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 29:sc= 0.158 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 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0248 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -0.0152 (180deg=-0.302) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.679 9.283 -17.504 1.00 0.00 N ATOM 2 CA SER A 1 25.925 10.603 -16.897 1.00 0.00 C ATOM 3 C SER A 1 27.346 11.088 -17.253 1.00 0.00 C ATOM 4 O SER A 1 28.317 10.352 -17.035 1.00 0.00 O ATOM 5 CB SER A 1 25.743 10.510 -15.377 1.00 0.00 C ATOM 6 OG SER A 1 26.672 9.600 -14.800 1.00 0.00 O ATOM 0 H1 SER A 1 24.720 8.962 -17.260 1.00 0.00 H new ATOM 0 H2 SER A 1 25.768 9.354 -18.538 1.00 0.00 H new ATOM 0 H3 SER A 1 26.375 8.600 -17.143 1.00 0.00 H new ATOM 0 HA SER A 1 25.210 11.326 -17.289 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.873 11.497 -14.932 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.727 10.189 -15.149 1.00 0.00 H new ATOM 0 HG SER A 1 27.489 9.580 -15.341 1.00 0.00 H new ATOM 14 N LYS A 2 27.443 12.326 -17.784 1.00 0.00 N ATOM 15 CA LYS A 2 28.731 12.974 -18.186 1.00 0.00 C ATOM 16 C LYS A 2 28.721 14.469 -17.757 1.00 0.00 C ATOM 17 O LYS A 2 27.705 15.147 -17.957 1.00 0.00 O ATOM 18 CB LYS A 2 29.099 12.765 -19.688 1.00 0.00 C ATOM 19 CG LYS A 2 28.172 13.286 -20.836 1.00 0.00 C ATOM 20 CD LYS A 2 28.652 13.053 -22.290 1.00 0.00 C ATOM 21 CE LYS A 2 28.348 11.672 -22.909 1.00 0.00 C ATOM 22 NZ LYS A 2 28.834 11.604 -24.296 1.00 0.00 N ATOM 0 H LYS A 2 26.628 12.917 -17.951 1.00 0.00 H new ATOM 0 HA LYS A 2 29.537 12.470 -17.652 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.078 13.219 -19.841 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.218 11.692 -19.839 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.196 12.815 -20.722 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.028 14.357 -20.695 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.200 13.816 -22.924 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.730 13.210 -22.321 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.820 10.890 -22.314 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.274 11.486 -22.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.619 10.667 -24.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.364 12.337 -24.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.862 11.759 -24.312 1.00 0.00 H new ATOM 36 N TYR A 3 29.850 14.959 -17.193 1.00 0.00 N ATOM 37 CA TYR A 3 29.978 16.353 -16.694 1.00 0.00 C ATOM 38 C TYR A 3 30.436 17.316 -17.818 1.00 0.00 C ATOM 39 O TYR A 3 31.310 16.946 -18.608 1.00 0.00 O ATOM 40 CB TYR A 3 30.921 16.459 -15.462 1.00 0.00 C ATOM 41 CG TYR A 3 32.425 16.117 -15.604 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.851 14.800 -15.538 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.368 17.124 -15.793 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.197 14.499 -15.631 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.709 16.814 -15.897 1.00 0.00 C ATOM 46 CZ TYR A 3 35.124 15.503 -15.811 1.00 0.00 C ATOM 47 OH TYR A 3 36.457 15.198 -15.906 1.00 0.00 O ATOM 0 H TYR A 3 30.696 14.403 -17.070 1.00 0.00 H new ATOM 0 HA TYR A 3 28.984 16.656 -16.366 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.855 17.482 -15.091 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.514 15.811 -14.686 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.129 14.006 -15.414 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.048 18.154 -15.859 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.524 13.472 -15.562 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.434 17.600 -16.046 1.00 0.00 H new ATOM 0 HH TYR A 3 36.973 16.022 -16.032 1.00 0.00 H new ATOM 57 N GLU A 4 29.879 18.540 -17.812 1.00 0.00 N ATOM 58 CA GLU A 4 30.389 19.683 -18.616 1.00 0.00 C ATOM 59 C GLU A 4 30.599 20.738 -17.492 1.00 0.00 C ATOM 60 O GLU A 4 29.613 21.370 -17.099 1.00 0.00 O ATOM 61 CB GLU A 4 29.447 19.946 -19.844 1.00 0.00 C ATOM 62 CG GLU A 4 29.265 21.390 -20.376 1.00 0.00 C ATOM 63 CD GLU A 4 28.255 21.524 -21.513 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.075 21.149 -21.333 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.638 22.025 -22.592 1.00 0.00 O ATOM 0 H GLU A 4 29.060 18.773 -17.250 1.00 0.00 H new ATOM 0 HA GLU A 4 31.323 19.594 -19.171 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.813 19.338 -20.671 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.459 19.568 -19.583 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.952 22.030 -19.552 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.231 21.762 -20.719 1.00 0.00 H new ATOM 72 N TYR A 5 31.850 20.874 -16.975 1.00 0.00 N ATOM 73 CA TYR A 5 32.196 21.842 -15.903 1.00 0.00 C ATOM 74 C TYR A 5 33.168 22.840 -16.526 1.00 0.00 C ATOM 75 O TYR A 5 34.200 22.460 -17.091 1.00 0.00 O ATOM 76 CB TYR A 5 32.715 21.176 -14.588 1.00 0.00 C ATOM 77 CG TYR A 5 34.164 20.660 -14.302 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.031 20.210 -15.290 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.657 20.761 -12.999 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.365 19.977 -15.006 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.992 20.546 -12.724 1.00 0.00 C ATOM 82 CZ TYR A 5 36.846 20.151 -13.727 1.00 0.00 C ATOM 83 OH TYR A 5 38.177 19.961 -13.462 1.00 0.00 O ATOM 0 H TYR A 5 32.644 20.316 -17.290 1.00 0.00 H new ATOM 0 HA TYR A 5 31.302 22.357 -15.552 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.502 21.895 -13.796 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.064 20.317 -14.422 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.660 20.040 -16.290 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.982 21.011 -12.194 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.033 19.657 -15.792 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.366 20.688 -11.721 1.00 0.00 H new ATOM 0 HH TYR A 5 38.348 20.126 -12.511 1.00 0.00 H new ATOM 93 N THR A 6 32.757 24.107 -16.428 1.00 0.00 N ATOM 94 CA THR A 6 33.389 25.228 -17.161 1.00 0.00 C ATOM 95 C THR A 6 34.204 26.051 -16.127 1.00 0.00 C ATOM 96 O THR A 6 33.670 26.399 -15.064 1.00 0.00 O ATOM 97 CB THR A 6 32.265 26.049 -17.867 1.00 0.00 C ATOM 98 OG1 THR A 6 31.237 25.213 -18.398 1.00 0.00 O ATOM 99 CG2 THR A 6 32.761 26.850 -19.069 1.00 0.00 C ATOM 0 H THR A 6 31.975 24.394 -15.839 1.00 0.00 H new ATOM 0 HA THR A 6 34.074 24.898 -17.942 1.00 0.00 H new ATOM 0 HB THR A 6 31.902 26.706 -17.077 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.554 25.768 -18.829 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.928 27.396 -19.511 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.526 27.555 -18.745 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.183 26.171 -19.810 1.00 0.00 H new ATOM 107 N ILE A 7 35.475 26.366 -16.463 1.00 0.00 N ATOM 108 CA ILE A 7 36.447 26.926 -15.485 1.00 0.00 C ATOM 109 C ILE A 7 37.113 28.074 -16.345 1.00 0.00 C ATOM 110 O ILE A 7 38.028 27.688 -17.084 1.00 0.00 O ATOM 111 CB ILE A 7 37.388 25.820 -14.815 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.659 24.625 -14.073 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.380 26.441 -13.794 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.195 23.453 -14.928 1.00 0.00 C ATOM 0 H ILE A 7 35.855 26.244 -17.401 1.00 0.00 H new ATOM 0 HA ILE A 7 36.027 27.329 -14.563 1.00 0.00 H new ATOM 0 HB ILE A 7 37.893 25.404 -15.687 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.335 24.239 -13.310 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.790 25.030 -13.554 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.999 25.654 -13.363 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.016 27.167 -14.300 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.822 26.938 -13.001 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.714 22.708 -14.294 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.485 23.807 -15.676 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.054 23.004 -15.427 1.00 0.00 H new HETATM 126 N DPR A 8 36.746 29.417 -16.339 1.00 0.00 N HETATM 127 CA DPR A 8 37.543 30.465 -17.028 1.00 0.00 C HETATM 128 CB DPR A 8 37.179 31.742 -16.252 1.00 0.00 C HETATM 129 CG DPR A 8 35.767 31.541 -15.697 1.00 0.00 C HETATM 130 CD DPR A 8 35.676 30.031 -15.502 1.00 0.00 C HETATM 131 C DPR A 8 37.226 30.525 -18.546 1.00 0.00 C HETATM 132 O DPR A 8 36.060 30.712 -18.912 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.624 32.077 -14.759 1.00 0.00 H new HETATM 0 HG2 DPR A 8 35.007 31.903 -16.390 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.694 29.662 -15.800 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.810 29.769 -14.452 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.889 31.918 -15.444 1.00 0.00 H new HETATM 0 HB2 DPR A 8 37.216 32.614 -16.905 1.00 0.00 H new HETATM 0 HA DPR A 8 38.618 30.285 -17.017 1.00 0.00 H new ATOM 140 N SER A 9 38.272 30.343 -19.369 1.00 0.00 N ATOM 141 CA SER A 9 38.126 30.152 -20.837 1.00 0.00 C ATOM 142 C SER A 9 37.694 28.733 -21.309 1.00 0.00 C ATOM 143 O SER A 9 37.276 28.639 -22.469 1.00 0.00 O ATOM 144 CB SER A 9 39.464 30.528 -21.497 1.00 0.00 C ATOM 145 OG SER A 9 39.790 31.890 -21.246 1.00 0.00 O ATOM 0 H SER A 9 39.240 30.323 -19.047 1.00 0.00 H new ATOM 0 HA SER A 9 37.301 30.796 -21.141 1.00 0.00 H new ATOM 0 HB2 SER A 9 40.256 29.884 -21.115 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.405 30.356 -22.572 1.00 0.00 H new ATOM 0 HG SER A 9 40.645 32.106 -21.674 1.00 0.00 H new ATOM 151 N TYR A 10 37.820 27.660 -20.483 1.00 0.00 N ATOM 152 CA TYR A 10 37.642 26.256 -20.937 1.00 0.00 C ATOM 153 C TYR A 10 36.251 25.709 -20.536 1.00 0.00 C ATOM 154 O TYR A 10 35.803 25.928 -19.404 1.00 0.00 O ATOM 155 CB TYR A 10 38.756 25.371 -20.291 1.00 0.00 C ATOM 156 CG TYR A 10 40.017 25.168 -21.150 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.075 24.116 -22.062 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.132 25.976 -20.980 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.228 23.868 -22.774 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.284 25.721 -21.697 1.00 0.00 C ATOM 161 CZ TYR A 10 42.334 24.671 -22.593 1.00 0.00 C ATOM 162 OH TYR A 10 43.486 24.419 -23.290 1.00 0.00 O ATOM 0 H TYR A 10 38.046 27.744 -19.492 1.00 0.00 H new ATOM 0 HA TYR A 10 37.716 26.228 -22.024 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.051 25.822 -19.343 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.332 24.393 -20.061 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.208 23.489 -22.212 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.099 26.804 -20.287 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.265 23.046 -23.473 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.153 26.347 -21.556 1.00 0.00 H new ATOM 0 HH TYR A 10 44.168 25.079 -23.045 1.00 0.00 H new ATOM 172 N THR A 11 35.644 24.920 -21.457 1.00 0.00 N ATOM 173 CA THR A 11 34.476 24.062 -21.168 1.00 0.00 C ATOM 174 C THR A 11 35.145 22.660 -21.120 1.00 0.00 C ATOM 175 O THR A 11 35.499 22.101 -22.169 1.00 0.00 O ATOM 176 CB THR A 11 33.399 24.241 -22.277 1.00 0.00 C ATOM 177 OG1 THR A 11 33.147 25.621 -22.529 1.00 0.00 O ATOM 178 CG2 THR A 11 32.030 23.607 -21.970 1.00 0.00 C ATOM 0 H THR A 11 35.956 24.863 -22.426 1.00 0.00 H new ATOM 0 HA THR A 11 33.924 24.277 -20.253 1.00 0.00 H new ATOM 0 HB THR A 11 33.835 23.727 -23.134 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.468 25.707 -23.231 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.351 23.787 -22.803 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.150 22.533 -21.825 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.618 24.051 -21.064 1.00 0.00 H new ATOM 186 N PHE A 12 35.352 22.152 -19.886 1.00 0.00 N ATOM 187 CA PHE A 12 36.008 20.829 -19.656 1.00 0.00 C ATOM 188 C PHE A 12 34.842 19.802 -19.576 1.00 0.00 C ATOM 189 O PHE A 12 34.008 19.906 -18.666 1.00 0.00 O ATOM 190 CB PHE A 12 36.839 20.806 -18.356 1.00 0.00 C ATOM 191 CG PHE A 12 38.167 21.586 -18.330 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.359 20.964 -18.689 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.216 22.859 -17.774 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.568 21.591 -18.458 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.428 23.467 -17.524 1.00 0.00 C ATOM 196 CZ PHE A 12 40.603 22.835 -17.865 1.00 0.00 C ATOM 0 H PHE A 12 35.077 22.631 -19.029 1.00 0.00 H new ATOM 0 HA PHE A 12 36.711 20.601 -20.457 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.211 21.190 -17.552 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.059 19.765 -18.119 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.339 19.987 -19.150 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.298 23.376 -17.536 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.489 21.105 -18.743 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.456 24.442 -17.059 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.551 23.313 -17.668 1.00 0.00 H new ATOM 206 N ARG A 13 34.768 18.860 -20.541 1.00 0.00 N ATOM 207 CA ARG A 13 33.565 17.986 -20.720 1.00 0.00 C ATOM 208 C ARG A 13 34.054 16.515 -20.832 1.00 0.00 C ATOM 209 O ARG A 13 34.851 16.225 -21.733 1.00 0.00 O ATOM 210 CB ARG A 13 32.661 18.370 -21.938 1.00 0.00 C ATOM 211 CG ARG A 13 32.274 19.842 -22.248 1.00 0.00 C ATOM 212 CD ARG A 13 31.460 20.097 -23.538 1.00 0.00 C ATOM 213 NE ARG A 13 30.043 19.631 -23.493 1.00 0.00 N ATOM 214 CZ ARG A 13 29.218 19.461 -24.558 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.531 19.681 -25.843 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.993 19.040 -24.303 1.00 0.00 N ATOM 0 H ARG A 13 35.517 18.678 -21.209 1.00 0.00 H new ATOM 0 HA ARG A 13 32.923 18.126 -19.851 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.153 17.981 -22.829 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.728 17.818 -21.823 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.701 20.227 -21.404 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.191 20.429 -22.304 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.468 21.166 -23.749 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.963 19.604 -24.370 1.00 0.00 H new ATOM 0 HE ARG A 13 29.657 19.420 -22.573 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.465 20.007 -26.092 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.835 19.522 -26.572 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.706 18.859 -23.341 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.334 18.896 -25.068 1.00 0.00 H new ATOM 230 N GLY A 14 33.574 15.624 -19.934 1.00 0.00 N ATOM 231 CA GLY A 14 34.005 14.201 -19.889 1.00 0.00 C ATOM 232 C GLY A 14 33.151 13.229 -18.982 1.00 0.00 C ATOM 233 O GLY A 14 32.307 13.785 -18.265 1.00 0.00 O ATOM 0 H GLY A 14 32.882 15.865 -19.224 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.998 13.811 -20.907 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.038 14.169 -19.543 1.00 0.00 H new ATOM 237 N PRO A 15 33.282 11.842 -18.925 1.00 0.00 N ATOM 238 CA PRO A 15 32.377 10.978 -18.108 1.00 0.00 C ATOM 239 C PRO A 15 32.739 10.940 -16.582 1.00 0.00 C ATOM 240 O PRO A 15 33.870 11.261 -16.199 1.00 0.00 O ATOM 241 CB PRO A 15 32.459 9.623 -18.836 1.00 0.00 C ATOM 242 CG PRO A 15 33.867 9.551 -19.402 1.00 0.00 C ATOM 243 CD PRO A 15 34.163 10.999 -19.787 1.00 0.00 C ATOM 0 HA PRO A 15 31.355 11.352 -18.054 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.269 8.797 -18.151 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.714 9.558 -19.629 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.578 9.177 -18.666 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.921 8.886 -20.264 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.214 11.239 -19.624 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.957 11.172 -20.843 1.00 0.00 H new ATOM 251 N GLY A 16 31.745 10.547 -15.753 1.00 0.00 N ATOM 252 CA GLY A 16 31.871 10.449 -14.275 1.00 0.00 C ATOM 253 C GLY A 16 31.709 11.827 -13.613 1.00 0.00 C ATOM 254 O GLY A 16 32.699 12.564 -13.589 1.00 0.00 O ATOM 0 H GLY A 16 30.820 10.285 -16.093 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.116 9.765 -13.887 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.844 10.030 -14.017 1.00 0.00 H new ATOM 258 N CYS A 17 30.492 12.152 -13.125 1.00 0.00 N ATOM 259 CA CYS A 17 30.125 13.533 -12.709 1.00 0.00 C ATOM 260 C CYS A 17 30.157 13.765 -11.144 1.00 0.00 C ATOM 261 O CYS A 17 29.119 13.476 -10.533 1.00 0.00 O ATOM 262 CB CYS A 17 28.855 13.944 -13.458 1.00 0.00 C ATOM 263 SG CYS A 17 27.312 13.376 -12.747 1.00 0.00 S ATOM 0 H CYS A 17 29.739 11.474 -13.007 1.00 0.00 H new ATOM 0 HA CYS A 17 30.899 14.238 -13.012 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.827 15.032 -13.517 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.922 13.571 -14.480 1.00 0.00 H new ATOM 268 N PRO A 18 31.239 14.307 -10.452 1.00 0.00 N ATOM 269 CA PRO A 18 31.200 14.648 -8.999 1.00 0.00 C ATOM 270 C PRO A 18 30.584 16.065 -8.692 1.00 0.00 C ATOM 271 O PRO A 18 30.246 16.816 -9.615 1.00 0.00 O ATOM 272 CB PRO A 18 32.691 14.440 -8.626 1.00 0.00 C ATOM 273 CG PRO A 18 33.516 14.873 -9.835 1.00 0.00 C ATOM 274 CD PRO A 18 32.615 14.488 -10.999 1.00 0.00 C ATOM 0 HA PRO A 18 30.527 14.042 -8.392 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.955 15.029 -7.748 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.885 13.396 -8.380 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.727 15.942 -9.821 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.476 14.359 -9.877 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.625 15.263 -11.766 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.966 13.569 -11.469 1.00 0.00 H new ATOM 282 N THR A 19 30.483 16.415 -7.383 1.00 0.00 N ATOM 283 CA THR A 19 30.135 17.779 -6.876 1.00 0.00 C ATOM 284 C THR A 19 31.185 18.882 -7.239 1.00 0.00 C ATOM 285 O THR A 19 32.336 18.553 -7.555 1.00 0.00 O ATOM 286 CB THR A 19 29.901 17.716 -5.325 1.00 0.00 C ATOM 287 OG1 THR A 19 30.809 16.847 -4.653 1.00 0.00 O ATOM 288 CG2 THR A 19 28.474 17.402 -4.901 1.00 0.00 C ATOM 0 H THR A 19 30.644 15.746 -6.630 1.00 0.00 H new ATOM 0 HA THR A 19 29.218 18.079 -7.383 1.00 0.00 H new ATOM 0 HB THR A 19 30.101 18.740 -5.011 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.615 16.851 -3.692 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.414 17.380 -3.813 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.803 18.170 -5.286 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.181 16.431 -5.300 1.00 0.00 H new ATOM 296 N VAL A 20 30.763 20.177 -7.169 1.00 0.00 N ATOM 297 CA VAL A 20 31.639 21.346 -7.491 1.00 0.00 C ATOM 298 C VAL A 20 31.502 22.485 -6.416 1.00 0.00 C ATOM 299 O VAL A 20 30.458 22.617 -5.765 1.00 0.00 O ATOM 300 CB VAL A 20 31.521 21.860 -8.993 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.150 20.907 -10.036 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.129 22.361 -9.478 1.00 0.00 C ATOM 0 H VAL A 20 29.817 20.440 -6.891 1.00 0.00 H new ATOM 0 HA VAL A 20 32.664 20.981 -7.430 1.00 0.00 H new ATOM 0 HB VAL A 20 32.126 22.764 -8.931 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.028 21.328 -11.034 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.211 20.783 -9.822 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.654 19.937 -9.989 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.199 22.679 -10.518 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.402 21.553 -9.394 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.810 23.202 -8.862 1.00 0.00 H new ATOM 312 N LYS A 21 32.589 23.279 -6.261 1.00 0.00 N ATOM 313 CA LYS A 21 32.686 24.415 -5.317 1.00 0.00 C ATOM 314 C LYS A 21 32.014 25.751 -5.837 1.00 0.00 C ATOM 315 O LYS A 21 31.822 25.807 -7.060 1.00 0.00 O ATOM 316 CB LYS A 21 34.189 24.619 -4.932 1.00 0.00 C ATOM 317 CG LYS A 21 35.358 24.909 -5.926 1.00 0.00 C ATOM 318 CD LYS A 21 35.288 26.230 -6.722 1.00 0.00 C ATOM 319 CE LYS A 21 36.590 26.614 -7.443 1.00 0.00 C ATOM 320 NZ LYS A 21 36.458 27.931 -8.088 1.00 0.00 N ATOM 0 H LYS A 21 33.442 23.143 -6.803 1.00 0.00 H new ATOM 0 HA LYS A 21 32.106 24.160 -4.430 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.201 25.440 -4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.479 23.719 -4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.291 24.901 -5.363 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.409 24.086 -6.639 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.489 26.152 -7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.015 27.035 -6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.414 26.634 -6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.833 25.860 -8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.232 28.063 -8.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.546 27.984 -8.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.503 28.678 -7.365 1.00 0.00 H new ATOM 334 N PRO A 22 31.692 26.870 -5.061 1.00 0.00 N ATOM 335 CA PRO A 22 31.109 28.129 -5.620 1.00 0.00 C ATOM 336 C PRO A 22 32.080 28.848 -6.594 1.00 0.00 C ATOM 337 O PRO A 22 33.233 29.085 -6.216 1.00 0.00 O ATOM 338 CB PRO A 22 30.776 28.987 -4.386 1.00 0.00 C ATOM 339 CG PRO A 22 30.645 27.980 -3.250 1.00 0.00 C ATOM 340 CD PRO A 22 31.709 26.939 -3.579 1.00 0.00 C ATOM 0 HA PRO A 22 30.225 27.931 -6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.562 29.714 -4.184 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.852 29.547 -4.529 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.822 28.443 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.648 27.540 -3.216 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.688 27.236 -3.204 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.475 25.973 -3.131 1.00 0.00 H new HETATM 348 N DAL A 23 31.608 29.138 -7.824 1.00 0.00 N HETATM 349 CA DAL A 23 32.478 29.583 -8.952 1.00 0.00 C HETATM 350 CB DAL A 23 32.153 31.060 -9.234 1.00 0.00 C HETATM 351 C DAL A 23 32.316 28.611 -10.166 1.00 0.00 C HETATM 352 O DAL A 23 31.772 28.964 -11.222 1.00 0.00 O HETATM 0 HB3 DAL A 23 31.101 31.156 -9.504 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.354 31.653 -8.342 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.773 31.419 -10.056 1.00 0.00 H new HETATM 0 HA DAL A 23 33.540 29.535 -8.711 1.00 0.00 H new ATOM 358 N VAL A 24 32.782 27.346 -9.974 1.00 0.00 N ATOM 359 CA VAL A 24 32.671 26.221 -10.963 1.00 0.00 C ATOM 360 C VAL A 24 31.199 25.683 -10.822 1.00 0.00 C ATOM 361 O VAL A 24 30.768 25.361 -9.707 1.00 0.00 O ATOM 362 CB VAL A 24 33.784 25.112 -10.738 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.708 23.882 -11.697 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.259 25.621 -10.772 1.00 0.00 C ATOM 0 H VAL A 24 33.255 27.068 -9.114 1.00 0.00 H new ATOM 0 HA VAL A 24 32.855 26.556 -11.984 1.00 0.00 H new ATOM 0 HB VAL A 24 33.530 24.803 -9.724 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.512 23.185 -11.459 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.747 23.383 -11.573 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.812 24.218 -12.729 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.937 24.783 -10.608 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.466 26.071 -11.743 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.405 26.365 -9.989 1.00 0.00 H new ATOM 374 N THR A 25 30.481 25.588 -11.962 1.00 0.00 N ATOM 375 CA THR A 25 29.069 25.122 -12.019 1.00 0.00 C ATOM 376 C THR A 25 28.915 24.177 -13.220 1.00 0.00 C ATOM 377 O THR A 25 28.842 24.562 -14.389 1.00 0.00 O ATOM 378 CB THR A 25 27.980 26.211 -11.931 1.00 0.00 C ATOM 379 OG1 THR A 25 26.696 25.600 -11.975 1.00 0.00 O ATOM 380 CG2 THR A 25 27.953 27.404 -12.916 1.00 0.00 C ATOM 0 H THR A 25 30.862 25.833 -12.876 1.00 0.00 H new ATOM 0 HA THR A 25 28.877 24.578 -11.094 1.00 0.00 H new ATOM 0 HB THR A 25 28.258 26.685 -10.989 1.00 0.00 H new ATOM 0 HG1 THR A 25 26.003 26.291 -11.918 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.108 28.051 -12.680 1.00 0.00 H new ATOM 0 HG22 THR A 25 28.880 27.970 -12.827 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.852 27.032 -13.935 1.00 0.00 H new ATOM 388 N ILE A 26 28.818 22.932 -12.782 1.00 0.00 N ATOM 389 CA ILE A 26 28.738 21.696 -13.596 1.00 0.00 C ATOM 390 C ILE A 26 27.371 21.527 -14.354 1.00 0.00 C ATOM 391 O ILE A 26 26.366 22.141 -13.973 1.00 0.00 O ATOM 392 CB ILE A 26 29.119 20.522 -12.568 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.734 19.249 -13.266 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.991 20.056 -11.560 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.923 18.635 -12.492 1.00 0.00 C ATOM 0 H ILE A 26 28.790 22.728 -11.783 1.00 0.00 H new ATOM 0 HA ILE A 26 29.428 21.701 -14.440 1.00 0.00 H new ATOM 0 HB ILE A 26 29.876 21.024 -11.965 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.956 18.494 -13.378 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.064 19.518 -14.269 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.378 19.260 -10.924 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.685 20.899 -10.941 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.132 19.687 -12.120 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.296 17.763 -13.030 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.719 19.374 -12.402 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.593 18.334 -11.498 1.00 0.00 H new ATOM 407 N ARG A 27 27.368 20.648 -15.377 1.00 0.00 N ATOM 408 CA ARG A 27 26.137 20.119 -16.009 1.00 0.00 C ATOM 409 C ARG A 27 26.486 18.633 -16.190 1.00 0.00 C ATOM 410 O ARG A 27 27.261 18.227 -17.055 1.00 0.00 O ATOM 411 CB ARG A 27 25.771 20.832 -17.309 1.00 0.00 C ATOM 412 CG ARG A 27 24.517 20.400 -18.079 1.00 0.00 C ATOM 413 CD ARG A 27 24.167 21.200 -19.348 1.00 0.00 C ATOM 414 NE ARG A 27 23.470 22.487 -19.062 1.00 0.00 N ATOM 415 CZ ARG A 27 23.340 23.537 -19.913 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.815 23.605 -21.165 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.683 24.591 -19.465 1.00 0.00 N ATOM 0 H ARG A 27 28.225 20.281 -15.792 1.00 0.00 H new ATOM 0 HA ARG A 27 25.238 20.276 -15.413 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.665 21.893 -17.081 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.620 20.734 -17.986 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.635 19.353 -18.360 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.667 20.453 -17.399 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.082 21.406 -19.903 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.535 20.588 -19.992 1.00 0.00 H new ATOM 0 HE ARG A 27 23.050 22.588 -18.138 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.329 22.817 -21.559 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.662 24.445 -21.724 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.301 24.590 -18.519 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.557 25.406 -20.065 1.00 0.00 H new ATOM 431 N CYS A 28 25.818 17.873 -15.342 1.00 0.00 N ATOM 432 CA CYS A 28 25.810 16.397 -15.394 1.00 0.00 C ATOM 433 C CYS A 28 24.513 16.015 -16.133 1.00 0.00 C ATOM 434 O CYS A 28 23.408 16.205 -15.609 1.00 0.00 O ATOM 435 CB CYS A 28 25.933 15.830 -13.978 1.00 0.00 C ATOM 436 SG CYS A 28 25.919 14.027 -14.024 1.00 0.00 S ATOM 0 H CYS A 28 25.254 18.255 -14.583 1.00 0.00 H new ATOM 0 HA CYS A 28 26.656 15.971 -15.932 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.856 16.182 -13.517 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.110 16.191 -13.361 1.00 0.00 H new ATOM 441 N GLU A 29 24.698 15.552 -17.385 1.00 0.00 N ATOM 442 CA GLU A 29 23.602 15.365 -18.381 1.00 0.00 C ATOM 443 C GLU A 29 22.880 14.030 -18.123 1.00 0.00 C ATOM 444 O GLU A 29 23.545 12.971 -18.077 1.00 0.00 O ATOM 445 CB GLU A 29 24.129 15.407 -19.847 1.00 0.00 C ATOM 446 CG GLU A 29 24.527 16.790 -20.410 1.00 0.00 C ATOM 447 CD GLU A 29 25.066 16.695 -21.831 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.259 16.734 -22.785 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.299 16.581 -22.001 1.00 0.00 O ATOM 450 OXT GLU A 29 21.640 14.045 -17.965 1.00 0.00 O ATOM 0 H GLU A 29 25.616 15.293 -17.745 1.00 0.00 H new ATOM 0 HA GLU A 29 22.903 16.193 -18.258 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.997 14.751 -19.914 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.361 14.986 -20.495 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.660 17.451 -20.395 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.282 17.240 -19.765 1.00 0.00 H new TER 457 GLU A 29