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 -31:sc= 0.804 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=-0.00568 USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= -0.0146 (180deg=-0.543) USER MOD Single : A 25 THR OG1 : rot 34:sc= 0.386 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.955 9.113 -18.043 1.00 0.00 N ATOM 2 CA SER A 1 26.225 10.338 -17.268 1.00 0.00 C ATOM 3 C SER A 1 27.617 10.887 -17.648 1.00 0.00 C ATOM 4 O SER A 1 28.606 10.143 -17.607 1.00 0.00 O ATOM 5 CB SER A 1 26.168 10.021 -15.769 1.00 0.00 C ATOM 6 OG SER A 1 24.866 9.585 -15.403 1.00 0.00 O ATOM 0 H1 SER A 1 25.018 8.741 -17.789 1.00 0.00 H new ATOM 0 H2 SER A 1 25.976 9.333 -19.059 1.00 0.00 H new ATOM 0 H3 SER A 1 26.680 8.399 -17.828 1.00 0.00 H new ATOM 0 HA SER A 1 25.472 11.092 -17.496 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.898 9.249 -15.526 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.437 10.907 -15.193 1.00 0.00 H new ATOM 0 HG SER A 1 24.846 9.385 -14.444 1.00 0.00 H new ATOM 14 N LYS A 2 27.669 12.189 -18.003 1.00 0.00 N ATOM 15 CA LYS A 2 28.919 12.903 -18.408 1.00 0.00 C ATOM 16 C LYS A 2 28.904 14.326 -17.789 1.00 0.00 C ATOM 17 O LYS A 2 27.923 15.050 -17.995 1.00 0.00 O ATOM 18 CB LYS A 2 29.190 12.899 -19.946 1.00 0.00 C ATOM 19 CG LYS A 2 28.174 13.518 -20.953 1.00 0.00 C ATOM 20 CD LYS A 2 28.607 13.417 -22.431 1.00 0.00 C ATOM 21 CE LYS A 2 27.596 14.031 -23.411 1.00 0.00 C ATOM 22 NZ LYS A 2 28.077 13.897 -24.795 1.00 0.00 N ATOM 0 H LYS A 2 26.843 12.787 -18.020 1.00 0.00 H new ATOM 0 HA LYS A 2 29.769 12.350 -18.009 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.141 13.409 -20.102 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.334 11.859 -20.240 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.212 13.020 -20.833 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.024 14.568 -20.701 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.569 13.915 -22.554 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.757 12.368 -22.686 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.631 13.536 -23.305 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.442 15.084 -23.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.383 14.317 -25.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.988 14.389 -24.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.201 12.890 -25.023 1.00 0.00 H new ATOM 36 N TYR A 3 29.988 14.708 -17.070 1.00 0.00 N ATOM 37 CA TYR A 3 30.126 16.040 -16.433 1.00 0.00 C ATOM 38 C TYR A 3 30.694 17.059 -17.443 1.00 0.00 C ATOM 39 O TYR A 3 31.742 16.781 -18.034 1.00 0.00 O ATOM 40 CB TYR A 3 31.023 15.969 -15.165 1.00 0.00 C ATOM 41 CG TYR A 3 32.575 15.759 -15.256 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.131 14.633 -15.857 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.439 16.724 -14.744 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.501 14.490 -15.961 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.809 16.560 -14.823 1.00 0.00 C ATOM 46 CZ TYR A 3 35.340 15.448 -15.437 1.00 0.00 C ATOM 47 OH TYR A 3 36.698 15.295 -15.525 1.00 0.00 O ATOM 0 H TYR A 3 30.792 14.100 -16.916 1.00 0.00 H new ATOM 0 HA TYR A 3 29.135 16.370 -16.121 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.863 16.896 -14.614 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.632 15.160 -14.548 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.483 13.862 -16.247 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.034 17.611 -14.280 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.916 13.624 -16.455 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.465 17.307 -14.402 1.00 0.00 H new ATOM 0 HH TYR A 3 37.141 16.062 -15.106 1.00 0.00 H new ATOM 57 N GLU A 4 30.034 18.217 -17.555 1.00 0.00 N ATOM 58 CA GLU A 4 30.564 19.390 -18.298 1.00 0.00 C ATOM 59 C GLU A 4 30.761 20.411 -17.146 1.00 0.00 C ATOM 60 O GLU A 4 29.778 21.027 -16.723 1.00 0.00 O ATOM 61 CB GLU A 4 29.647 19.682 -19.537 1.00 0.00 C ATOM 62 CG GLU A 4 29.504 21.130 -20.063 1.00 0.00 C ATOM 63 CD GLU A 4 28.538 21.271 -21.238 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.345 20.920 -21.096 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.965 21.758 -22.306 1.00 0.00 O ATOM 0 H GLU A 4 29.117 18.378 -17.137 1.00 0.00 H new ATOM 0 HA GLU A 4 31.515 19.326 -18.827 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.011 19.071 -20.363 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.647 19.324 -19.293 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.165 21.770 -19.248 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.485 21.494 -20.367 1.00 0.00 H new ATOM 72 N TYR A 5 32.017 20.527 -16.645 1.00 0.00 N ATOM 73 CA TYR A 5 32.388 21.462 -15.555 1.00 0.00 C ATOM 74 C TYR A 5 33.291 22.499 -16.217 1.00 0.00 C ATOM 75 O TYR A 5 34.312 22.157 -16.825 1.00 0.00 O ATOM 76 CB TYR A 5 32.991 20.746 -14.297 1.00 0.00 C ATOM 77 CG TYR A 5 34.497 20.390 -14.072 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.322 19.938 -15.095 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.068 20.595 -12.815 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.683 19.795 -14.894 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.429 20.468 -12.622 1.00 0.00 C ATOM 82 CZ TYR A 5 37.237 20.066 -13.662 1.00 0.00 C ATOM 83 OH TYR A 5 38.590 19.959 -13.478 1.00 0.00 O ATOM 0 H TYR A 5 32.802 19.973 -16.987 1.00 0.00 H new ATOM 0 HA TYR A 5 31.518 21.950 -15.116 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.704 21.360 -13.444 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.450 19.804 -14.208 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.896 19.696 -16.057 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.435 20.857 -11.980 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.315 19.469 -15.707 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.860 20.684 -11.656 1.00 0.00 H new ATOM 0 HH TYR A 5 38.813 20.187 -12.551 1.00 0.00 H new ATOM 93 N THR A 6 32.829 23.749 -16.116 1.00 0.00 N ATOM 94 CA THR A 6 33.395 24.888 -16.866 1.00 0.00 C ATOM 95 C THR A 6 34.184 25.744 -15.842 1.00 0.00 C ATOM 96 O THR A 6 33.685 26.030 -14.743 1.00 0.00 O ATOM 97 CB THR A 6 32.230 25.650 -17.567 1.00 0.00 C ATOM 98 OG1 THR A 6 31.260 24.759 -18.115 1.00 0.00 O ATOM 99 CG2 THR A 6 32.695 26.493 -18.752 1.00 0.00 C ATOM 0 H THR A 6 32.049 24.006 -15.511 1.00 0.00 H new ATOM 0 HA THR A 6 34.081 24.591 -17.659 1.00 0.00 H new ATOM 0 HB THR A 6 31.816 26.275 -16.776 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.546 25.276 -18.544 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.838 26.998 -19.197 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.416 27.235 -18.410 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.163 25.848 -19.496 1.00 0.00 H new ATOM 107 N ILE A 7 35.398 26.164 -16.246 1.00 0.00 N ATOM 108 CA ILE A 7 36.388 26.760 -15.313 1.00 0.00 C ATOM 109 C ILE A 7 36.856 28.036 -16.127 1.00 0.00 C ATOM 110 O ILE A 7 37.710 27.797 -16.990 1.00 0.00 O ATOM 111 CB ILE A 7 37.489 25.712 -14.813 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.964 24.399 -14.092 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.495 26.373 -13.831 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.482 23.251 -14.968 1.00 0.00 C ATOM 0 H ILE A 7 35.722 26.104 -17.211 1.00 0.00 H new ATOM 0 HA ILE A 7 36.014 27.056 -14.333 1.00 0.00 H new ATOM 0 HB ILE A 7 37.941 25.404 -15.756 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.766 24.022 -13.458 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.144 24.684 -13.433 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.229 25.634 -13.510 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.004 27.197 -14.331 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.959 26.752 -12.961 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.154 22.425 -14.337 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.649 23.589 -15.585 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.297 22.916 -15.610 1.00 0.00 H new HETATM 126 N DPR A 8 36.394 29.336 -15.945 1.00 0.00 N HETATM 127 CA DPR A 8 37.042 30.507 -16.590 1.00 0.00 C HETATM 128 CB DPR A 8 36.781 31.622 -15.560 1.00 0.00 C HETATM 129 CG DPR A 8 35.454 31.293 -14.871 1.00 0.00 C HETATM 130 CD DPR A 8 35.366 29.772 -14.954 1.00 0.00 C HETATM 131 C DPR A 8 36.487 30.766 -18.022 1.00 0.00 C HETATM 132 O DPR A 8 35.366 31.270 -18.172 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.444 31.638 -13.837 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.613 31.770 -15.374 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.370 29.459 -15.266 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.552 29.320 -13.980 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.591 31.672 -14.833 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.731 32.595 -16.049 1.00 0.00 H new HETATM 0 HA DPR A 8 38.107 30.394 -16.793 1.00 0.00 H new ATOM 140 N SER A 9 37.282 30.393 -19.040 1.00 0.00 N ATOM 141 CA SER A 9 36.834 30.360 -20.460 1.00 0.00 C ATOM 142 C SER A 9 36.895 28.939 -21.103 1.00 0.00 C ATOM 143 O SER A 9 36.651 28.827 -22.313 1.00 0.00 O ATOM 144 CB SER A 9 37.707 31.383 -21.214 1.00 0.00 C ATOM 145 OG SER A 9 37.294 31.466 -22.572 1.00 0.00 O ATOM 0 H SER A 9 38.252 30.105 -18.911 1.00 0.00 H new ATOM 0 HA SER A 9 35.778 30.622 -20.521 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.627 32.361 -20.740 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.755 31.088 -21.161 1.00 0.00 H new ATOM 0 HG SER A 9 36.946 30.597 -22.862 1.00 0.00 H new ATOM 151 N TYR A 10 37.182 27.868 -20.318 1.00 0.00 N ATOM 152 CA TYR A 10 37.498 26.522 -20.852 1.00 0.00 C ATOM 153 C TYR A 10 36.397 25.548 -20.377 1.00 0.00 C ATOM 154 O TYR A 10 36.156 25.451 -19.166 1.00 0.00 O ATOM 155 CB TYR A 10 38.904 26.114 -20.318 1.00 0.00 C ATOM 156 CG TYR A 10 39.691 25.187 -21.263 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.534 23.808 -21.199 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.578 25.727 -22.190 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.249 22.985 -22.047 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.292 24.897 -23.033 1.00 0.00 C ATOM 161 CZ TYR A 10 41.128 23.529 -22.962 1.00 0.00 C ATOM 162 OH TYR A 10 41.836 22.710 -23.801 1.00 0.00 O ATOM 0 H TYR A 10 37.200 27.916 -19.299 1.00 0.00 H new ATOM 0 HA TYR A 10 37.524 26.505 -21.942 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.489 27.016 -20.141 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.785 25.617 -19.355 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.850 23.378 -20.483 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.708 26.797 -22.250 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.120 21.914 -21.994 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.980 25.320 -23.749 1.00 0.00 H new ATOM 0 HH TYR A 10 42.408 23.253 -24.383 1.00 0.00 H new ATOM 172 N THR A 11 35.754 24.826 -21.324 1.00 0.00 N ATOM 173 CA THR A 11 34.677 23.851 -21.026 1.00 0.00 C ATOM 174 C THR A 11 35.385 22.472 -20.992 1.00 0.00 C ATOM 175 O THR A 11 35.922 22.026 -22.015 1.00 0.00 O ATOM 176 CB THR A 11 33.561 23.950 -22.111 1.00 0.00 C ATOM 177 OG1 THR A 11 33.239 25.308 -22.401 1.00 0.00 O ATOM 178 CG2 THR A 11 32.226 23.280 -21.741 1.00 0.00 C ATOM 0 H THR A 11 35.967 24.903 -22.318 1.00 0.00 H new ATOM 0 HA THR A 11 34.171 24.034 -20.078 1.00 0.00 H new ATOM 0 HB THR A 11 33.999 23.424 -22.960 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.538 25.339 -23.085 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.517 23.404 -22.560 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.390 22.218 -21.561 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.824 23.743 -20.840 1.00 0.00 H new ATOM 186 N PHE A 12 35.367 21.851 -19.804 1.00 0.00 N ATOM 187 CA PHE A 12 36.000 20.519 -19.585 1.00 0.00 C ATOM 188 C PHE A 12 34.821 19.519 -19.507 1.00 0.00 C ATOM 189 O PHE A 12 34.010 19.604 -18.574 1.00 0.00 O ATOM 190 CB PHE A 12 36.870 20.502 -18.310 1.00 0.00 C ATOM 191 CG PHE A 12 38.169 21.340 -18.323 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.137 22.677 -17.939 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.396 20.756 -18.616 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.307 23.397 -17.807 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.563 21.488 -18.497 1.00 0.00 C ATOM 196 CZ PHE A 12 40.519 22.803 -18.083 1.00 0.00 C ATOM 0 H PHE A 12 34.923 22.241 -18.972 1.00 0.00 H new ATOM 0 HA PHE A 12 36.687 20.258 -20.390 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.255 20.847 -17.478 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.139 19.467 -18.100 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.189 23.155 -17.743 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.438 19.726 -18.938 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.272 24.428 -17.487 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.512 21.028 -18.729 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.434 23.367 -17.975 1.00 0.00 H new ATOM 206 N ARG A 13 34.711 18.615 -20.507 1.00 0.00 N ATOM 207 CA ARG A 13 33.514 17.738 -20.690 1.00 0.00 C ATOM 208 C ARG A 13 34.040 16.272 -20.781 1.00 0.00 C ATOM 209 O ARG A 13 34.810 15.980 -21.704 1.00 0.00 O ATOM 210 CB ARG A 13 32.603 18.088 -21.916 1.00 0.00 C ATOM 211 CG ARG A 13 32.234 19.543 -22.320 1.00 0.00 C ATOM 212 CD ARG A 13 31.341 19.637 -23.580 1.00 0.00 C ATOM 213 NE ARG A 13 31.178 21.037 -24.041 1.00 0.00 N ATOM 214 CZ ARG A 13 30.663 21.438 -25.232 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.209 20.636 -26.208 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.604 22.738 -25.451 1.00 0.00 N ATOM 0 H ARG A 13 35.437 18.467 -21.208 1.00 0.00 H new ATOM 0 HA ARG A 13 32.853 17.892 -19.837 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.075 17.637 -22.789 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.660 17.564 -21.758 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.720 20.022 -21.486 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.152 20.105 -22.494 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.779 19.040 -24.380 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.362 19.210 -23.363 1.00 0.00 H new ATOM 0 HE ARG A 13 31.482 21.771 -23.401 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.233 19.623 -26.089 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.840 21.039 -27.069 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.937 23.390 -24.741 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.226 23.090 -26.330 1.00 0.00 H new ATOM 230 N GLY A 14 33.622 15.387 -19.846 1.00 0.00 N ATOM 231 CA GLY A 14 34.031 13.953 -19.834 1.00 0.00 C ATOM 232 C GLY A 14 33.167 12.994 -18.923 1.00 0.00 C ATOM 233 O GLY A 14 32.070 13.454 -18.592 1.00 0.00 O ATOM 0 H GLY A 14 32.996 15.639 -19.081 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.997 13.578 -20.857 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.069 13.895 -19.507 1.00 0.00 H new ATOM 237 N PRO A 15 33.522 11.719 -18.484 1.00 0.00 N ATOM 238 CA PRO A 15 32.614 10.869 -17.652 1.00 0.00 C ATOM 239 C PRO A 15 32.742 11.117 -16.107 1.00 0.00 C ATOM 240 O PRO A 15 33.758 11.651 -15.649 1.00 0.00 O ATOM 241 CB PRO A 15 32.998 9.454 -18.120 1.00 0.00 C ATOM 242 CG PRO A 15 34.490 9.508 -18.409 1.00 0.00 C ATOM 243 CD PRO A 15 34.694 10.922 -18.956 1.00 0.00 C ATOM 0 HA PRO A 15 31.555 11.087 -17.792 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.774 8.713 -17.352 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.437 9.170 -19.010 1.00 0.00 H new ATOM 0 HG2 PRO A 15 35.080 9.336 -17.509 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.787 8.750 -19.134 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.628 11.350 -18.593 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.748 10.915 -20.045 1.00 0.00 H new ATOM 251 N GLY A 16 31.715 10.687 -15.339 1.00 0.00 N ATOM 252 CA GLY A 16 31.692 10.772 -13.862 1.00 0.00 C ATOM 253 C GLY A 16 31.109 12.120 -13.423 1.00 0.00 C ATOM 254 O GLY A 16 31.701 13.147 -13.766 1.00 0.00 O ATOM 0 H GLY A 16 30.872 10.268 -15.731 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.095 9.957 -13.452 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.701 10.657 -13.467 1.00 0.00 H new ATOM 258 N CYS A 17 29.979 12.096 -12.690 1.00 0.00 N ATOM 259 CA CYS A 17 29.272 13.327 -12.239 1.00 0.00 C ATOM 260 C CYS A 17 29.571 13.693 -10.723 1.00 0.00 C ATOM 261 O CYS A 17 28.722 13.355 -9.884 1.00 0.00 O ATOM 262 CB CYS A 17 27.781 13.239 -12.614 1.00 0.00 C ATOM 263 SG CYS A 17 27.550 13.197 -14.393 1.00 0.00 S ATOM 0 H CYS A 17 29.527 11.232 -12.391 1.00 0.00 H new ATOM 0 HA CYS A 17 29.674 14.186 -12.776 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.345 12.345 -12.169 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.249 14.094 -12.197 1.00 0.00 H new ATOM 268 N PRO A 18 30.681 14.419 -10.308 1.00 0.00 N ATOM 269 CA PRO A 18 30.829 14.970 -8.929 1.00 0.00 C ATOM 270 C PRO A 18 30.067 16.335 -8.734 1.00 0.00 C ATOM 271 O PRO A 18 29.480 16.860 -9.689 1.00 0.00 O ATOM 272 CB PRO A 18 32.373 15.021 -8.819 1.00 0.00 C ATOM 273 CG PRO A 18 32.917 15.343 -10.211 1.00 0.00 C ATOM 274 CD PRO A 18 31.892 14.693 -11.131 1.00 0.00 C ATOM 0 HA PRO A 18 30.374 14.388 -8.128 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.682 15.780 -8.100 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.765 14.068 -8.464 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.988 16.418 -10.379 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.915 14.930 -10.361 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.650 15.351 -11.966 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.286 13.770 -11.557 1.00 0.00 H new ATOM 282 N THR A 19 30.081 16.884 -7.497 1.00 0.00 N ATOM 283 CA THR A 19 29.637 18.289 -7.201 1.00 0.00 C ATOM 284 C THR A 19 30.893 19.228 -7.102 1.00 0.00 C ATOM 285 O THR A 19 32.020 18.774 -6.865 1.00 0.00 O ATOM 286 CB THR A 19 28.585 18.388 -6.054 1.00 0.00 C ATOM 287 OG1 THR A 19 28.197 19.750 -5.956 1.00 0.00 O ATOM 288 CG2 THR A 19 28.955 17.930 -4.635 1.00 0.00 C ATOM 0 H THR A 19 30.397 16.377 -6.670 1.00 0.00 H new ATOM 0 HA THR A 19 29.052 18.670 -8.038 1.00 0.00 H new ATOM 0 HB THR A 19 27.819 17.675 -6.361 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.532 19.850 -5.243 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.101 18.073 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.228 16.875 -4.653 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.798 18.517 -4.272 1.00 0.00 H new ATOM 296 N VAL A 20 30.660 20.542 -7.311 1.00 0.00 N ATOM 297 CA VAL A 20 31.737 21.574 -7.554 1.00 0.00 C ATOM 298 C VAL A 20 31.664 22.757 -6.518 1.00 0.00 C ATOM 299 O VAL A 20 30.624 22.983 -5.885 1.00 0.00 O ATOM 300 CB VAL A 20 31.790 22.049 -9.077 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.388 20.999 -10.043 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.501 22.672 -9.680 1.00 0.00 C ATOM 0 H VAL A 20 29.720 20.937 -7.319 1.00 0.00 H new ATOM 0 HA VAL A 20 32.697 21.090 -7.375 1.00 0.00 H new ATOM 0 HB VAL A 20 32.483 22.886 -8.992 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.389 21.397 -11.058 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.410 20.769 -9.742 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.787 20.090 -10.010 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.682 22.948 -10.719 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.690 21.946 -9.633 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.226 23.560 -9.111 1.00 0.00 H new ATOM 312 N LYS A 21 32.800 23.484 -6.375 1.00 0.00 N ATOM 313 CA LYS A 21 32.953 24.666 -5.499 1.00 0.00 C ATOM 314 C LYS A 21 32.330 26.003 -6.077 1.00 0.00 C ATOM 315 O LYS A 21 32.121 26.004 -7.299 1.00 0.00 O ATOM 316 CB LYS A 21 34.466 24.832 -5.142 1.00 0.00 C ATOM 317 CG LYS A 21 35.636 25.009 -6.161 1.00 0.00 C ATOM 318 CD LYS A 21 35.613 26.277 -7.041 1.00 0.00 C ATOM 319 CE LYS A 21 36.929 26.561 -7.784 1.00 0.00 C ATOM 320 NZ LYS A 21 36.849 27.834 -8.519 1.00 0.00 N ATOM 0 H LYS A 21 33.656 23.256 -6.880 1.00 0.00 H new ATOM 0 HA LYS A 21 32.370 24.479 -4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.519 25.696 -4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.725 23.957 -4.545 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.574 24.999 -5.605 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.647 24.140 -6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.811 26.182 -7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.372 27.135 -6.414 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.753 26.598 -7.072 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.143 25.748 -8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.505 27.811 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.879 27.974 -8.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.107 28.617 -7.885 1.00 0.00 H new ATOM 334 N PRO A 22 32.057 27.169 -5.353 1.00 0.00 N ATOM 335 CA PRO A 22 31.475 28.407 -5.957 1.00 0.00 C ATOM 336 C PRO A 22 32.404 29.058 -7.015 1.00 0.00 C ATOM 337 O PRO A 22 33.589 29.253 -6.721 1.00 0.00 O ATOM 338 CB PRO A 22 31.220 29.342 -4.762 1.00 0.00 C ATOM 339 CG PRO A 22 31.107 28.404 -3.567 1.00 0.00 C ATOM 340 CD PRO A 22 32.129 27.317 -3.878 1.00 0.00 C ATOM 0 HA PRO A 22 30.562 28.186 -6.510 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.035 30.054 -4.633 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.308 29.923 -4.899 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.335 28.915 -2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.101 27.995 -3.470 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.129 27.605 -3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.886 26.383 -3.371 1.00 0.00 H new HETATM 348 N DAL A 23 31.859 29.346 -8.213 1.00 0.00 N HETATM 349 CA DAL A 23 32.666 29.728 -9.408 1.00 0.00 C HETATM 350 CB DAL A 23 32.347 31.199 -9.726 1.00 0.00 C HETATM 351 C DAL A 23 32.412 28.713 -10.570 1.00 0.00 C HETATM 352 O DAL A 23 31.809 29.032 -11.604 1.00 0.00 O HETATM 0 HB3 DAL A 23 31.282 31.303 -9.935 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.612 31.822 -8.871 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.921 31.516 -10.597 1.00 0.00 H new HETATM 0 HA DAL A 23 33.740 29.668 -9.233 1.00 0.00 H new ATOM 358 N VAL A 24 32.865 27.449 -10.350 1.00 0.00 N ATOM 359 CA VAL A 24 32.654 26.276 -11.260 1.00 0.00 C ATOM 360 C VAL A 24 31.175 25.789 -11.011 1.00 0.00 C ATOM 361 O VAL A 24 30.737 25.717 -9.854 1.00 0.00 O ATOM 362 CB VAL A 24 33.730 25.134 -11.012 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.652 23.945 -12.022 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.231 25.560 -10.931 1.00 0.00 C ATOM 0 H VAL A 24 33.400 27.206 -9.517 1.00 0.00 H new ATOM 0 HA VAL A 24 32.790 26.555 -12.305 1.00 0.00 H new ATOM 0 HB VAL A 24 33.419 24.828 -10.013 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.421 23.211 -11.780 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.670 23.476 -11.957 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.810 24.317 -13.034 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.850 24.680 -10.759 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.526 26.034 -11.867 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.366 26.264 -10.110 1.00 0.00 H new ATOM 374 N THR A 25 30.451 25.438 -12.097 1.00 0.00 N ATOM 375 CA THR A 25 29.054 24.979 -12.051 1.00 0.00 C ATOM 376 C THR A 25 28.990 23.875 -13.144 1.00 0.00 C ATOM 377 O THR A 25 28.963 24.135 -14.354 1.00 0.00 O ATOM 378 CB THR A 25 28.023 26.096 -12.335 1.00 0.00 C ATOM 379 OG1 THR A 25 28.361 26.796 -13.526 1.00 0.00 O ATOM 380 CG2 THR A 25 27.751 27.118 -11.214 1.00 0.00 C ATOM 0 H THR A 25 30.831 25.468 -13.043 1.00 0.00 H new ATOM 0 HA THR A 25 28.791 24.627 -11.054 1.00 0.00 H new ATOM 0 HB THR A 25 27.090 25.541 -12.429 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.764 26.174 -14.167 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.009 27.841 -11.553 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.376 26.599 -10.332 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.676 27.638 -10.964 1.00 0.00 H new ATOM 388 N ILE A 26 28.885 22.643 -12.639 1.00 0.00 N ATOM 389 CA ILE A 26 28.809 21.370 -13.399 1.00 0.00 C ATOM 390 C ILE A 26 27.433 21.184 -14.138 1.00 0.00 C ATOM 391 O ILE A 26 26.433 21.813 -13.768 1.00 0.00 O ATOM 392 CB ILE A 26 29.261 20.238 -12.357 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.967 19.005 -13.038 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.166 19.717 -11.343 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.134 18.409 -12.216 1.00 0.00 C ATOM 0 H ILE A 26 28.848 22.487 -11.632 1.00 0.00 H new ATOM 0 HA ILE A 26 29.480 21.329 -14.257 1.00 0.00 H new ATOM 0 HB ILE A 26 29.980 20.793 -11.755 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.225 18.226 -13.212 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.344 19.310 -14.014 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.602 18.956 -10.696 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.808 20.548 -10.735 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.332 19.288 -11.898 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.565 17.565 -12.755 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.898 19.171 -12.064 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.762 18.070 -11.249 1.00 0.00 H new ATOM 407 N ARG A 27 27.421 20.297 -15.153 1.00 0.00 N ATOM 408 CA ARG A 27 26.199 19.805 -15.822 1.00 0.00 C ATOM 409 C ARG A 27 26.537 18.327 -16.070 1.00 0.00 C ATOM 410 O ARG A 27 27.447 17.960 -16.812 1.00 0.00 O ATOM 411 CB ARG A 27 25.893 20.563 -17.120 1.00 0.00 C ATOM 412 CG ARG A 27 24.660 20.178 -17.948 1.00 0.00 C ATOM 413 CD ARG A 27 24.370 21.016 -19.207 1.00 0.00 C ATOM 414 NE ARG A 27 23.687 22.307 -18.911 1.00 0.00 N ATOM 415 CZ ARG A 27 23.566 23.365 -19.753 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.041 23.437 -21.006 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.921 24.423 -19.297 1.00 0.00 N ATOM 0 H ARG A 27 28.276 19.895 -15.538 1.00 0.00 H new ATOM 0 HA ARG A 27 25.295 19.949 -15.230 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.800 21.619 -16.867 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.764 20.466 -17.768 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.769 19.137 -18.252 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.786 20.231 -17.298 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.308 21.219 -19.724 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.750 20.433 -19.888 1.00 0.00 H new ATOM 0 HE ARG A 27 23.270 22.405 -17.985 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.547 22.647 -21.406 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.896 24.282 -21.559 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.540 24.420 -18.351 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.803 25.244 -19.891 1.00 0.00 H new ATOM 431 N CYS A 28 25.684 17.529 -15.469 1.00 0.00 N ATOM 432 CA CYS A 28 25.625 16.070 -15.713 1.00 0.00 C ATOM 433 C CYS A 28 24.501 15.827 -16.744 1.00 0.00 C ATOM 434 O CYS A 28 23.333 16.135 -16.471 1.00 0.00 O ATOM 435 CB CYS A 28 25.380 15.313 -14.407 1.00 0.00 C ATOM 436 SG CYS A 28 25.615 13.557 -14.694 1.00 0.00 S ATOM 0 H CYS A 28 24.999 17.857 -14.789 1.00 0.00 H new ATOM 0 HA CYS A 28 26.572 15.698 -16.105 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.065 15.663 -13.635 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.369 15.503 -14.046 1.00 0.00 H new ATOM 441 N GLU A 29 24.894 15.336 -17.937 1.00 0.00 N ATOM 442 CA GLU A 29 24.003 15.251 -19.131 1.00 0.00 C ATOM 443 C GLU A 29 23.243 13.916 -19.098 1.00 0.00 C ATOM 444 O GLU A 29 21.994 13.943 -19.128 1.00 0.00 O ATOM 445 CB GLU A 29 24.785 15.399 -20.472 1.00 0.00 C ATOM 446 CG GLU A 29 25.338 16.795 -20.856 1.00 0.00 C ATOM 447 CD GLU A 29 24.292 17.779 -21.382 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.356 18.124 -20.629 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.405 18.209 -22.551 1.00 0.00 O ATOM 450 OXT GLU A 29 23.886 12.843 -19.042 1.00 0.00 O ATOM 0 H GLU A 29 25.836 14.985 -18.108 1.00 0.00 H new ATOM 0 HA GLU A 29 23.301 16.084 -19.086 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.626 14.706 -20.444 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.128 15.070 -21.277 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.820 17.232 -19.981 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.110 16.668 -21.615 1.00 0.00 H new TER 457 GLU A 29