USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 23:sc= 0.376 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= -0.223 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.119 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 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.080 17.582 -8.973 1.00 0.00 N ATOM 2 CA SER A 1 22.087 18.455 -9.601 1.00 0.00 C ATOM 3 C SER A 1 23.400 17.662 -9.760 1.00 0.00 C ATOM 4 O SER A 1 23.962 17.202 -8.758 1.00 0.00 O ATOM 5 CB SER A 1 22.273 19.718 -8.750 1.00 0.00 C ATOM 6 OG SER A 1 22.750 19.392 -7.450 1.00 0.00 O ATOM 0 H1 SER A 1 20.189 18.106 -8.860 1.00 0.00 H new ATOM 0 H2 SER A 1 20.919 16.749 -9.575 1.00 0.00 H new ATOM 0 H3 SER A 1 21.421 17.274 -8.040 1.00 0.00 H new ATOM 0 HA SER A 1 21.761 18.775 -10.591 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.976 20.391 -9.241 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.325 20.250 -8.670 1.00 0.00 H new ATOM 0 HG SER A 1 23.193 18.518 -7.474 1.00 0.00 H new ATOM 14 N LYS A 2 23.858 17.489 -11.023 1.00 0.00 N ATOM 15 CA LYS A 2 25.133 16.785 -11.370 1.00 0.00 C ATOM 16 C LYS A 2 25.720 17.469 -12.644 1.00 0.00 C ATOM 17 O LYS A 2 25.395 17.072 -13.769 1.00 0.00 O ATOM 18 CB LYS A 2 25.032 15.221 -11.445 1.00 0.00 C ATOM 19 CG LYS A 2 24.078 14.543 -12.472 1.00 0.00 C ATOM 20 CD LYS A 2 24.079 13.000 -12.410 1.00 0.00 C ATOM 21 CE LYS A 2 23.128 12.345 -13.424 1.00 0.00 C ATOM 22 NZ LYS A 2 23.183 10.879 -13.306 1.00 0.00 N ATOM 0 H LYS A 2 23.355 17.834 -11.841 1.00 0.00 H new ATOM 0 HA LYS A 2 25.837 16.900 -10.546 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.036 14.842 -11.638 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.743 14.869 -10.455 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.063 14.902 -12.301 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.362 14.856 -13.477 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.092 12.638 -12.587 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.799 12.685 -11.405 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.109 12.692 -13.253 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.402 12.645 -14.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.535 10.451 -13.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.153 10.552 -13.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.900 10.597 -12.346 1.00 0.00 H new ATOM 36 N TYR A 3 26.552 18.511 -12.433 1.00 0.00 N ATOM 37 CA TYR A 3 27.166 19.325 -13.522 1.00 0.00 C ATOM 38 C TYR A 3 28.521 18.697 -14.002 1.00 0.00 C ATOM 39 O TYR A 3 29.221 18.060 -13.204 1.00 0.00 O ATOM 40 CB TYR A 3 27.259 20.812 -13.041 1.00 0.00 C ATOM 41 CG TYR A 3 28.337 21.152 -11.984 1.00 0.00 C ATOM 42 CD1 TYR A 3 28.046 21.068 -10.631 1.00 0.00 C ATOM 43 CD2 TYR A 3 29.647 21.393 -12.383 1.00 0.00 C ATOM 44 CE1 TYR A 3 29.056 21.196 -9.699 1.00 0.00 C ATOM 45 CE2 TYR A 3 30.647 21.527 -11.446 1.00 0.00 C ATOM 46 CZ TYR A 3 30.354 21.431 -10.102 1.00 0.00 C ATOM 47 OH TYR A 3 31.354 21.535 -9.171 1.00 0.00 O ATOM 0 H TYR A 3 26.823 18.819 -11.499 1.00 0.00 H new ATOM 0 HA TYR A 3 26.541 19.320 -14.415 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.435 21.439 -13.915 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.288 21.096 -12.635 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.029 20.902 -10.306 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.882 21.476 -13.434 1.00 0.00 H new ATOM 0 HE1 TYR A 3 28.828 21.112 -8.647 1.00 0.00 H new ATOM 0 HE2 TYR A 3 31.663 21.708 -11.764 1.00 0.00 H new ATOM 0 HH TYR A 3 32.207 21.700 -9.624 1.00 0.00 H new ATOM 57 N GLU A 4 28.898 18.947 -15.278 1.00 0.00 N ATOM 58 CA GLU A 4 30.242 18.624 -15.838 1.00 0.00 C ATOM 59 C GLU A 4 30.716 19.920 -16.559 1.00 0.00 C ATOM 60 O GLU A 4 30.021 20.378 -17.476 1.00 0.00 O ATOM 61 CB GLU A 4 30.108 17.383 -16.768 1.00 0.00 C ATOM 62 CG GLU A 4 31.401 16.815 -17.394 1.00 0.00 C ATOM 63 CD GLU A 4 31.140 15.553 -18.205 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.365 14.419 -17.785 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.628 15.837 -19.443 1.00 0.00 O ATOM 0 H GLU A 4 28.275 19.383 -15.958 1.00 0.00 H new ATOM 0 HA GLU A 4 30.987 18.349 -15.091 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.633 16.585 -16.197 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.428 17.643 -17.579 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.854 17.570 -18.036 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.119 16.595 -16.604 1.00 0.00 H new ATOM 73 N TYR A 5 31.911 20.443 -16.184 1.00 0.00 N ATOM 74 CA TYR A 5 32.579 21.547 -16.941 1.00 0.00 C ATOM 75 C TYR A 5 34.046 21.206 -17.284 1.00 0.00 C ATOM 76 O TYR A 5 34.905 21.227 -16.396 1.00 0.00 O ATOM 77 CB TYR A 5 32.411 22.928 -16.280 1.00 0.00 C ATOM 78 CG TYR A 5 33.122 23.330 -14.967 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.430 23.802 -14.997 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.424 23.382 -13.767 1.00 0.00 C ATOM 81 CE1 TYR A 5 35.023 24.301 -13.854 1.00 0.00 C ATOM 82 CE2 TYR A 5 33.024 23.878 -12.627 1.00 0.00 C ATOM 83 CZ TYR A 5 34.323 24.335 -12.668 1.00 0.00 C ATOM 84 OH TYR A 5 34.912 24.835 -11.537 1.00 0.00 O ATOM 0 H TYR A 5 32.434 20.124 -15.368 1.00 0.00 H new ATOM 0 HA TYR A 5 32.053 21.630 -17.892 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.704 23.665 -17.027 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.343 23.058 -16.105 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.987 23.778 -15.922 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.403 23.031 -13.726 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.039 24.666 -13.890 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.473 23.908 -11.699 1.00 0.00 H new ATOM 0 HH TYR A 5 34.280 24.786 -10.790 1.00 0.00 H new ATOM 94 N THR A 6 34.308 20.916 -18.578 1.00 0.00 N ATOM 95 CA THR A 6 35.630 20.471 -19.080 1.00 0.00 C ATOM 96 C THR A 6 36.343 21.747 -19.613 1.00 0.00 C ATOM 97 O THR A 6 36.090 22.186 -20.742 1.00 0.00 O ATOM 98 CB THR A 6 35.404 19.335 -20.131 1.00 0.00 C ATOM 99 OG1 THR A 6 34.447 18.384 -19.673 1.00 0.00 O ATOM 100 CG2 THR A 6 36.650 18.518 -20.500 1.00 0.00 C ATOM 0 H THR A 6 33.602 20.985 -19.311 1.00 0.00 H new ATOM 0 HA THR A 6 36.278 20.030 -18.323 1.00 0.00 H new ATOM 0 HB THR A 6 35.072 19.888 -21.010 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.326 17.688 -20.352 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.383 17.758 -21.235 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.407 19.179 -20.921 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.046 18.035 -19.607 1.00 0.00 H new ATOM 108 N VAL A 7 37.207 22.324 -18.752 1.00 0.00 N ATOM 109 CA VAL A 7 37.996 23.561 -19.074 1.00 0.00 C ATOM 110 C VAL A 7 39.461 23.025 -19.329 1.00 0.00 C ATOM 111 O VAL A 7 40.009 22.582 -18.310 1.00 0.00 O ATOM 112 CB VAL A 7 37.792 24.714 -18.003 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.791 25.911 -18.081 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.349 25.318 -17.992 1.00 0.00 C ATOM 0 H VAL A 7 37.386 21.959 -17.817 1.00 0.00 H new ATOM 0 HA VAL A 7 37.662 24.094 -19.964 1.00 0.00 H new ATOM 0 HB VAL A 7 37.990 24.167 -17.081 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.553 26.635 -17.301 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.808 25.546 -17.939 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.710 26.390 -19.057 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.287 26.099 -17.235 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.125 25.743 -18.971 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.628 24.533 -17.763 1.00 0.00 H new HETATM 124 N DPR A 8 40.142 22.991 -20.550 1.00 0.00 N HETATM 125 CA DPR A 8 41.448 22.298 -20.722 1.00 0.00 C HETATM 126 CB DPR A 8 42.010 22.894 -22.022 1.00 0.00 C HETATM 127 CG DPR A 8 40.789 23.223 -22.864 1.00 0.00 C HETATM 128 CD DPR A 8 39.749 23.653 -21.829 1.00 0.00 C HETATM 129 C DPR A 8 41.282 20.746 -20.694 1.00 0.00 C HETATM 130 O DPR A 8 40.191 20.214 -20.943 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.997 24.019 -23.579 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.452 22.359 -23.437 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.747 23.350 -22.133 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.734 24.737 -21.718 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.604 23.786 -21.823 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.662 22.185 -22.532 1.00 0.00 H new HETATM 0 HA DPR A 8 42.154 22.459 -19.908 1.00 0.00 H new ATOM 138 N SER A 9 42.378 20.077 -20.311 1.00 0.00 N ATOM 139 CA SER A 9 42.347 18.642 -19.914 1.00 0.00 C ATOM 140 C SER A 9 41.963 18.471 -18.394 1.00 0.00 C ATOM 141 O SER A 9 42.646 17.753 -17.648 1.00 0.00 O ATOM 142 CB SER A 9 43.705 18.028 -20.312 1.00 0.00 C ATOM 143 OG SER A 9 43.882 18.056 -21.723 1.00 0.00 O ATOM 0 H SER A 9 43.305 20.499 -20.264 1.00 0.00 H new ATOM 0 HA SER A 9 41.562 18.097 -20.438 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.513 18.578 -19.829 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.762 17.000 -19.955 1.00 0.00 H new ATOM 0 HG SER A 9 44.750 17.663 -21.952 1.00 0.00 H new ATOM 149 N TYR A 10 40.845 19.117 -17.933 1.00 0.00 N ATOM 150 CA TYR A 10 40.395 19.081 -16.517 1.00 0.00 C ATOM 151 C TYR A 10 38.846 19.085 -16.595 1.00 0.00 C ATOM 152 O TYR A 10 38.211 20.130 -16.790 1.00 0.00 O ATOM 153 CB TYR A 10 40.987 20.253 -15.655 1.00 0.00 C ATOM 154 CG TYR A 10 41.624 19.810 -14.318 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.973 19.471 -14.261 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.856 19.711 -13.164 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.537 19.043 -13.077 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.427 19.280 -11.983 1.00 0.00 C ATOM 159 CZ TYR A 10 42.765 18.948 -11.938 1.00 0.00 C ATOM 160 OH TYR A 10 43.326 18.516 -10.764 1.00 0.00 O ATOM 0 H TYR A 10 40.239 19.673 -18.537 1.00 0.00 H new ATOM 0 HA TYR A 10 40.760 18.196 -15.997 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.739 20.776 -16.245 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.192 20.969 -15.444 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.582 19.544 -15.150 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.808 19.972 -13.191 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.584 18.782 -13.042 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.823 19.203 -11.091 1.00 0.00 H new ATOM 0 HH TYR A 10 42.645 18.508 -10.059 1.00 0.00 H new ATOM 170 N THR A 11 38.285 17.872 -16.447 1.00 0.00 N ATOM 171 CA THR A 11 36.825 17.587 -16.515 1.00 0.00 C ATOM 172 C THR A 11 36.282 17.799 -15.070 1.00 0.00 C ATOM 173 O THR A 11 36.528 16.938 -14.214 1.00 0.00 O ATOM 174 CB THR A 11 36.619 16.154 -17.109 1.00 0.00 C ATOM 175 OG1 THR A 11 37.384 15.986 -18.300 1.00 0.00 O ATOM 176 CG2 THR A 11 35.176 15.775 -17.489 1.00 0.00 C ATOM 0 H THR A 11 38.842 17.035 -16.272 1.00 0.00 H new ATOM 0 HA THR A 11 36.265 18.245 -17.179 1.00 0.00 H new ATOM 0 HB THR A 11 36.933 15.509 -16.288 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.243 15.083 -18.655 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.159 14.761 -17.889 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.541 15.827 -16.604 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.804 16.468 -18.243 1.00 0.00 H new ATOM 184 N PHE A 12 35.600 18.946 -14.803 1.00 0.00 N ATOM 185 CA PHE A 12 35.095 19.267 -13.434 1.00 0.00 C ATOM 186 C PHE A 12 33.657 18.683 -13.289 1.00 0.00 C ATOM 187 O PHE A 12 32.654 19.352 -13.578 1.00 0.00 O ATOM 188 CB PHE A 12 35.161 20.788 -13.153 1.00 0.00 C ATOM 189 CG PHE A 12 36.569 21.377 -12.935 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.301 21.867 -14.010 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.109 21.452 -11.657 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.538 22.443 -13.801 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.348 22.026 -11.456 1.00 0.00 C ATOM 194 CZ PHE A 12 39.062 22.524 -12.526 1.00 0.00 C ATOM 0 H PHE A 12 35.388 19.656 -15.504 1.00 0.00 H new ATOM 0 HA PHE A 12 35.732 18.805 -12.680 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.696 21.312 -13.988 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.560 21.000 -12.269 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.901 21.797 -15.011 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.556 21.059 -10.816 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.098 22.832 -14.638 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.759 22.085 -10.459 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.030 22.977 -12.367 1.00 0.00 H new ATOM 204 N ARG A 13 33.592 17.409 -12.846 1.00 0.00 N ATOM 205 CA ARG A 13 32.315 16.711 -12.530 1.00 0.00 C ATOM 206 C ARG A 13 32.117 16.821 -10.992 1.00 0.00 C ATOM 207 O ARG A 13 33.038 16.504 -10.225 1.00 0.00 O ATOM 208 CB ARG A 13 32.335 15.202 -12.909 1.00 0.00 C ATOM 209 CG ARG A 13 32.283 14.865 -14.419 1.00 0.00 C ATOM 210 CD ARG A 13 32.286 13.373 -14.802 1.00 0.00 C ATOM 211 NE ARG A 13 30.956 12.716 -14.634 1.00 0.00 N ATOM 212 CZ ARG A 13 30.730 11.409 -14.338 1.00 0.00 C ATOM 213 NH1 ARG A 13 31.668 10.472 -14.137 1.00 0.00 N ATOM 214 NH2 ARG A 13 29.471 11.028 -14.239 1.00 0.00 N ATOM 0 H ARG A 13 34.419 16.831 -12.696 1.00 0.00 H new ATOM 0 HA ARG A 13 31.514 17.175 -13.105 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.239 14.758 -12.492 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.488 14.717 -12.423 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.385 15.320 -14.837 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.137 15.341 -14.902 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.604 13.272 -15.840 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.021 12.850 -14.191 1.00 0.00 H new ATOM 0 HE ARG A 13 30.134 13.308 -14.753 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.656 10.717 -14.202 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.394 9.514 -13.919 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.721 11.704 -14.383 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.248 10.057 -14.019 1.00 0.00 H new ATOM 228 N GLY A 14 30.905 17.232 -10.582 1.00 0.00 N ATOM 229 CA GLY A 14 30.557 17.400 -9.153 1.00 0.00 C ATOM 230 C GLY A 14 29.048 17.739 -8.886 1.00 0.00 C ATOM 231 O GLY A 14 28.467 18.296 -9.825 1.00 0.00 O ATOM 0 H GLY A 14 30.143 17.456 -11.222 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.810 16.483 -8.620 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.174 18.194 -8.733 1.00 0.00 H new ATOM 235 N PRO A 15 28.351 17.503 -7.707 1.00 0.00 N ATOM 236 CA PRO A 15 26.927 17.903 -7.535 1.00 0.00 C ATOM 237 C PRO A 15 26.749 19.398 -7.126 1.00 0.00 C ATOM 238 O PRO A 15 27.604 19.958 -6.428 1.00 0.00 O ATOM 239 CB PRO A 15 26.423 16.893 -6.489 1.00 0.00 C ATOM 240 CG PRO A 15 27.623 16.557 -5.609 1.00 0.00 C ATOM 241 CD PRO A 15 28.808 16.660 -6.564 1.00 0.00 C ATOM 0 HA PRO A 15 26.351 17.866 -8.460 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.613 17.318 -5.897 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.030 15.997 -6.970 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.717 17.254 -4.776 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.539 15.558 -5.181 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.669 17.109 -6.069 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.118 15.673 -6.908 1.00 0.00 H new ATOM 249 N GLY A 16 25.613 19.988 -7.557 1.00 0.00 N ATOM 250 CA GLY A 16 25.196 21.361 -7.180 1.00 0.00 C ATOM 251 C GLY A 16 25.882 22.417 -8.060 1.00 0.00 C ATOM 252 O GLY A 16 27.101 22.567 -7.942 1.00 0.00 O ATOM 0 H GLY A 16 24.953 19.524 -8.181 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.114 21.453 -7.275 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.441 21.543 -6.133 1.00 0.00 H new ATOM 256 N CYS A 17 25.112 23.143 -8.901 1.00 0.00 N ATOM 257 CA CYS A 17 25.664 24.027 -9.968 1.00 0.00 C ATOM 258 C CYS A 17 26.505 25.248 -9.395 1.00 0.00 C ATOM 259 O CYS A 17 25.886 25.930 -8.568 1.00 0.00 O ATOM 260 CB CYS A 17 24.532 24.507 -10.885 1.00 0.00 C ATOM 261 SG CYS A 17 25.182 25.013 -12.476 1.00 0.00 S ATOM 0 H CYS A 17 24.093 23.137 -8.865 1.00 0.00 H new ATOM 0 HA CYS A 17 26.369 23.433 -10.550 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.803 23.708 -11.021 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.007 25.341 -10.418 1.00 0.00 H new ATOM 266 N PRO A 18 27.821 25.569 -9.707 1.00 0.00 N ATOM 267 CA PRO A 18 28.612 26.576 -8.936 1.00 0.00 C ATOM 268 C PRO A 18 28.450 28.036 -9.514 1.00 0.00 C ATOM 269 O PRO A 18 27.323 28.394 -9.874 1.00 0.00 O ATOM 270 CB PRO A 18 29.977 25.836 -8.914 1.00 0.00 C ATOM 271 CG PRO A 18 30.127 25.179 -10.283 1.00 0.00 C ATOM 272 CD PRO A 18 28.694 24.824 -10.657 1.00 0.00 C ATOM 0 HA PRO A 18 28.322 26.840 -7.919 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.794 26.532 -8.725 1.00 0.00 H new ATOM 0 HB3 PRO A 18 30.003 25.090 -8.119 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.576 25.857 -11.008 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.762 24.294 -10.238 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.479 25.107 -11.687 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.526 23.750 -10.580 1.00 0.00 H new ATOM 280 N THR A 19 29.537 28.852 -9.612 1.00 0.00 N ATOM 281 CA THR A 19 29.571 30.164 -10.320 1.00 0.00 C ATOM 282 C THR A 19 29.584 29.926 -11.867 1.00 0.00 C ATOM 283 O THR A 19 30.178 28.950 -12.343 1.00 0.00 O ATOM 284 CB THR A 19 30.811 31.002 -9.878 1.00 0.00 C ATOM 285 OG1 THR A 19 32.004 30.233 -9.991 1.00 0.00 O ATOM 286 CG2 THR A 19 30.765 31.653 -8.481 1.00 0.00 C ATOM 0 H THR A 19 30.434 28.610 -9.191 1.00 0.00 H new ATOM 0 HA THR A 19 28.678 30.731 -10.056 1.00 0.00 H new ATOM 0 HB THR A 19 30.794 31.841 -10.574 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.771 30.776 -9.711 1.00 0.00 H new ATOM 0 HG21 THR A 19 31.689 32.203 -8.305 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.919 32.338 -8.426 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.654 30.878 -7.722 1.00 0.00 H new ATOM 294 N VAL A 20 28.894 30.811 -12.615 1.00 0.00 N ATOM 295 CA VAL A 20 28.592 30.602 -14.081 1.00 0.00 C ATOM 296 C VAL A 20 29.028 31.888 -14.900 1.00 0.00 C ATOM 297 O VAL A 20 28.315 32.412 -15.766 1.00 0.00 O ATOM 298 CB VAL A 20 27.086 30.180 -14.283 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.700 29.759 -15.739 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.435 29.135 -13.315 1.00 0.00 C ATOM 0 H VAL A 20 28.526 31.687 -12.243 1.00 0.00 H new ATOM 0 HA VAL A 20 29.177 29.772 -14.477 1.00 0.00 H new ATOM 0 HB VAL A 20 26.663 31.148 -14.016 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.645 29.488 -15.772 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.882 30.591 -16.419 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.304 28.904 -16.043 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.398 28.967 -13.605 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.984 28.195 -13.372 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.470 29.514 -12.294 1.00 0.00 H new ATOM 310 N LYS A 21 30.290 32.241 -14.683 1.00 0.00 N ATOM 311 CA LYS A 21 31.046 33.305 -15.393 1.00 0.00 C ATOM 312 C LYS A 21 31.214 33.019 -16.941 1.00 0.00 C ATOM 313 O LYS A 21 31.308 31.822 -17.250 1.00 0.00 O ATOM 314 CB LYS A 21 32.392 33.480 -14.625 1.00 0.00 C ATOM 315 CG LYS A 21 33.226 34.764 -14.842 1.00 0.00 C ATOM 316 CD LYS A 21 32.741 36.036 -14.104 1.00 0.00 C ATOM 317 CE LYS A 21 33.616 37.271 -14.356 1.00 0.00 C ATOM 318 NZ LYS A 21 33.080 38.427 -13.621 1.00 0.00 N ATOM 0 H LYS A 21 30.857 31.778 -13.973 1.00 0.00 H new ATOM 0 HA LYS A 21 30.494 34.245 -15.384 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.173 33.408 -13.560 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.026 32.631 -14.878 1.00 0.00 H new ATOM 0 HG2 LYS A 21 34.252 34.561 -14.534 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.251 34.978 -15.910 1.00 0.00 H new ATOM 0 HD2 LYS A 21 31.720 36.257 -14.414 1.00 0.00 H new ATOM 0 HD3 LYS A 21 32.713 35.835 -13.033 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.640 37.072 -14.040 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.649 37.492 -15.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 33.679 39.259 -13.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 32.111 38.624 -13.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.071 38.217 -12.602 1.00 0.00 H new ATOM 332 N PRO A 22 31.265 33.983 -17.938 1.00 0.00 N ATOM 333 CA PRO A 22 31.114 33.653 -19.385 1.00 0.00 C ATOM 334 C PRO A 22 32.325 32.908 -19.994 1.00 0.00 C ATOM 335 O PRO A 22 33.472 33.231 -19.666 1.00 0.00 O ATOM 336 CB PRO A 22 30.794 35.002 -20.053 1.00 0.00 C ATOM 337 CG PRO A 22 30.318 35.874 -18.887 1.00 0.00 C ATOM 338 CD PRO A 22 31.225 35.458 -17.754 1.00 0.00 C ATOM 0 HA PRO A 22 30.318 32.928 -19.552 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.672 35.427 -20.540 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.024 34.899 -20.818 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.416 36.936 -19.112 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.269 35.693 -18.651 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.214 35.909 -17.833 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.823 35.740 -16.781 1.00 0.00 H new HETATM 346 N DAL A 23 32.031 31.911 -20.863 1.00 0.00 N HETATM 347 CA DAL A 23 33.030 30.922 -21.380 1.00 0.00 C HETATM 348 CB DAL A 23 33.494 31.410 -22.774 1.00 0.00 C HETATM 349 C DAL A 23 32.516 29.432 -21.372 1.00 0.00 C HETATM 350 O DAL A 23 32.767 28.670 -22.318 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.636 31.468 -23.443 1.00 0.00 H new HETATM 0 HB2 DAL A 23 33.949 32.396 -22.681 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.224 30.710 -23.180 1.00 0.00 H new HETATM 0 HA DAL A 23 33.883 30.885 -20.703 1.00 0.00 H new ATOM 356 N ILE A 24 31.832 28.984 -20.278 1.00 0.00 N ATOM 357 CA ILE A 24 31.455 27.556 -20.026 1.00 0.00 C ATOM 358 C ILE A 24 30.205 27.230 -20.927 1.00 0.00 C ATOM 359 O ILE A 24 29.244 28.003 -21.024 1.00 0.00 O ATOM 360 CB ILE A 24 31.199 27.155 -18.498 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.174 27.767 -17.412 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.136 25.590 -18.318 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.636 27.809 -15.971 1.00 0.00 C ATOM 0 H ILE A 24 31.522 29.612 -19.536 1.00 0.00 H new ATOM 0 HA ILE A 24 32.319 26.946 -20.290 1.00 0.00 H new ATOM 0 HB ILE A 24 30.234 27.621 -18.296 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.099 27.191 -17.417 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.430 28.783 -17.713 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.961 25.351 -17.269 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.324 25.187 -18.922 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.080 25.149 -18.638 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.388 28.247 -15.315 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.729 28.413 -15.939 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.409 26.796 -15.638 1.00 0.00 H new ATOM 375 N SER A 25 30.293 26.023 -21.498 1.00 0.00 N ATOM 376 CA SER A 25 29.155 25.303 -22.109 1.00 0.00 C ATOM 377 C SER A 25 28.727 24.273 -21.007 1.00 0.00 C ATOM 378 O SER A 25 29.145 23.107 -21.017 1.00 0.00 O ATOM 379 CB SER A 25 29.710 24.716 -23.417 1.00 0.00 C ATOM 380 OG SER A 25 28.692 23.998 -24.097 1.00 0.00 O ATOM 0 H SER A 25 31.170 25.505 -21.553 1.00 0.00 H new ATOM 0 HA SER A 25 28.268 25.874 -22.383 1.00 0.00 H new ATOM 0 HB2 SER A 25 30.089 25.516 -24.053 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.550 24.056 -23.201 1.00 0.00 H new ATOM 0 HG SER A 25 29.053 23.628 -24.930 1.00 0.00 H new ATOM 386 N LEU A 26 27.944 24.771 -20.015 1.00 0.00 N ATOM 387 CA LEU A 26 27.673 24.062 -18.729 1.00 0.00 C ATOM 388 C LEU A 26 26.454 23.115 -18.863 1.00 0.00 C ATOM 389 O LEU A 26 25.555 23.358 -19.680 1.00 0.00 O ATOM 390 CB LEU A 26 27.551 25.149 -17.603 1.00 0.00 C ATOM 391 CG LEU A 26 27.543 24.758 -16.072 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.864 24.164 -15.524 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.157 25.986 -15.206 1.00 0.00 C ATOM 0 H LEU A 26 27.480 25.677 -20.081 1.00 0.00 H new ATOM 0 HA LEU A 26 28.491 23.396 -18.453 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.376 25.847 -17.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.630 25.700 -17.794 1.00 0.00 H new ATOM 0 HG LEU A 26 26.802 23.961 -16.003 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.747 23.932 -14.465 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.108 23.253 -16.071 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.669 24.889 -15.650 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.155 25.703 -14.153 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.880 26.786 -15.365 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.164 26.334 -15.490 1.00 0.00 H new ATOM 405 N ARG A 27 26.467 22.017 -18.073 1.00 0.00 N ATOM 406 CA ARG A 27 25.413 20.945 -18.146 1.00 0.00 C ATOM 407 C ARG A 27 24.749 20.637 -16.762 1.00 0.00 C ATOM 408 O ARG A 27 24.531 19.481 -16.372 1.00 0.00 O ATOM 409 CB ARG A 27 25.980 19.690 -18.891 1.00 0.00 C ATOM 410 CG ARG A 27 26.079 19.792 -20.437 1.00 0.00 C ATOM 411 CD ARG A 27 26.656 18.564 -21.171 1.00 0.00 C ATOM 412 NE ARG A 27 28.144 18.483 -21.112 1.00 0.00 N ATOM 413 CZ ARG A 27 28.938 17.704 -21.891 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.525 16.858 -22.846 1.00 0.00 N ATOM 415 NH2 ARG A 27 30.240 17.786 -21.687 1.00 0.00 N ATOM 0 H ARG A 27 27.189 21.838 -17.375 1.00 0.00 H new ATOM 0 HA ARG A 27 24.580 21.318 -18.742 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.975 19.480 -18.498 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.352 18.834 -18.644 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.082 19.988 -20.831 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.694 20.657 -20.683 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.233 17.658 -20.736 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.342 18.593 -22.214 1.00 0.00 H new ATOM 0 HE ARG A 27 28.610 19.069 -20.420 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.529 16.756 -23.042 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.207 16.316 -23.377 1.00 0.00 H new ATOM 0 HH21 ARG A 27 30.605 18.414 -20.971 1.00 0.00 H new ATOM 0 HH22 ARG A 27 30.880 17.222 -22.246 1.00 0.00 H new ATOM 429 N CYS A 28 24.266 21.729 -16.129 1.00 0.00 N ATOM 430 CA CYS A 28 23.419 21.725 -14.933 1.00 0.00 C ATOM 431 C CYS A 28 21.921 21.423 -15.317 1.00 0.00 C ATOM 432 O CYS A 28 21.378 22.210 -16.095 1.00 0.00 O ATOM 433 CB CYS A 28 23.537 23.078 -14.216 1.00 0.00 C ATOM 434 SG CYS A 28 25.214 23.384 -13.630 1.00 0.00 S ATOM 0 H CYS A 28 24.469 22.673 -16.458 1.00 0.00 H new ATOM 0 HA CYS A 28 23.756 20.938 -14.258 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.239 23.876 -14.896 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.847 23.103 -13.372 1.00 0.00 H new ATOM 439 N GLU A 29 21.124 20.392 -14.924 1.00 0.00 N ATOM 440 CA GLU A 29 21.505 19.189 -14.123 1.00 0.00 C ATOM 441 C GLU A 29 21.979 18.092 -15.084 1.00 0.00 C ATOM 442 O GLU A 29 21.170 17.639 -15.923 1.00 0.00 O ATOM 443 CB GLU A 29 20.405 18.740 -13.114 1.00 0.00 C ATOM 444 CG GLU A 29 19.000 18.280 -13.589 1.00 0.00 C ATOM 445 CD GLU A 29 18.106 17.886 -12.421 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.207 18.602 -11.983 1.00 0.00 O ATOM 447 OE2 GLU A 29 18.426 16.649 -11.928 1.00 0.00 O ATOM 448 OXT GLU A 29 23.156 17.683 -15.003 1.00 0.00 O ATOM 0 H GLU A 29 20.135 20.375 -15.173 1.00 0.00 H new ATOM 0 HA GLU A 29 22.337 19.442 -13.465 1.00 0.00 H new ATOM 0 HB2 GLU A 29 20.826 17.920 -12.533 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.249 19.571 -12.426 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.527 19.083 -14.153 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.105 17.433 -14.267 1.00 0.00 H new TER 456 GLU A 29