USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 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 ILE 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 180:sc= 0 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 USER MOD Single : A 9 SER OG : rot -37:sc= 0.806 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0405 USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.223) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.226 9.798 -18.207 1.00 0.00 N ATOM 2 CA SER A 1 25.712 10.896 -17.351 1.00 0.00 C ATOM 3 C SER A 1 27.096 11.361 -17.854 1.00 0.00 C ATOM 4 O SER A 1 28.002 10.533 -18.015 1.00 0.00 O ATOM 5 CB SER A 1 25.806 10.413 -15.899 1.00 0.00 C ATOM 6 OG SER A 1 24.520 10.055 -15.410 1.00 0.00 O ATOM 0 H1 SER A 1 24.294 9.482 -17.871 1.00 0.00 H new ATOM 0 H2 SER A 1 25.145 10.133 -19.188 1.00 0.00 H new ATOM 0 H3 SER A 1 25.896 9.004 -18.166 1.00 0.00 H new ATOM 0 HA SER A 1 25.017 11.735 -17.396 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.477 9.556 -15.837 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.233 11.198 -15.275 1.00 0.00 H new ATOM 0 HG SER A 1 24.597 9.747 -14.483 1.00 0.00 H new ATOM 14 N LYS A 2 27.234 12.684 -18.081 1.00 0.00 N ATOM 15 CA LYS A 2 28.508 13.322 -18.534 1.00 0.00 C ATOM 16 C LYS A 2 28.552 14.727 -17.885 1.00 0.00 C ATOM 17 O LYS A 2 27.600 15.504 -18.033 1.00 0.00 O ATOM 18 CB LYS A 2 28.644 13.484 -20.075 1.00 0.00 C ATOM 19 CG LYS A 2 28.821 12.183 -20.897 1.00 0.00 C ATOM 20 CD LYS A 2 28.926 12.401 -22.425 1.00 0.00 C ATOM 21 CE LYS A 2 29.096 11.124 -23.275 1.00 0.00 C ATOM 22 NZ LYS A 2 30.475 10.591 -23.291 1.00 0.00 N ATOM 0 H LYS A 2 26.470 13.349 -17.958 1.00 0.00 H new ATOM 0 HA LYS A 2 29.329 12.670 -18.235 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.758 14.001 -20.443 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.497 14.132 -20.275 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.719 11.670 -20.553 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.979 11.522 -20.694 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.030 12.922 -22.761 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.771 13.061 -22.622 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.424 10.354 -22.894 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.788 11.338 -24.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.510 9.735 -23.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.120 11.307 -23.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.767 10.355 -22.321 1.00 0.00 H new ATOM 36 N TYR A 3 29.677 15.040 -17.203 1.00 0.00 N ATOM 37 CA TYR A 3 29.893 16.337 -16.520 1.00 0.00 C ATOM 38 C TYR A 3 30.498 17.355 -17.510 1.00 0.00 C ATOM 39 O TYR A 3 31.557 17.070 -18.080 1.00 0.00 O ATOM 40 CB TYR A 3 30.804 16.161 -15.270 1.00 0.00 C ATOM 41 CG TYR A 3 32.345 15.895 -15.408 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.846 14.806 -16.117 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.257 16.786 -14.846 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.207 14.626 -16.269 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.617 16.586 -14.980 1.00 0.00 C ATOM 46 CZ TYR A 3 35.092 15.510 -15.695 1.00 0.00 C ATOM 47 OH TYR A 3 36.442 15.319 -15.835 1.00 0.00 O ATOM 0 H TYR A 3 30.464 14.398 -17.110 1.00 0.00 H new ATOM 0 HA TYR A 3 28.932 16.717 -16.174 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.691 17.062 -14.667 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.391 15.335 -14.691 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.162 14.093 -16.553 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.896 17.644 -14.299 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.578 13.788 -16.841 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.310 17.276 -14.522 1.00 0.00 H new ATOM 0 HH TYR A 3 36.924 16.034 -15.369 1.00 0.00 H new ATOM 57 N GLU A 4 29.849 18.517 -17.639 1.00 0.00 N ATOM 58 CA GLU A 4 30.417 19.695 -18.348 1.00 0.00 C ATOM 59 C GLU A 4 30.670 20.671 -17.165 1.00 0.00 C ATOM 60 O GLU A 4 29.721 21.329 -16.725 1.00 0.00 O ATOM 61 CB GLU A 4 29.501 20.064 -19.565 1.00 0.00 C ATOM 62 CG GLU A 4 29.426 21.532 -20.046 1.00 0.00 C ATOM 63 CD GLU A 4 28.469 21.755 -21.215 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.262 21.452 -21.086 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.917 22.262 -22.265 1.00 0.00 O ATOM 0 H GLU A 4 28.916 18.679 -17.260 1.00 0.00 H new ATOM 0 HA GLU A 4 31.360 19.611 -18.889 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.825 19.459 -20.412 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.487 19.749 -19.318 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.117 22.161 -19.212 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.424 21.859 -20.339 1.00 0.00 H new ATOM 72 N TYR A 5 31.929 20.700 -16.659 1.00 0.00 N ATOM 73 CA TYR A 5 32.349 21.579 -15.539 1.00 0.00 C ATOM 74 C TYR A 5 33.288 22.599 -16.179 1.00 0.00 C ATOM 75 O TYR A 5 34.292 22.233 -16.803 1.00 0.00 O ATOM 76 CB TYR A 5 32.936 20.792 -14.314 1.00 0.00 C ATOM 77 CG TYR A 5 34.431 20.382 -14.114 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.229 19.933 -15.159 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.019 20.527 -12.856 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.587 19.744 -14.979 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.377 20.352 -12.684 1.00 0.00 C ATOM 82 CZ TYR A 5 37.162 19.960 -13.745 1.00 0.00 C ATOM 83 OH TYR A 5 38.513 19.806 -13.581 1.00 0.00 O ATOM 0 H TYR A 5 32.682 20.113 -17.017 1.00 0.00 H new ATOM 0 HA TYR A 5 31.506 22.087 -15.070 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.672 21.378 -13.434 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.367 19.864 -14.261 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.784 19.729 -16.122 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.403 20.780 -12.006 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.200 19.426 -15.809 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.825 20.523 -11.716 1.00 0.00 H new ATOM 0 HH TYR A 5 38.754 19.998 -12.651 1.00 0.00 H new ATOM 93 N THR A 6 32.878 23.863 -16.041 1.00 0.00 N ATOM 94 CA THR A 6 33.481 24.999 -16.765 1.00 0.00 C ATOM 95 C THR A 6 34.308 25.799 -15.725 1.00 0.00 C ATOM 96 O THR A 6 33.831 26.068 -14.613 1.00 0.00 O ATOM 97 CB THR A 6 32.339 25.820 -17.435 1.00 0.00 C ATOM 98 OG1 THR A 6 31.334 24.980 -18.000 1.00 0.00 O ATOM 99 CG2 THR A 6 32.824 26.679 -18.601 1.00 0.00 C ATOM 0 H THR A 6 32.114 24.134 -15.422 1.00 0.00 H new ATOM 0 HA THR A 6 34.151 24.698 -17.570 1.00 0.00 H new ATOM 0 HB THR A 6 31.954 26.436 -16.623 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.636 25.534 -18.408 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.982 27.226 -19.025 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.574 27.386 -18.245 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.263 26.039 -19.366 1.00 0.00 H new ATOM 107 N ILE A 7 35.532 26.190 -16.131 1.00 0.00 N ATOM 108 CA ILE A 7 36.551 26.723 -15.192 1.00 0.00 C ATOM 109 C ILE A 7 37.061 28.001 -15.977 1.00 0.00 C ATOM 110 O ILE A 7 37.898 27.752 -16.854 1.00 0.00 O ATOM 111 CB ILE A 7 37.616 25.621 -14.730 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.050 24.307 -14.045 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.651 26.217 -13.735 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.531 23.203 -14.953 1.00 0.00 C ATOM 0 H ILE A 7 35.843 26.149 -17.101 1.00 0.00 H new ATOM 0 HA ILE A 7 36.196 27.007 -14.201 1.00 0.00 H new ATOM 0 HB ILE A 7 38.050 25.324 -15.685 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.840 23.886 -13.423 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.240 24.600 -13.376 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.360 25.443 -13.441 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.187 27.036 -14.214 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.133 26.590 -12.851 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.177 22.369 -14.346 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.709 23.586 -15.558 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.334 22.861 -15.606 1.00 0.00 H new HETATM 126 N DPR A 8 36.650 29.312 -15.758 1.00 0.00 N HETATM 127 CA DPR A 8 37.336 30.474 -16.380 1.00 0.00 C HETATM 128 CB DPR A 8 37.128 31.572 -15.319 1.00 0.00 C HETATM 129 CG DPR A 8 35.795 31.276 -14.625 1.00 0.00 C HETATM 130 CD DPR A 8 35.647 29.761 -14.747 1.00 0.00 C HETATM 131 C DPR A 8 36.778 30.790 -17.800 1.00 0.00 C HETATM 132 O DPR A 8 35.680 31.349 -17.926 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.808 31.594 -13.582 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.969 31.798 -15.107 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.637 29.495 -15.059 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.822 29.276 -13.786 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.946 31.572 -14.599 1.00 0.00 H new HETATM 0 HB2 DPR A 8 37.111 32.558 -15.783 1.00 0.00 H new HETATM 0 HA DPR A 8 38.394 30.326 -16.597 1.00 0.00 H new ATOM 140 N SER A 9 37.544 30.402 -18.833 1.00 0.00 N ATOM 141 CA SER A 9 37.081 30.421 -20.250 1.00 0.00 C ATOM 142 C SER A 9 37.082 29.014 -20.927 1.00 0.00 C ATOM 143 O SER A 9 36.807 28.941 -22.133 1.00 0.00 O ATOM 144 CB SER A 9 37.985 31.427 -20.989 1.00 0.00 C ATOM 145 OG SER A 9 37.562 31.558 -22.340 1.00 0.00 O ATOM 0 H SER A 9 38.500 30.066 -18.721 1.00 0.00 H new ATOM 0 HA SER A 9 36.035 30.725 -20.294 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.947 32.396 -20.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.021 31.091 -20.954 1.00 0.00 H new ATOM 0 HG SER A 9 37.262 30.687 -22.675 1.00 0.00 H new ATOM 151 N TYR A 10 37.358 27.917 -20.176 1.00 0.00 N ATOM 152 CA TYR A 10 37.619 26.576 -20.750 1.00 0.00 C ATOM 153 C TYR A 10 36.481 25.633 -20.300 1.00 0.00 C ATOM 154 O TYR A 10 36.242 25.508 -19.091 1.00 0.00 O ATOM 155 CB TYR A 10 39.009 26.097 -20.234 1.00 0.00 C ATOM 156 CG TYR A 10 39.757 25.167 -21.208 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.540 23.795 -21.190 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.667 25.699 -22.118 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.221 22.971 -22.063 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.345 24.868 -22.987 1.00 0.00 C ATOM 161 CZ TYR A 10 41.124 23.506 -22.960 1.00 0.00 C ATOM 162 OH TYR A 10 41.798 22.685 -23.826 1.00 0.00 O ATOM 0 H TYR A 10 37.405 27.939 -19.157 1.00 0.00 H new ATOM 0 HA TYR A 10 37.641 26.590 -21.840 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.630 26.970 -20.033 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.873 25.578 -19.285 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.835 23.371 -20.490 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.843 26.764 -22.144 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.047 21.905 -22.044 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.051 25.285 -23.690 1.00 0.00 H new ATOM 0 HH TYR A 10 42.393 23.222 -24.389 1.00 0.00 H new ATOM 172 N THR A 11 35.804 24.970 -21.265 1.00 0.00 N ATOM 173 CA THR A 11 34.684 24.036 -20.992 1.00 0.00 C ATOM 174 C THR A 11 35.327 22.624 -21.006 1.00 0.00 C ATOM 175 O THR A 11 35.843 22.190 -22.045 1.00 0.00 O ATOM 176 CB THR A 11 33.571 24.221 -22.068 1.00 0.00 C ATOM 177 OG1 THR A 11 33.311 25.601 -22.315 1.00 0.00 O ATOM 178 CG2 THR A 11 32.206 23.604 -21.712 1.00 0.00 C ATOM 0 H THR A 11 36.018 25.067 -22.258 1.00 0.00 H new ATOM 0 HA THR A 11 34.191 24.211 -20.036 1.00 0.00 H new ATOM 0 HB THR A 11 33.982 23.702 -22.934 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.610 25.685 -22.995 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.501 23.787 -22.523 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.319 22.530 -21.565 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.829 24.058 -20.795 1.00 0.00 H new ATOM 186 N PHE A 12 35.280 21.963 -19.840 1.00 0.00 N ATOM 187 CA PHE A 12 35.852 20.597 -19.670 1.00 0.00 C ATOM 188 C PHE A 12 34.627 19.652 -19.612 1.00 0.00 C ATOM 189 O PHE A 12 33.829 19.744 -18.669 1.00 0.00 O ATOM 190 CB PHE A 12 36.731 20.499 -18.404 1.00 0.00 C ATOM 191 CG PHE A 12 38.062 21.286 -18.396 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.083 22.611 -17.971 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.266 20.664 -18.705 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.280 23.279 -17.814 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.461 21.344 -18.562 1.00 0.00 C ATOM 196 CZ PHE A 12 40.468 22.647 -18.106 1.00 0.00 C ATOM 0 H PHE A 12 34.854 22.343 -18.994 1.00 0.00 H new ATOM 0 HA PHE A 12 36.520 20.330 -20.489 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.136 20.835 -17.555 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.961 19.447 -18.235 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.154 23.121 -17.762 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.268 19.644 -19.059 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.285 24.300 -17.461 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.392 20.855 -18.808 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.404 23.170 -17.978 1.00 0.00 H new ATOM 206 N ARG A 13 34.466 18.787 -20.640 1.00 0.00 N ATOM 207 CA ARG A 13 33.226 17.976 -20.842 1.00 0.00 C ATOM 208 C ARG A 13 33.671 16.488 -20.986 1.00 0.00 C ATOM 209 O ARG A 13 34.436 16.192 -21.914 1.00 0.00 O ATOM 210 CB ARG A 13 32.329 18.409 -22.051 1.00 0.00 C ATOM 211 CG ARG A 13 32.031 19.892 -22.410 1.00 0.00 C ATOM 212 CD ARG A 13 31.139 20.069 -23.661 1.00 0.00 C ATOM 213 NE ARG A 13 31.047 21.489 -24.080 1.00 0.00 N ATOM 214 CZ ARG A 13 30.547 21.951 -25.256 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.046 21.203 -26.251 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.555 23.258 -25.436 1.00 0.00 N ATOM 0 H ARG A 13 35.180 18.627 -21.351 1.00 0.00 H new ATOM 0 HA ARG A 13 32.583 18.136 -19.977 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.775 17.962 -22.940 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.362 17.929 -21.903 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.545 20.371 -21.559 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.975 20.413 -22.573 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.542 19.474 -24.481 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.140 19.687 -23.451 1.00 0.00 H new ATOM 0 HE ARG A 13 31.393 22.187 -23.421 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.017 20.187 -26.161 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.694 21.650 -27.098 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.925 23.871 -24.709 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.191 23.656 -26.302 1.00 0.00 H new ATOM 230 N GLY A 14 33.187 15.588 -20.098 1.00 0.00 N ATOM 231 CA GLY A 14 33.504 14.133 -20.160 1.00 0.00 C ATOM 232 C GLY A 14 32.646 13.194 -19.225 1.00 0.00 C ATOM 233 O GLY A 14 31.563 13.675 -18.875 1.00 0.00 O ATOM 0 H GLY A 14 32.572 15.841 -19.325 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.379 13.798 -21.190 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.556 14.000 -19.907 1.00 0.00 H new ATOM 237 N PRO A 15 32.994 11.917 -18.785 1.00 0.00 N ATOM 238 CA PRO A 15 32.104 11.094 -17.907 1.00 0.00 C ATOM 239 C PRO A 15 32.313 11.337 -16.369 1.00 0.00 C ATOM 240 O PRO A 15 33.371 11.830 -15.962 1.00 0.00 O ATOM 241 CB PRO A 15 32.437 9.670 -18.389 1.00 0.00 C ATOM 242 CG PRO A 15 33.918 9.687 -18.734 1.00 0.00 C ATOM 243 CD PRO A 15 34.139 11.097 -19.284 1.00 0.00 C ATOM 0 HA PRO A 15 31.046 11.341 -17.996 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.224 8.935 -17.613 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.836 9.400 -19.257 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.537 9.496 -17.857 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.167 8.924 -19.472 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.090 11.505 -18.941 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.169 11.091 -20.374 1.00 0.00 H new ATOM 251 N GLY A 16 31.310 10.943 -15.552 1.00 0.00 N ATOM 252 CA GLY A 16 31.376 10.995 -14.075 1.00 0.00 C ATOM 253 C GLY A 16 30.904 12.364 -13.572 1.00 0.00 C ATOM 254 O GLY A 16 31.541 13.360 -13.922 1.00 0.00 O ATOM 0 H GLY A 16 30.425 10.577 -15.903 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.754 10.208 -13.648 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.397 10.810 -13.743 1.00 0.00 H new ATOM 258 N CYS A 17 29.818 12.388 -12.776 1.00 0.00 N ATOM 259 CA CYS A 17 29.228 13.648 -12.238 1.00 0.00 C ATOM 260 C CYS A 17 29.660 13.894 -10.730 1.00 0.00 C ATOM 261 O CYS A 17 28.856 13.538 -9.855 1.00 0.00 O ATOM 262 CB CYS A 17 27.714 13.703 -12.529 1.00 0.00 C ATOM 263 SG CYS A 17 27.368 13.624 -14.292 1.00 0.00 S ATOM 0 H CYS A 17 29.322 11.546 -12.484 1.00 0.00 H new ATOM 0 HA CYS A 17 29.641 14.508 -12.765 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.217 12.875 -12.024 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.298 14.623 -12.118 1.00 0.00 H new ATOM 268 N PRO A 18 30.840 14.527 -10.352 1.00 0.00 N ATOM 269 CA PRO A 18 31.144 14.929 -8.948 1.00 0.00 C ATOM 270 C PRO A 18 30.498 16.300 -8.528 1.00 0.00 C ATOM 271 O PRO A 18 29.901 16.993 -9.361 1.00 0.00 O ATOM 272 CB PRO A 18 32.693 14.886 -8.975 1.00 0.00 C ATOM 273 CG PRO A 18 33.130 15.322 -10.372 1.00 0.00 C ATOM 274 CD PRO A 18 31.999 14.802 -11.248 1.00 0.00 C ATOM 0 HA PRO A 18 30.715 14.289 -8.177 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.110 15.549 -8.217 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.054 13.882 -8.754 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.235 16.404 -10.445 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.091 14.889 -10.650 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.732 15.536 -12.008 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.304 13.896 -11.772 1.00 0.00 H new ATOM 282 N THR A 19 30.657 16.676 -7.235 1.00 0.00 N ATOM 283 CA THR A 19 30.333 18.031 -6.697 1.00 0.00 C ATOM 284 C THR A 19 31.408 19.092 -7.096 1.00 0.00 C ATOM 285 O THR A 19 32.556 18.731 -7.389 1.00 0.00 O ATOM 286 CB THR A 19 30.154 17.964 -5.142 1.00 0.00 C ATOM 287 OG1 THR A 19 31.054 17.060 -4.508 1.00 0.00 O ATOM 288 CG2 THR A 19 28.731 17.689 -4.681 1.00 0.00 C ATOM 0 H THR A 19 31.019 16.042 -6.523 1.00 0.00 H new ATOM 0 HA THR A 19 29.393 18.353 -7.145 1.00 0.00 H new ATOM 0 HB THR A 19 30.402 18.976 -4.822 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.895 17.064 -3.541 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.701 17.660 -3.592 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.073 18.479 -5.041 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.398 16.730 -5.079 1.00 0.00 H new ATOM 296 N VAL A 20 31.014 20.396 -7.073 1.00 0.00 N ATOM 297 CA VAL A 20 31.920 21.532 -7.432 1.00 0.00 C ATOM 298 C VAL A 20 31.795 22.718 -6.408 1.00 0.00 C ATOM 299 O VAL A 20 30.753 22.896 -5.765 1.00 0.00 O ATOM 300 CB VAL A 20 31.842 21.979 -8.959 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.469 20.969 -9.950 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.470 22.483 -9.492 1.00 0.00 C ATOM 0 H VAL A 20 30.073 20.690 -6.809 1.00 0.00 H new ATOM 0 HA VAL A 20 32.936 21.150 -7.339 1.00 0.00 H new ATOM 0 HB VAL A 20 32.468 22.871 -8.923 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.374 21.350 -10.967 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.524 20.832 -9.711 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.952 20.013 -9.871 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.565 22.752 -10.544 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.726 21.694 -9.385 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.156 23.357 -8.921 1.00 0.00 H new ATOM 312 N LYS A 21 32.898 23.494 -6.282 1.00 0.00 N ATOM 313 CA LYS A 21 33.028 24.660 -5.380 1.00 0.00 C ATOM 314 C LYS A 21 32.344 25.980 -5.932 1.00 0.00 C ATOM 315 O LYS A 21 32.051 25.954 -7.137 1.00 0.00 O ATOM 316 CB LYS A 21 34.553 24.843 -5.062 1.00 0.00 C ATOM 317 CG LYS A 21 35.685 25.108 -6.103 1.00 0.00 C ATOM 318 CD LYS A 21 35.589 26.411 -6.922 1.00 0.00 C ATOM 319 CE LYS A 21 36.867 26.773 -7.691 1.00 0.00 C ATOM 320 NZ LYS A 21 36.673 28.028 -8.434 1.00 0.00 N ATOM 0 H LYS A 21 33.746 23.320 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 21 32.476 24.464 -4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.608 25.668 -4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.852 23.942 -4.527 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.638 25.109 -5.575 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.708 24.270 -6.800 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.766 26.320 -7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.340 27.231 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.701 26.878 -6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.125 25.969 -8.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.420 28.126 -9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.744 28.015 -8.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.718 28.832 -7.776 1.00 0.00 H new ATOM 334 N PRO A 22 32.093 27.159 -5.220 1.00 0.00 N ATOM 335 CA PRO A 22 31.462 28.365 -5.836 1.00 0.00 C ATOM 336 C PRO A 22 32.423 29.052 -6.850 1.00 0.00 C ATOM 337 O PRO A 22 33.571 29.333 -6.490 1.00 0.00 O ATOM 338 CB PRO A 22 31.081 29.245 -4.635 1.00 0.00 C ATOM 339 CG PRO A 22 32.008 28.840 -3.494 1.00 0.00 C ATOM 340 CD PRO A 22 32.277 27.363 -3.756 1.00 0.00 C ATOM 0 HA PRO A 22 30.583 28.136 -6.438 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.199 30.302 -4.875 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.037 29.095 -4.359 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.929 29.422 -3.500 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.539 28.996 -2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.287 27.091 -3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.591 26.736 -3.187 1.00 0.00 H new HETATM 348 N DAL A 23 31.937 29.266 -8.090 1.00 0.00 N HETATM 349 CA DAL A 23 32.787 29.651 -9.254 1.00 0.00 C HETATM 350 CB DAL A 23 32.494 31.124 -9.590 1.00 0.00 C HETATM 351 C DAL A 23 32.566 28.635 -10.425 1.00 0.00 C HETATM 352 O DAL A 23 31.995 28.959 -11.475 1.00 0.00 O HETATM 0 HB3 DAL A 23 31.439 31.237 -9.841 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.731 31.748 -8.728 1.00 0.00 H new HETATM 0 HB1 DAL A 23 33.104 31.432 -10.439 1.00 0.00 H new HETATM 0 HA DAL A 23 33.853 29.592 -9.034 1.00 0.00 H new ATOM 358 N VAL A 24 33.005 27.365 -10.198 1.00 0.00 N ATOM 359 CA VAL A 24 32.798 26.197 -11.117 1.00 0.00 C ATOM 360 C VAL A 24 31.324 25.715 -10.851 1.00 0.00 C ATOM 361 O VAL A 24 30.946 25.502 -9.691 1.00 0.00 O ATOM 362 CB VAL A 24 33.868 25.048 -10.892 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.749 23.844 -11.883 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.366 25.481 -10.883 1.00 0.00 C ATOM 0 H VAL A 24 33.523 27.115 -9.356 1.00 0.00 H new ATOM 0 HA VAL A 24 32.938 26.482 -12.160 1.00 0.00 H new ATOM 0 HB VAL A 24 33.593 24.743 -9.882 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.520 23.108 -11.655 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.766 23.384 -11.781 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.878 24.200 -12.905 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.996 24.607 -10.721 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.618 25.938 -11.840 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.532 26.201 -10.082 1.00 0.00 H new ATOM 374 N THR A 25 30.540 25.541 -11.937 1.00 0.00 N ATOM 375 CA THR A 25 29.134 25.063 -11.882 1.00 0.00 C ATOM 376 C THR A 25 28.916 24.108 -13.063 1.00 0.00 C ATOM 377 O THR A 25 28.830 24.487 -14.233 1.00 0.00 O ATOM 378 CB THR A 25 28.037 26.139 -11.736 1.00 0.00 C ATOM 379 OG1 THR A 25 26.763 25.510 -11.679 1.00 0.00 O ATOM 380 CG2 THR A 25 27.925 27.318 -12.733 1.00 0.00 C ATOM 0 H THR A 25 30.864 25.729 -12.886 1.00 0.00 H new ATOM 0 HA THR A 25 29.010 24.536 -10.936 1.00 0.00 H new ATOM 0 HB THR A 25 28.373 26.632 -10.824 1.00 0.00 H new ATOM 0 HG1 THR A 25 26.065 26.192 -11.585 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.088 27.956 -12.449 1.00 0.00 H new ATOM 0 HG22 THR A 25 28.847 27.899 -12.715 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.761 26.930 -13.738 1.00 0.00 H new ATOM 388 N ILE A 26 28.789 22.867 -12.616 1.00 0.00 N ATOM 389 CA ILE A 26 28.696 21.631 -13.435 1.00 0.00 C ATOM 390 C ILE A 26 27.334 21.505 -14.215 1.00 0.00 C ATOM 391 O ILE A 26 26.352 22.177 -13.873 1.00 0.00 O ATOM 392 CB ILE A 26 29.100 20.455 -12.423 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.820 19.233 -13.110 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.951 19.918 -11.478 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.955 18.615 -12.256 1.00 0.00 C ATOM 0 H ILE A 26 28.744 22.666 -11.617 1.00 0.00 H new ATOM 0 HA ILE A 26 29.377 21.608 -14.286 1.00 0.00 H new ATOM 0 HB ILE A 26 29.812 20.975 -11.782 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.080 18.462 -13.327 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.232 19.557 -14.066 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.344 19.126 -10.841 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.580 20.733 -10.857 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.136 19.524 -12.084 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.402 17.780 -12.795 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.716 19.370 -12.061 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.546 18.259 -11.310 1.00 0.00 H new ATOM 407 N ARG A 27 27.311 20.614 -15.228 1.00 0.00 N ATOM 408 CA ARG A 27 26.079 20.164 -15.912 1.00 0.00 C ATOM 409 C ARG A 27 26.370 18.674 -16.138 1.00 0.00 C ATOM 410 O ARG A 27 27.237 18.270 -16.912 1.00 0.00 O ATOM 411 CB ARG A 27 25.783 20.924 -17.212 1.00 0.00 C ATOM 412 CG ARG A 27 24.515 20.580 -18.000 1.00 0.00 C ATOM 413 CD ARG A 27 24.256 21.459 -19.229 1.00 0.00 C ATOM 414 NE ARG A 27 23.010 21.017 -19.906 1.00 0.00 N ATOM 415 CZ ARG A 27 22.640 21.308 -21.180 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.333 22.049 -22.056 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.487 20.815 -21.594 1.00 0.00 N ATOM 0 H ARG A 27 28.157 20.181 -15.599 1.00 0.00 H new ATOM 0 HA ARG A 27 25.175 20.351 -15.332 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.743 21.986 -16.971 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.634 20.781 -17.878 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.577 19.541 -18.322 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.658 20.656 -17.331 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.168 22.503 -18.929 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.098 21.395 -19.918 1.00 0.00 H new ATOM 0 HE ARG A 27 22.370 20.439 -19.361 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.229 22.454 -21.785 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.964 22.208 -22.994 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.921 20.245 -20.965 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.163 21.004 -22.542 1.00 0.00 H new ATOM 431 N CYS A 28 25.541 17.911 -15.460 1.00 0.00 N ATOM 432 CA CYS A 28 25.455 16.443 -15.635 1.00 0.00 C ATOM 433 C CYS A 28 24.320 16.168 -16.648 1.00 0.00 C ATOM 434 O CYS A 28 23.163 16.525 -16.393 1.00 0.00 O ATOM 435 CB CYS A 28 25.214 15.750 -14.292 1.00 0.00 C ATOM 436 SG CYS A 28 25.421 13.981 -14.500 1.00 0.00 S ATOM 0 H CYS A 28 24.894 18.277 -14.761 1.00 0.00 H new ATOM 0 HA CYS A 28 26.392 16.038 -16.018 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.913 16.125 -13.544 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.210 15.971 -13.929 1.00 0.00 H new ATOM 441 N GLU A 29 24.694 15.586 -17.807 1.00 0.00 N ATOM 442 CA GLU A 29 23.808 15.462 -19.003 1.00 0.00 C ATOM 443 C GLU A 29 22.891 14.235 -18.847 1.00 0.00 C ATOM 444 O GLU A 29 21.656 14.402 -18.938 1.00 0.00 O ATOM 445 CB GLU A 29 24.627 15.352 -20.326 1.00 0.00 C ATOM 446 CG GLU A 29 25.285 16.649 -20.848 1.00 0.00 C ATOM 447 CD GLU A 29 26.089 16.408 -22.119 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.477 16.204 -23.189 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.337 16.422 -22.053 1.00 0.00 O ATOM 450 OXT GLU A 29 23.398 13.112 -18.635 1.00 0.00 O ATOM 0 H GLU A 29 25.621 15.185 -17.949 1.00 0.00 H new ATOM 0 HA GLU A 29 23.205 16.368 -19.065 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.411 14.609 -20.180 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.966 14.969 -21.104 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.514 17.394 -21.043 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.938 17.060 -20.078 1.00 0.00 H new TER 457 GLU A 29