARG A 27 28.892 18.007 -11.748 1.00 0.00 C ATOM 412 C ARG A 27 27.617 18.650 -12.362 1.00 0.00 C ATOM 413 O ARG A 27 27.435 19.873 -12.314 1.00 0.00 O ATOM 414 CB ARG A 27 29.439 18.666 -10.446 1.00 0.00 C ATOM 415 CG ARG A 27 28.608 18.419 -9.162 1.00 0.00 C ATOM 416 CD ARG A 27 29.164 19.117 -7.913 1.00 0.00 C ATOM 417 NE ARG A 27 28.306 18.823 -6.737 1.00 0.00 N ATOM 418 CZ ARG A 27 28.374 19.423 -5.521 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.231 20.390 -5.162 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.515 19.016 -4.605 1.00 0.00 N ATOM 0 H ARG A 27 30.009 19.126 -13.135 1.00 0.00 H new ATOM 0 HA ARG A 27 28.656 16.987 -11.446 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.452 18.302 -10.275 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.510 19.742 -10.608 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.587 18.760 -9.332 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.559 17.346 -8.974 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.183 18.780 -7.722 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.210 20.193 -8.079 1.00 0.00 H new ATOM 0 HE ARG A 27 27.596 18.100 -6.854 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.915 20.740 -5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.199 20.775 -4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.842 18.283 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.525 19.435 -3.675 1.00 0.00 H new ATOM 434 N CYS A 28 26.749 17.776 -12.914 1.00 0.00 N ATOM 435 CA CYS A 28 25.465 18.157 -13.559 1.00 0.00 C ATOM 436 C CYS A 28 24.418 18.690 -12.545 1.00 0.00 C ATOM 437 O CYS A 28 24.261 18.129 -11.457 1.00 0.00 O ATOM 438 CB CYS A 28 24.897 16.936 -14.301 1.00 0.00 C ATOM 439 SG CYS A 28 25.862 16.632 -15.785 1.00 0.00 S ATOM 0 H CYS A 28 26.919 16.770 -12.927 1.00 0.00 H new ATOM 0 HA CYS A 28 25.672 18.970 -14.255 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.922 16.060 -13.653 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.853 17.110 -14.563 1.00 0.00 H new