USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 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 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= 0.00628 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 34:sc= 0.313 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 26.010 9.135 -17.307 1.00 0.00 N ATOM 2 CA SER A 1 26.253 10.463 -16.713 1.00 0.00 C ATOM 3 C SER A 1 27.622 10.995 -17.188 1.00 0.00 C ATOM 4 O SER A 1 28.633 10.289 -17.076 1.00 0.00 O ATOM 5 CB SER A 1 26.230 10.354 -15.184 1.00 0.00 C ATOM 6 OG SER A 1 24.948 9.934 -14.735 1.00 0.00 O ATOM 0 H1 SER A 1 25.088 8.775 -16.988 1.00 0.00 H new ATOM 0 H2 SER A 1 26.011 9.213 -18.344 1.00 0.00 H new ATOM 0 H3 SER A 1 26.760 8.479 -17.009 1.00 0.00 H new ATOM 0 HA SER A 1 25.473 11.155 -17.030 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.988 9.645 -14.852 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.479 11.318 -14.741 1.00 0.00 H new ATOM 0 HG SER A 1 24.949 9.867 -13.757 1.00 0.00 H new ATOM 14 N LYS A 2 27.630 12.244 -17.702 1.00 0.00 N ATOM 15 CA LYS A 2 28.853 12.939 -18.210 1.00 0.00 C ATOM 16 C LYS A 2 28.807 14.425 -17.767 1.00 0.00 C ATOM 17 O LYS A 2 27.796 15.089 -18.029 1.00 0.00 O ATOM 18 CB LYS A 2 29.105 12.758 -19.740 1.00 0.00 C ATOM 19 CG LYS A 2 28.061 13.234 -20.796 1.00 0.00 C ATOM 20 CD LYS A 2 28.471 12.973 -22.264 1.00 0.00 C ATOM 21 CE LYS A 2 27.463 13.438 -23.336 1.00 0.00 C ATOM 22 NZ LYS A 2 26.322 12.517 -23.527 1.00 0.00 N ATOM 0 H LYS A 2 26.785 12.811 -17.781 1.00 0.00 H new ATOM 0 HA LYS A 2 29.723 12.461 -17.760 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.042 13.265 -19.970 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.267 11.694 -19.911 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.112 12.733 -20.602 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.890 14.302 -20.664 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.424 13.469 -22.449 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.639 11.903 -22.390 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.081 14.421 -23.059 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.986 13.555 -24.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.690 12.895 -24.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.675 11.584 -23.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.798 12.423 -22.633 1.00 0.00 H new ATOM 36 N TYR A 3 29.893 14.924 -17.129 1.00 0.00 N ATOM 37 CA TYR A 3 29.986 16.326 -16.641 1.00 0.00 C ATOM 38 C TYR A 3 30.484 17.275 -17.760 1.00 0.00 C ATOM 39 O TYR A 3 31.398 16.899 -18.500 1.00 0.00 O ATOM 40 CB TYR A 3 30.868 16.456 -15.367 1.00 0.00 C ATOM 41 CG TYR A 3 32.381 16.129 -15.440 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.294 17.108 -15.818 1.00 0.00 C ATOM 43 CD2 TYR A 3 32.847 14.866 -15.109 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.646 16.830 -15.842 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.203 14.600 -15.118 1.00 0.00 C ATOM 46 CZ TYR A 3 35.101 15.579 -15.485 1.00 0.00 C ATOM 47 OH TYR A 3 36.444 15.309 -15.496 1.00 0.00 O ATOM 0 H TYR A 3 30.728 14.370 -16.937 1.00 0.00 H new ATOM 0 HA TYR A 3 28.977 16.627 -16.359 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.774 17.482 -15.010 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.433 15.812 -14.603 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.943 18.091 -16.094 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.148 14.087 -14.843 1.00 0.00 H new ATOM 0 HE1 TYR A 3 35.348 17.594 -16.141 1.00 0.00 H new ATOM 0 HE2 TYR A 3 34.561 13.621 -14.836 1.00 0.00 H new ATOM 0 HH TYR A 3 36.594 14.382 -15.217 1.00 0.00 H new ATOM 57 N GLU A 4 29.915 18.492 -17.813 1.00 0.00 N ATOM 58 CA GLU A 4 30.441 19.613 -18.640 1.00 0.00 C ATOM 59 C GLU A 4 30.655 20.707 -17.556 1.00 0.00 C ATOM 60 O GLU A 4 29.681 21.367 -17.182 1.00 0.00 O ATOM 61 CB GLU A 4 29.513 19.830 -19.886 1.00 0.00 C ATOM 62 CG GLU A 4 29.364 21.237 -20.517 1.00 0.00 C ATOM 63 CD GLU A 4 28.356 21.285 -21.664 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.545 20.584 -22.682 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.361 22.033 -21.547 1.00 0.00 O ATOM 0 H GLU A 4 29.076 18.735 -17.286 1.00 0.00 H new ATOM 0 HA GLU A 4 31.385 19.509 -19.176 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.866 19.161 -20.671 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.514 19.495 -19.606 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.058 21.943 -19.745 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.336 21.567 -20.883 1.00 0.00 H new ATOM 72 N TYR A 5 31.908 20.829 -17.039 1.00 0.00 N ATOM 73 CA TYR A 5 32.269 21.770 -15.949 1.00 0.00 C ATOM 74 C TYR A 5 33.253 22.763 -16.557 1.00 0.00 C ATOM 75 O TYR A 5 34.296 22.378 -17.100 1.00 0.00 O ATOM 76 CB TYR A 5 32.776 21.066 -14.645 1.00 0.00 C ATOM 77 CG TYR A 5 34.248 20.667 -14.301 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.150 20.190 -15.244 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.706 20.850 -12.997 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.480 19.994 -14.915 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.038 20.680 -12.677 1.00 0.00 C ATOM 82 CZ TYR A 5 36.924 20.245 -13.636 1.00 0.00 C ATOM 83 OH TYR A 5 38.251 20.097 -13.328 1.00 0.00 O ATOM 0 H TYR A 5 32.697 20.274 -17.370 1.00 0.00 H new ATOM 0 HA TYR A 5 31.386 22.295 -15.584 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.451 21.707 -13.826 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.202 20.142 -14.573 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.809 19.970 -16.245 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.006 21.130 -12.223 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.173 19.642 -15.665 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.384 20.888 -11.675 1.00 0.00 H new ATOM 0 HH TYR A 5 38.394 20.315 -12.383 1.00 0.00 H new ATOM 93 N THR A 6 32.840 24.030 -16.465 1.00 0.00 N ATOM 94 CA THR A 6 33.485 25.151 -17.176 1.00 0.00 C ATOM 95 C THR A 6 34.238 25.987 -16.107 1.00 0.00 C ATOM 96 O THR A 6 33.692 26.284 -15.034 1.00 0.00 O ATOM 97 CB THR A 6 32.389 25.945 -17.947 1.00 0.00 C ATOM 98 OG1 THR A 6 31.441 25.080 -18.571 1.00 0.00 O ATOM 99 CG2 THR A 6 32.950 26.793 -19.087 1.00 0.00 C ATOM 0 H THR A 6 32.045 24.315 -15.893 1.00 0.00 H new ATOM 0 HA THR A 6 34.211 24.831 -17.924 1.00 0.00 H new ATOM 0 HB THR A 6 31.935 26.571 -17.179 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.770 25.616 -19.042 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.135 27.320 -19.583 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.660 27.517 -18.687 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.456 26.148 -19.806 1.00 0.00 H new ATOM 107 N ILE A 7 35.480 26.371 -16.453 1.00 0.00 N ATOM 108 CA ILE A 7 36.443 26.943 -15.480 1.00 0.00 C ATOM 109 C ILE A 7 36.950 28.221 -16.272 1.00 0.00 C ATOM 110 O ILE A 7 37.828 27.977 -17.111 1.00 0.00 O ATOM 111 CB ILE A 7 37.509 25.870 -14.965 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.943 24.577 -14.241 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.518 26.509 -13.969 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.441 23.438 -15.119 1.00 0.00 C ATOM 0 H ILE A 7 35.846 26.297 -17.402 1.00 0.00 H new ATOM 0 HA ILE A 7 36.049 27.237 -14.507 1.00 0.00 H new ATOM 0 HB ILE A 7 37.963 25.547 -15.902 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.728 24.183 -13.596 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.124 24.887 -13.592 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.230 25.753 -13.637 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.053 27.320 -14.463 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.979 26.903 -13.107 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.085 22.623 -14.489 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.625 23.795 -15.747 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.254 23.080 -15.750 1.00 0.00 H new HETATM 126 N DPR A 8 36.497 29.524 -16.097 1.00 0.00 N HETATM 127 CA DPR A 8 37.173 30.691 -16.720 1.00 0.00 C HETATM 128 CB DPR A 8 36.904 31.804 -15.690 1.00 0.00 C HETATM 129 CG DPR A 8 35.560 31.487 -15.029 1.00 0.00 C HETATM 130 CD DPR A 8 35.457 29.967 -15.122 1.00 0.00 C HETATM 131 C DPR A 8 36.650 30.964 -18.162 1.00 0.00 C HETATM 132 O DPR A 8 35.536 31.479 -18.331 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.533 31.827 -13.994 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.735 31.976 -15.546 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.463 29.666 -15.453 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.620 29.508 -14.147 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.700 31.842 -14.946 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.875 32.780 -16.175 1.00 0.00 H new HETATM 0 HA DPR A 8 38.241 30.567 -16.900 1.00 0.00 H new ATOM 140 N SER A 9 37.462 30.591 -19.166 1.00 0.00 N ATOM 141 CA SER A 9 37.042 30.572 -20.597 1.00 0.00 C ATOM 142 C SER A 9 37.076 29.151 -21.244 1.00 0.00 C ATOM 143 O SER A 9 36.844 29.044 -22.457 1.00 0.00 O ATOM 144 CB SER A 9 37.955 31.563 -21.346 1.00 0.00 C ATOM 145 OG SER A 9 37.762 32.890 -20.869 1.00 0.00 O ATOM 0 H SER A 9 38.427 30.293 -19.020 1.00 0.00 H new ATOM 0 HA SER A 9 35.996 30.869 -20.666 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.998 31.273 -21.216 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.744 31.522 -22.415 1.00 0.00 H new ATOM 0 HG SER A 9 38.352 33.502 -21.357 1.00 0.00 H new ATOM 151 N TYR A 10 37.328 28.074 -20.456 1.00 0.00 N ATOM 152 CA TYR A 10 37.621 26.721 -20.981 1.00 0.00 C ATOM 153 C TYR A 10 36.515 25.758 -20.496 1.00 0.00 C ATOM 154 O TYR A 10 36.263 25.694 -19.284 1.00 0.00 O ATOM 155 CB TYR A 10 39.024 26.303 -20.443 1.00 0.00 C ATOM 156 CG TYR A 10 39.803 25.360 -21.378 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.644 23.983 -21.288 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.684 25.882 -22.321 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.353 23.144 -22.126 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.390 25.037 -23.154 1.00 0.00 C ATOM 161 CZ TYR A 10 41.225 23.670 -23.057 1.00 0.00 C ATOM 162 OH TYR A 10 41.927 22.835 -23.887 1.00 0.00 O ATOM 0 H TYR A 10 37.333 28.123 -19.437 1.00 0.00 H new ATOM 0 HA TYR A 10 37.636 26.697 -22.071 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.618 27.201 -20.274 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.900 25.816 -19.476 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.963 23.567 -20.560 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.816 26.951 -22.401 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.224 22.074 -22.052 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.073 25.447 -23.883 1.00 0.00 H new ATOM 0 HH TYR A 10 42.495 23.367 -24.483 1.00 0.00 H new ATOM 172 N THR A 11 35.886 25.002 -21.426 1.00 0.00 N ATOM 173 CA THR A 11 34.829 24.015 -21.101 1.00 0.00 C ATOM 174 C THR A 11 35.562 22.652 -21.036 1.00 0.00 C ATOM 175 O THR A 11 36.105 22.184 -22.046 1.00 0.00 O ATOM 176 CB THR A 11 33.701 24.061 -22.175 1.00 0.00 C ATOM 177 OG1 THR A 11 33.358 25.403 -22.510 1.00 0.00 O ATOM 178 CG2 THR A 11 32.379 23.390 -21.757 1.00 0.00 C ATOM 0 H THR A 11 36.097 25.059 -22.422 1.00 0.00 H new ATOM 0 HA THR A 11 34.325 24.216 -20.156 1.00 0.00 H new ATOM 0 HB THR A 11 34.133 23.512 -23.011 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.649 25.400 -23.187 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.656 23.473 -22.569 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.559 22.338 -21.537 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.985 23.884 -20.869 1.00 0.00 H new ATOM 186 N PHE A 12 35.551 22.073 -19.829 1.00 0.00 N ATOM 187 CA PHE A 12 36.179 20.748 -19.563 1.00 0.00 C ATOM 188 C PHE A 12 34.999 19.752 -19.465 1.00 0.00 C ATOM 189 O PHE A 12 34.168 19.894 -18.560 1.00 0.00 O ATOM 190 CB PHE A 12 37.024 20.776 -18.269 1.00 0.00 C ATOM 191 CG PHE A 12 38.337 21.591 -18.308 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.327 22.943 -17.984 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.555 20.974 -18.574 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.509 23.648 -17.884 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.734 21.690 -18.487 1.00 0.00 C ATOM 196 CZ PHE A 12 40.712 23.023 -18.132 1.00 0.00 C ATOM 0 H PHE A 12 35.115 22.494 -19.009 1.00 0.00 H new ATOM 0 HA PHE A 12 36.875 20.460 -20.351 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.402 21.173 -17.466 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.271 19.748 -18.003 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.387 23.445 -17.809 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.580 19.930 -18.850 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.491 24.693 -17.611 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.675 21.204 -18.698 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.636 23.576 -18.049 1.00 0.00 H new ATOM 206 N ARG A 13 34.902 18.784 -20.405 1.00 0.00 N ATOM 207 CA ARG A 13 33.700 17.902 -20.536 1.00 0.00 C ATOM 208 C ARG A 13 34.213 16.432 -20.551 1.00 0.00 C ATOM 209 O ARG A 13 34.990 16.088 -21.450 1.00 0.00 O ATOM 210 CB ARG A 13 32.781 18.191 -21.769 1.00 0.00 C ATOM 211 CG ARG A 13 32.377 19.627 -22.201 1.00 0.00 C ATOM 212 CD ARG A 13 31.430 19.667 -23.421 1.00 0.00 C ATOM 213 NE ARG A 13 31.164 21.056 -23.867 1.00 0.00 N ATOM 214 CZ ARG A 13 30.573 21.428 -25.032 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.123 20.604 -25.990 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.427 22.723 -25.240 1.00 0.00 N ATOM 0 H ARG A 13 35.635 18.587 -21.086 1.00 0.00 H new ATOM 0 HA ARG A 13 33.048 18.105 -19.687 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.266 17.733 -22.631 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.853 17.646 -21.598 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.894 20.127 -21.361 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.279 20.194 -22.434 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.870 19.100 -24.241 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.488 19.181 -23.166 1.00 0.00 H new ATOM 0 HE ARG A 13 31.453 21.805 -23.238 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.211 19.594 -25.877 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.692 20.987 -26.831 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.752 23.392 -24.542 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.989 23.055 -26.099 1.00 0.00 H new ATOM 230 N GLY A 14 33.781 15.600 -19.572 1.00 0.00 N ATOM 231 CA GLY A 14 34.261 14.200 -19.419 1.00 0.00 C ATOM 232 C GLY A 14 33.399 13.243 -18.501 1.00 0.00 C ATOM 233 O GLY A 14 32.504 13.803 -17.854 1.00 0.00 O ATOM 0 H GLY A 14 33.095 15.876 -18.870 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.323 13.753 -20.411 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.275 14.231 -19.019 1.00 0.00 H new ATOM 237 N PRO A 15 33.576 11.865 -18.371 1.00 0.00 N ATOM 238 CA PRO A 15 32.652 11.003 -17.574 1.00 0.00 C ATOM 239 C PRO A 15 32.918 11.031 -16.029 1.00 0.00 C ATOM 240 O PRO A 15 34.007 11.419 -15.590 1.00 0.00 O ATOM 241 CB PRO A 15 32.819 9.626 -18.246 1.00 0.00 C ATOM 242 CG PRO A 15 34.261 9.579 -18.724 1.00 0.00 C ATOM 243 CD PRO A 15 34.536 11.021 -19.143 1.00 0.00 C ATOM 0 HA PRO A 15 31.618 11.347 -17.592 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.612 8.819 -17.543 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.126 9.509 -19.079 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.937 9.253 -17.933 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.387 8.887 -19.556 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.566 11.301 -18.923 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.393 11.149 -20.216 1.00 0.00 H new ATOM 251 N GLY A 16 31.893 10.614 -15.248 1.00 0.00 N ATOM 252 CA GLY A 16 31.942 10.538 -13.764 1.00 0.00 C ATOM 253 C GLY A 16 31.704 11.916 -13.126 1.00 0.00 C ATOM 254 O GLY A 16 32.677 12.668 -13.023 1.00 0.00 O ATOM 0 H GLY A 16 30.997 10.317 -15.634 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.188 9.835 -13.409 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.911 10.152 -13.449 1.00 0.00 H new ATOM 258 N CYS A 17 30.445 12.221 -12.738 1.00 0.00 N ATOM 259 CA CYS A 17 30.021 13.599 -12.366 1.00 0.00 C ATOM 260 C CYS A 17 29.890 13.845 -10.806 1.00 0.00 C ATOM 261 O CYS A 17 28.776 13.637 -10.305 1.00 0.00 O ATOM 262 CB CYS A 17 28.830 13.989 -13.243 1.00 0.00 C ATOM 263 SG CYS A 17 27.236 13.383 -12.690 1.00 0.00 S ATOM 0 H CYS A 17 29.698 11.530 -12.673 1.00 0.00 H new ATOM 0 HA CYS A 17 30.817 14.310 -12.588 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.785 15.076 -13.303 1.00 0.00 H new ATOM 0 HB3 CYS A 17 29.009 13.621 -14.253 1.00 0.00 H new ATOM 268 N PRO A 18 30.922 14.334 -10.010 1.00 0.00 N ATOM 269 CA PRO A 18 30.737 14.751 -8.587 1.00 0.00 C ATOM 270 C PRO A 18 30.223 16.232 -8.417 1.00 0.00 C ATOM 271 O PRO A 18 30.044 16.950 -9.408 1.00 0.00 O ATOM 272 CB PRO A 18 32.158 14.446 -8.042 1.00 0.00 C ATOM 273 CG PRO A 18 33.146 14.774 -9.161 1.00 0.00 C ATOM 274 CD PRO A 18 32.358 14.407 -10.408 1.00 0.00 C ATOM 0 HA PRO A 18 29.946 14.237 -8.040 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.367 15.044 -7.155 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.242 13.400 -7.748 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.432 15.826 -9.156 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.065 14.194 -9.075 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.504 15.152 -11.190 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.696 13.452 -10.811 1.00 0.00 H new ATOM 282 N THR A 19 30.034 16.672 -7.145 1.00 0.00 N ATOM 283 CA THR A 19 29.807 18.099 -6.752 1.00 0.00 C ATOM 284 C THR A 19 31.085 18.959 -6.980 1.00 0.00 C ATOM 285 O THR A 19 32.195 18.432 -6.822 1.00 0.00 O ATOM 286 CB THR A 19 29.432 18.203 -5.240 1.00 0.00 C ATOM 287 OG1 THR A 19 30.251 17.371 -4.425 1.00 0.00 O ATOM 288 CG2 THR A 19 27.969 17.968 -4.902 1.00 0.00 C ATOM 0 H THR A 19 30.034 16.038 -6.346 1.00 0.00 H new ATOM 0 HA THR A 19 28.993 18.471 -7.374 1.00 0.00 H new ATOM 0 HB THR A 19 29.624 19.252 -5.014 1.00 0.00 H new ATOM 0 HG1 THR A 19 29.984 17.468 -3.487 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.824 18.065 -3.826 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.353 18.704 -5.419 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.679 16.966 -5.218 1.00 0.00 H new ATOM 296 N VAL A 20 30.921 20.272 -7.313 1.00 0.00 N ATOM 297 CA VAL A 20 32.087 21.179 -7.570 1.00 0.00 C ATOM 298 C VAL A 20 31.848 22.625 -6.995 1.00 0.00 C ATOM 299 O VAL A 20 30.714 23.108 -6.937 1.00 0.00 O ATOM 300 CB VAL A 20 32.629 21.173 -9.075 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.268 19.829 -9.520 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.655 21.684 -10.173 1.00 0.00 C ATOM 0 H VAL A 20 30.011 20.723 -7.409 1.00 0.00 H new ATOM 0 HA VAL A 20 32.912 20.746 -7.005 1.00 0.00 H new ATOM 0 HB VAL A 20 33.413 21.927 -9.001 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.609 19.912 -10.552 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.116 19.598 -8.875 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.528 19.032 -9.445 1.00 0.00 H new ATOM 0 HG21 VAL A 20 32.143 21.629 -11.146 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.758 21.065 -10.181 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.380 22.718 -9.963 1.00 0.00 H new ATOM 312 N LYS A 21 32.971 23.295 -6.632 1.00 0.00 N ATOM 313 CA LYS A 21 33.120 24.736 -6.255 1.00 0.00 C ATOM 314 C LYS A 21 31.939 25.758 -6.514 1.00 0.00 C ATOM 315 O LYS A 21 31.372 25.573 -7.597 1.00 0.00 O ATOM 316 CB LYS A 21 34.380 25.362 -6.975 1.00 0.00 C ATOM 317 CG LYS A 21 35.798 24.710 -7.004 1.00 0.00 C ATOM 318 CD LYS A 21 36.525 24.604 -5.651 1.00 0.00 C ATOM 319 CE LYS A 21 37.930 23.993 -5.738 1.00 0.00 C ATOM 320 NZ LYS A 21 38.533 23.927 -4.398 1.00 0.00 N ATOM 0 H LYS A 21 33.868 22.811 -6.590 1.00 0.00 H new ATOM 0 HA LYS A 21 33.180 24.638 -5.171 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.092 25.505 -8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.513 26.354 -6.542 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.706 23.708 -7.423 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.425 25.284 -7.686 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.600 25.599 -5.213 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.921 24.002 -4.973 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.875 22.994 -6.171 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.556 24.593 -6.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.484 23.512 -4.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.601 24.886 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.941 23.337 -3.780 1.00 0.00 H new ATOM 334 N PRO A 22 31.596 26.850 -5.717 1.00 0.00 N ATOM 335 CA PRO A 22 30.641 27.904 -6.162 1.00 0.00 C ATOM 336 C PRO A 22 31.355 28.858 -7.175 1.00 0.00 C ATOM 337 O PRO A 22 32.361 29.474 -6.804 1.00 0.00 O ATOM 338 CB PRO A 22 30.215 28.565 -4.841 1.00 0.00 C ATOM 339 CG PRO A 22 31.369 28.376 -3.854 1.00 0.00 C ATOM 340 CD PRO A 22 32.024 27.074 -4.305 1.00 0.00 C ATOM 0 HA PRO A 22 29.766 27.549 -6.706 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.004 29.624 -4.990 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.302 28.109 -4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.069 29.210 -3.893 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.010 28.308 -2.827 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.110 27.142 -4.235 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.715 26.244 -3.670 1.00 0.00 H new HETATM 348 N DAL A 23 30.859 28.911 -8.430 1.00 0.00 N HETATM 349 CA DAL A 23 31.580 29.550 -9.577 1.00 0.00 C HETATM 350 CB DAL A 23 30.920 30.917 -9.855 1.00 0.00 C HETATM 351 C DAL A 23 31.665 28.588 -10.813 1.00 0.00 C HETATM 352 O DAL A 23 31.189 28.897 -11.915 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.870 30.770 -10.107 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.996 31.545 -8.967 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.428 31.404 -10.688 1.00 0.00 H new HETATM 0 HA DAL A 23 32.625 29.738 -9.330 1.00 0.00 H new ATOM 358 N VAL A 24 32.271 27.383 -10.604 1.00 0.00 N ATOM 359 CA VAL A 24 32.370 26.275 -11.612 1.00 0.00 C ATOM 360 C VAL A 24 30.953 25.603 -11.546 1.00 0.00 C ATOM 361 O VAL A 24 30.633 24.971 -10.532 1.00 0.00 O ATOM 362 CB VAL A 24 33.569 25.280 -11.317 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.689 24.084 -12.314 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.990 25.914 -11.198 1.00 0.00 C ATOM 0 H VAL A 24 32.713 27.147 -9.716 1.00 0.00 H new ATOM 0 HA VAL A 24 32.607 26.629 -12.615 1.00 0.00 H new ATOM 0 HB VAL A 24 33.264 24.927 -10.332 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.536 23.459 -12.032 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.775 23.491 -12.283 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.840 24.466 -13.324 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.722 25.132 -10.996 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.244 26.416 -12.132 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.998 26.638 -10.383 1.00 0.00 H new ATOM 374 N THR A 25 30.132 25.821 -12.592 1.00 0.00 N ATOM 375 CA THR A 25 28.722 25.400 -12.641 1.00 0.00 C ATOM 376 C THR A 25 28.667 24.299 -13.739 1.00 0.00 C ATOM 377 O THR A 25 28.588 24.534 -14.952 1.00 0.00 O ATOM 378 CB THR A 25 27.753 26.560 -12.959 1.00 0.00 C ATOM 379 OG1 THR A 25 28.154 27.225 -14.150 1.00 0.00 O ATOM 380 CG2 THR A 25 27.484 27.613 -11.864 1.00 0.00 C ATOM 0 H THR A 25 30.437 26.302 -13.438 1.00 0.00 H new ATOM 0 HA THR A 25 28.395 25.035 -11.667 1.00 0.00 H new ATOM 0 HB THR A 25 26.799 26.042 -13.060 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.553 26.577 -14.768 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.785 28.359 -12.241 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.057 27.126 -10.987 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.420 28.099 -11.589 1.00 0.00 H new ATOM 388 N ILE A 26 28.635 23.086 -13.199 1.00 0.00 N ATOM 389 CA ILE A 26 28.612 21.781 -13.906 1.00 0.00 C ATOM 390 C ILE A 26 27.260 21.491 -14.644 1.00 0.00 C ATOM 391 O ILE A 26 26.217 22.038 -14.263 1.00 0.00 O ATOM 392 CB ILE A 26 29.054 20.722 -12.794 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.734 19.427 -13.370 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.985 20.317 -11.704 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.899 18.890 -12.500 1.00 0.00 C ATOM 0 H ILE A 26 28.623 22.964 -12.186 1.00 0.00 H new ATOM 0 HA ILE A 26 29.299 21.743 -14.751 1.00 0.00 H new ATOM 0 HB ILE A 26 29.797 21.317 -12.263 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.980 18.647 -13.472 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.109 19.640 -14.371 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.423 19.593 -11.017 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.677 21.203 -11.150 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.117 19.875 -12.193 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.317 17.996 -12.963 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.674 19.652 -12.419 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.527 18.644 -11.506 1.00 0.00 H new ATOM 407 N ARG A 27 27.312 20.598 -15.652 1.00 0.00 N ATOM 408 CA ARG A 27 26.111 19.998 -16.283 1.00 0.00 C ATOM 409 C ARG A 27 26.488 18.512 -16.407 1.00 0.00 C ATOM 410 O ARG A 27 27.254 18.078 -17.268 1.00 0.00 O ATOM 411 CB ARG A 27 25.756 20.657 -17.616 1.00 0.00 C ATOM 412 CG ARG A 27 24.528 20.172 -18.399 1.00 0.00 C ATOM 413 CD ARG A 27 24.205 20.903 -19.716 1.00 0.00 C ATOM 414 NE ARG A 27 23.493 22.197 -19.515 1.00 0.00 N ATOM 415 CZ ARG A 27 23.386 23.205 -20.418 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.903 23.217 -21.655 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.709 24.275 -20.043 1.00 0.00 N ATOM 0 H ARG A 27 28.189 20.269 -16.056 1.00 0.00 H new ATOM 0 HA ARG A 27 25.201 20.142 -15.700 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.623 21.722 -17.428 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.621 20.555 -18.271 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.665 19.114 -18.624 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.658 20.249 -17.747 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.133 21.087 -20.258 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.594 20.254 -20.343 1.00 0.00 H new ATOM 0 HE ARG A 27 23.042 22.339 -18.611 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.435 22.415 -21.993 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.765 24.028 -22.258 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.295 24.316 -19.112 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.600 25.060 -20.685 1.00 0.00 H new ATOM 431 N CYS A 28 25.837 17.782 -15.521 1.00 0.00 N ATOM 432 CA CYS A 28 25.829 16.304 -15.524 1.00 0.00 C ATOM 433 C CYS A 28 24.550 15.884 -16.277 1.00 0.00 C ATOM 434 O CYS A 28 23.434 16.117 -15.796 1.00 0.00 O ATOM 435 CB CYS A 28 25.919 15.775 -14.092 1.00 0.00 C ATOM 436 SG CYS A 28 25.960 13.972 -14.108 1.00 0.00 S ATOM 0 H CYS A 28 25.288 18.189 -14.764 1.00 0.00 H new ATOM 0 HA CYS A 28 26.692 15.873 -16.032 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.814 16.164 -13.607 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.065 16.123 -13.512 1.00 0.00 H new ATOM 441 N GLU A 29 24.762 15.339 -17.491 1.00 0.00 N ATOM 442 CA GLU A 29 23.689 15.096 -18.498 1.00 0.00 C ATOM 443 C GLU A 29 22.953 13.782 -18.181 1.00 0.00 C ATOM 444 O GLU A 29 21.710 13.812 -18.050 1.00 0.00 O ATOM 445 CB GLU A 29 24.248 15.057 -19.955 1.00 0.00 C ATOM 446 CG GLU A 29 24.711 16.384 -20.608 1.00 0.00 C ATOM 447 CD GLU A 29 23.580 17.298 -21.081 1.00 0.00 C ATOM 448 OE1 GLU A 29 22.791 17.768 -20.233 1.00 0.00 O ATOM 449 OE2 GLU A 29 23.480 17.548 -22.302 1.00 0.00 O ATOM 450 OXT GLU A 29 23.612 12.725 -18.063 1.00 0.00 O ATOM 0 H GLU A 29 25.686 15.050 -17.811 1.00 0.00 H new ATOM 0 HA GLU A 29 22.990 15.930 -18.437 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.094 14.370 -19.967 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.477 14.625 -20.594 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.324 16.930 -19.891 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.349 16.149 -21.460 1.00 0.00 H new TER 457 GLU A 29