USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 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 Set 1.1: A 18 SER OG : rot 180:sc= -0.876 USER MOD Set 1.2: A 22 ASN : amide:sc= 0 X(o=-0.88,f=-0.89) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0661 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00467 USER MOD Single : A 16 THR OG1 : rot -80:sc= -0.368 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.616 K(o=-0.62,f=-0.06) USER MOD Single : A 28 TYR OH : rot 30:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -111:sc= -0.0427 (180deg=-0.118) USER MOD Single : A 34 THR OG1 : rot 140:sc= -1.36 USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0118 (180deg=-0.142) USER MOD Single : A 39 MET CE :methyl -113:sc= -7.77! (180deg=-11.8!) USER MOD Single : A 45 HIS : no HE2:sc= -2.39 K(o=-2.4,f=-0.95) USER MOD Single : A 46 ASN : amide:sc= -0.155 X(o=-0.16,f=-0.14) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.014 11.889 0.376 1.00 0.00 N ATOM 21 CA LYS A 2 0.382 11.522 -1.021 1.00 0.00 C ATOM 22 C LYS A 2 1.164 10.200 -1.014 1.00 0.00 C ATOM 23 O LYS A 2 1.869 9.910 -0.062 1.00 0.00 O ATOM 24 CB LYS A 2 1.280 12.609 -1.632 1.00 0.00 C ATOM 25 CG LYS A 2 0.728 14.013 -1.354 1.00 0.00 C ATOM 26 CD LYS A 2 0.997 14.948 -2.539 1.00 0.00 C ATOM 27 CE LYS A 2 2.496 15.256 -2.649 1.00 0.00 C ATOM 28 NZ LYS A 2 2.713 16.675 -3.053 1.00 0.00 N ATOM 0 HA LYS A 2 -0.528 11.421 -1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.286 12.524 -1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.360 12.454 -2.708 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.344 13.956 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.189 14.418 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.646 14.486 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.437 15.875 -2.413 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.983 15.066 -1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.957 14.590 -3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.733 16.864 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.266 16.845 -3.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.291 17.307 -2.343 1.00 0.00 H new ATOM 42 N LEU A 3 1.051 9.417 -2.066 1.00 0.00 N ATOM 43 CA LEU A 3 1.776 8.106 -2.178 1.00 0.00 C ATOM 44 C LEU A 3 3.269 8.313 -1.878 1.00 0.00 C ATOM 45 O LEU A 3 3.856 7.545 -1.138 1.00 0.00 O ATOM 46 CB LEU A 3 1.655 7.561 -3.608 1.00 0.00 C ATOM 47 CG LEU A 3 1.303 6.069 -3.631 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.510 5.538 -5.051 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.203 5.264 -2.686 1.00 0.00 C ATOM 0 H LEU A 3 0.469 9.640 -2.874 1.00 0.00 H new ATOM 0 HA LEU A 3 1.336 7.406 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.890 8.121 -4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.595 7.719 -4.136 1.00 0.00 H new ATOM 0 HG LEU A 3 0.268 5.959 -3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.263 4.477 -5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.864 6.081 -5.740 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.551 5.677 -5.343 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.925 4.211 -2.728 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.244 5.377 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.081 5.631 -1.667 1.00 0.00 H new ATOM 61 N ASP A 4 3.847 9.348 -2.454 1.00 0.00 N ATOM 62 CA ASP A 4 5.291 9.696 -2.262 1.00 0.00 C ATOM 63 C ASP A 4 5.592 9.903 -0.769 1.00 0.00 C ATOM 64 O ASP A 4 6.633 9.492 -0.288 1.00 0.00 O ATOM 65 CB ASP A 4 5.596 10.985 -3.043 1.00 0.00 C ATOM 66 CG ASP A 4 7.072 11.106 -3.451 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.623 10.155 -3.986 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.634 12.168 -3.226 1.00 0.00 O ATOM 0 H ASP A 4 3.351 9.989 -3.074 1.00 0.00 H new ATOM 0 HA ASP A 4 5.917 8.883 -2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.974 11.017 -3.938 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.322 11.846 -2.433 1.00 0.00 H new ATOM 73 N GLU A 5 4.685 10.533 -0.051 1.00 0.00 N ATOM 74 CA GLU A 5 4.839 10.803 1.409 1.00 0.00 C ATOM 75 C GLU A 5 4.720 9.506 2.219 1.00 0.00 C ATOM 76 O GLU A 5 5.524 9.257 3.095 1.00 0.00 O ATOM 77 CB GLU A 5 3.808 11.873 1.779 1.00 0.00 C ATOM 78 CG GLU A 5 2.608 11.397 2.603 1.00 0.00 C ATOM 79 CD GLU A 5 1.841 12.617 3.131 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.342 13.388 2.322 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.756 12.770 4.336 1.00 0.00 O ATOM 0 H GLU A 5 3.810 10.883 -0.441 1.00 0.00 H new ATOM 0 HA GLU A 5 5.831 11.184 1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.316 12.660 2.336 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.435 12.323 0.859 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.953 10.779 1.989 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.945 10.777 3.434 1.00 0.00 H new ATOM 88 N ILE A 6 3.734 8.697 1.917 1.00 0.00 N ATOM 89 CA ILE A 6 3.494 7.390 2.608 1.00 0.00 C ATOM 90 C ILE A 6 4.735 6.488 2.447 1.00 0.00 C ATOM 91 O ILE A 6 5.018 5.675 3.311 1.00 0.00 O ATOM 92 CB ILE A 6 2.242 6.757 1.978 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.049 7.672 2.279 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.968 5.354 2.534 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.252 7.083 1.737 1.00 0.00 C ATOM 0 H ILE A 6 3.054 8.900 1.184 1.00 0.00 H new ATOM 0 HA ILE A 6 3.329 7.526 3.677 1.00 0.00 H new ATOM 0 HB ILE A 6 2.400 6.653 0.905 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.963 7.819 3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.219 8.653 1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.075 4.944 2.062 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.819 4.707 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.814 5.413 3.611 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.079 7.755 1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.173 6.960 0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.433 6.113 2.201 1.00 0.00 H new ATOM 107 N ALA A 7 5.462 6.642 1.358 1.00 0.00 N ATOM 108 CA ALA A 7 6.689 5.832 1.094 1.00 0.00 C ATOM 109 C ALA A 7 7.828 6.364 1.971 1.00 0.00 C ATOM 110 O ALA A 7 8.459 5.591 2.665 1.00 0.00 O ATOM 111 CB ALA A 7 7.078 5.946 -0.381 1.00 0.00 C ATOM 0 H ALA A 7 5.243 7.317 0.625 1.00 0.00 H new ATOM 0 HA ALA A 7 6.498 4.785 1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.973 5.353 -0.568 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.262 5.576 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.276 6.990 -0.625 1.00 0.00 H new ATOM 117 N ARG A 8 8.073 7.658 1.938 1.00 0.00 N ATOM 118 CA ARG A 8 9.162 8.285 2.759 1.00 0.00 C ATOM 119 C ARG A 8 8.851 8.164 4.262 1.00 0.00 C ATOM 120 O ARG A 8 9.757 8.023 5.065 1.00 0.00 O ATOM 121 CB ARG A 8 9.368 9.752 2.346 1.00 0.00 C ATOM 122 CG ARG A 8 8.122 10.604 2.610 1.00 0.00 C ATOM 123 CD ARG A 8 8.316 12.014 2.045 1.00 0.00 C ATOM 124 NE ARG A 8 9.047 12.864 3.032 1.00 0.00 N ATOM 125 CZ ARG A 8 10.355 12.918 3.026 1.00 0.00 C ATOM 126 NH1 ARG A 8 10.973 13.562 2.070 1.00 0.00 N ATOM 127 NH2 ARG A 8 11.033 12.327 3.976 1.00 0.00 N ATOM 0 H ARG A 8 7.551 8.319 1.363 1.00 0.00 H new ATOM 0 HA ARG A 8 10.092 7.749 2.571 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.214 10.167 2.894 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.621 9.798 1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.250 10.138 2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.929 10.657 3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.874 11.966 1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.348 12.459 1.816 1.00 0.00 H new ATOM 0 HE ARG A 8 8.522 13.408 3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.436 14.019 1.333 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.992 13.607 2.061 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.542 11.827 4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.052 12.366 3.975 1.00 0.00 H new ATOM 141 N LEU A 9 7.587 8.212 4.632 1.00 0.00 N ATOM 142 CA LEU A 9 7.142 8.101 6.052 1.00 0.00 C ATOM 143 C LEU A 9 7.264 6.641 6.505 1.00 0.00 C ATOM 144 O LEU A 9 7.743 6.381 7.593 1.00 0.00 O ATOM 145 CB LEU A 9 5.675 8.543 6.149 1.00 0.00 C ATOM 146 CG LEU A 9 5.573 10.006 6.589 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.113 10.464 6.517 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.089 10.148 8.025 1.00 0.00 C ATOM 0 H LEU A 9 6.818 8.329 3.972 1.00 0.00 H new ATOM 0 HA LEU A 9 7.762 8.733 6.688 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.188 8.415 5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.146 7.908 6.859 1.00 0.00 H new ATOM 0 HG LEU A 9 6.177 10.626 5.927 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.043 11.506 6.831 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.752 10.368 5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.504 9.845 7.176 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.016 11.190 8.337 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.489 9.527 8.690 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.130 9.828 8.071 1.00 0.00 H new ATOM 160 N ALA A 10 6.839 5.709 5.677 1.00 0.00 N ATOM 161 CA ALA A 10 6.913 4.252 6.013 1.00 0.00 C ATOM 162 C ALA A 10 8.366 3.767 5.911 1.00 0.00 C ATOM 163 O ALA A 10 8.842 3.052 6.774 1.00 0.00 O ATOM 164 CB ALA A 10 6.055 3.449 5.034 1.00 0.00 C ATOM 0 H ALA A 10 6.435 5.907 4.762 1.00 0.00 H new ATOM 0 HA ALA A 10 6.546 4.108 7.029 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.113 2.390 5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.019 3.781 5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.421 3.603 4.019 1.00 0.00 H new ATOM 170 N GLY A 11 9.049 4.165 4.859 1.00 0.00 N ATOM 171 CA GLY A 11 10.472 3.781 4.622 1.00 0.00 C ATOM 172 C GLY A 11 10.664 2.949 3.348 1.00 0.00 C ATOM 173 O GLY A 11 11.437 2.007 3.363 1.00 0.00 O ATOM 0 H GLY A 11 8.658 4.763 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.080 4.683 4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.837 3.214 5.478 1.00 0.00 H new ATOM 177 N VAL A 12 9.990 3.287 2.274 1.00 0.00 N ATOM 178 CA VAL A 12 10.118 2.539 0.975 1.00 0.00 C ATOM 179 C VAL A 12 10.167 3.522 -0.214 1.00 0.00 C ATOM 180 O VAL A 12 10.692 4.614 -0.076 1.00 0.00 O ATOM 181 CB VAL A 12 8.999 1.486 0.814 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.896 0.589 2.041 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.611 2.095 0.586 1.00 0.00 C ATOM 0 H VAL A 12 9.338 4.071 2.240 1.00 0.00 H new ATOM 0 HA VAL A 12 11.060 1.991 0.988 1.00 0.00 H new ATOM 0 HB VAL A 12 9.288 0.917 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.099 -0.140 1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.841 0.067 2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.674 1.197 2.918 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.876 1.297 0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.346 2.724 1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.623 2.698 -0.322 1.00 0.00 H new ATOM 193 N SER A 13 9.633 3.159 -1.364 1.00 0.00 N ATOM 194 CA SER A 13 9.625 4.041 -2.570 1.00 0.00 C ATOM 195 C SER A 13 8.174 4.315 -2.994 1.00 0.00 C ATOM 196 O SER A 13 7.232 3.734 -2.474 1.00 0.00 O ATOM 197 CB SER A 13 10.398 3.369 -3.712 1.00 0.00 C ATOM 198 OG SER A 13 10.577 4.297 -4.776 1.00 0.00 O ATOM 0 H SER A 13 9.188 2.253 -1.514 1.00 0.00 H new ATOM 0 HA SER A 13 10.110 4.988 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.366 3.020 -3.353 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.855 2.493 -4.067 1.00 0.00 H new ATOM 0 HG SER A 13 11.072 3.868 -5.505 1.00 0.00 H new ATOM 204 N ARG A 14 8.025 5.209 -3.944 1.00 0.00 N ATOM 205 CA ARG A 14 6.700 5.626 -4.501 1.00 0.00 C ATOM 206 C ARG A 14 5.745 4.441 -4.716 1.00 0.00 C ATOM 207 O ARG A 14 4.618 4.490 -4.258 1.00 0.00 O ATOM 208 CB ARG A 14 6.930 6.357 -5.830 1.00 0.00 C ATOM 209 CG ARG A 14 6.017 7.579 -5.928 1.00 0.00 C ATOM 210 CD ARG A 14 4.570 7.122 -6.110 1.00 0.00 C ATOM 211 NE ARG A 14 3.692 8.310 -6.290 1.00 0.00 N ATOM 212 CZ ARG A 14 3.168 8.555 -7.462 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.210 7.786 -7.913 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.611 9.561 -8.172 1.00 0.00 N ATOM 0 H ARG A 14 8.813 5.690 -4.377 1.00 0.00 H new ATOM 0 HA ARG A 14 6.225 6.284 -3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.972 6.666 -5.907 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.735 5.681 -6.663 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.107 8.186 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.320 8.206 -6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.492 6.464 -6.976 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.248 6.547 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 14 3.500 8.930 -5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.878 7.002 -7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.796 7.970 -8.827 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.362 10.149 -7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.206 9.757 -9.087 1.00 0.00 H new ATOM 228 N THR A 15 6.167 3.400 -5.397 1.00 0.00 N ATOM 229 CA THR A 15 5.271 2.225 -5.637 1.00 0.00 C ATOM 230 C THR A 15 5.378 1.161 -4.547 1.00 0.00 C ATOM 231 O THR A 15 4.387 0.519 -4.266 1.00 0.00 O ATOM 232 CB THR A 15 5.526 1.525 -6.973 1.00 0.00 C ATOM 233 OG1 THR A 15 6.518 2.179 -7.756 1.00 0.00 O ATOM 234 CG2 THR A 15 4.209 1.429 -7.739 1.00 0.00 C ATOM 0 H THR A 15 7.101 3.315 -5.799 1.00 0.00 H new ATOM 0 HA THR A 15 4.274 2.666 -5.638 1.00 0.00 H new ATOM 0 HB THR A 15 5.914 0.528 -6.765 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.644 1.692 -8.597 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.379 0.931 -8.694 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.489 0.856 -7.154 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.818 2.431 -7.917 1.00 0.00 H new ATOM 242 N THR A 16 6.529 0.970 -3.950 1.00 0.00 N ATOM 243 CA THR A 16 6.690 -0.059 -2.875 1.00 0.00 C ATOM 244 C THR A 16 5.661 0.205 -1.784 1.00 0.00 C ATOM 245 O THR A 16 5.033 -0.714 -1.299 1.00 0.00 O ATOM 246 CB THR A 16 8.078 -0.072 -2.233 1.00 0.00 C ATOM 247 OG1 THR A 16 8.964 0.860 -2.848 1.00 0.00 O ATOM 248 CG2 THR A 16 8.661 -1.487 -2.286 1.00 0.00 C ATOM 0 H THR A 16 7.378 1.493 -4.166 1.00 0.00 H new ATOM 0 HA THR A 16 6.549 -1.029 -3.351 1.00 0.00 H new ATOM 0 HB THR A 16 7.967 0.235 -1.193 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.318 0.476 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.650 -1.491 -1.827 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.007 -2.170 -1.744 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.742 -1.809 -3.324 1.00 0.00 H new ATOM 256 N ALA A 17 5.501 1.453 -1.430 1.00 0.00 N ATOM 257 CA ALA A 17 4.511 1.839 -0.384 1.00 0.00 C ATOM 258 C ALA A 17 3.132 1.492 -0.957 1.00 0.00 C ATOM 259 O ALA A 17 2.304 0.932 -0.264 1.00 0.00 O ATOM 260 CB ALA A 17 4.656 3.331 -0.076 1.00 0.00 C ATOM 0 H ALA A 17 6.024 2.233 -1.829 1.00 0.00 H new ATOM 0 HA ALA A 17 4.663 1.311 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.933 3.617 0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.665 3.532 0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.473 3.909 -0.982 1.00 0.00 H new ATOM 266 N SER A 18 2.931 1.814 -2.219 1.00 0.00 N ATOM 267 CA SER A 18 1.666 1.543 -2.971 1.00 0.00 C ATOM 268 C SER A 18 1.271 0.064 -2.854 1.00 0.00 C ATOM 269 O SER A 18 0.092 -0.238 -2.875 1.00 0.00 O ATOM 270 CB SER A 18 1.896 1.868 -4.448 1.00 0.00 C ATOM 271 OG SER A 18 0.674 2.302 -5.026 1.00 0.00 O ATOM 0 H SER A 18 3.640 2.281 -2.785 1.00 0.00 H new ATOM 0 HA SER A 18 0.869 2.158 -2.553 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.655 2.644 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.268 0.988 -4.973 1.00 0.00 H new ATOM 0 HG SER A 18 0.816 2.513 -5.972 1.00 0.00 H new ATOM 277 N TYR A 19 2.233 -0.829 -2.724 1.00 0.00 N ATOM 278 CA TYR A 19 1.973 -2.295 -2.588 1.00 0.00 C ATOM 279 C TYR A 19 1.067 -2.461 -1.373 1.00 0.00 C ATOM 280 O TYR A 19 0.043 -3.118 -1.423 1.00 0.00 O ATOM 281 CB TYR A 19 3.285 -3.020 -2.288 1.00 0.00 C ATOM 282 CG TYR A 19 4.301 -2.915 -3.413 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.999 -2.293 -4.635 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.576 -3.456 -3.218 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.956 -2.213 -5.649 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.536 -3.377 -4.233 1.00 0.00 C ATOM 287 CZ TYR A 19 6.229 -2.756 -5.449 1.00 0.00 C ATOM 288 OH TYR A 19 7.178 -2.678 -6.447 1.00 0.00 O ATOM 0 H TYR A 19 3.223 -0.585 -2.707 1.00 0.00 H new ATOM 0 HA TYR A 19 1.531 -2.697 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.719 -2.609 -1.376 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.075 -4.072 -2.095 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.017 -1.872 -4.792 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.820 -3.936 -2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.713 -1.733 -6.585 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.519 -3.797 -4.077 1.00 0.00 H new ATOM 0 HH TYR A 19 8.007 -3.103 -6.144 1.00 0.00 H new ATOM 298 N VAL A 20 1.488 -1.837 -0.296 1.00 0.00 N ATOM 299 CA VAL A 20 0.740 -1.873 0.986 1.00 0.00 C ATOM 300 C VAL A 20 -0.587 -1.101 0.873 1.00 0.00 C ATOM 301 O VAL A 20 -1.591 -1.541 1.405 1.00 0.00 O ATOM 302 CB VAL A 20 1.623 -1.305 2.105 1.00 0.00 C ATOM 303 CG1 VAL A 20 0.803 -0.838 3.312 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.611 -2.383 2.560 1.00 0.00 C ATOM 0 H VAL A 20 2.348 -1.289 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 20 0.489 -2.906 1.225 1.00 0.00 H new ATOM 0 HB VAL A 20 2.148 -0.438 1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.473 -0.444 4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.109 -0.057 3.000 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.243 -1.680 3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.242 -1.986 3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.061 -3.248 2.931 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.235 -2.684 1.718 1.00 0.00 H new ATOM 314 N ILE A 21 -0.588 0.030 0.196 1.00 0.00 N ATOM 315 CA ILE A 21 -1.813 0.870 0.021 1.00 0.00 C ATOM 316 C ILE A 21 -2.863 0.111 -0.803 1.00 0.00 C ATOM 317 O ILE A 21 -4.031 0.085 -0.454 1.00 0.00 O ATOM 318 CB ILE A 21 -1.462 2.170 -0.709 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.249 2.824 -0.043 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.655 3.118 -0.625 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.123 4.306 -0.401 1.00 0.00 C ATOM 0 H ILE A 21 0.242 0.413 -0.256 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.214 1.098 1.008 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.227 1.955 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.330 2.719 1.039 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.657 2.300 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.418 4.048 -1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.522 2.654 -1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.878 3.330 0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.752 4.727 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.014 4.412 -1.480 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.017 4.837 -0.073 1.00 0.00 H new ATOM 333 N ASN A 22 -2.425 -0.492 -1.883 1.00 0.00 N ATOM 334 CA ASN A 22 -3.316 -1.272 -2.793 1.00 0.00 C ATOM 335 C ASN A 22 -3.614 -2.674 -2.235 1.00 0.00 C ATOM 336 O ASN A 22 -4.589 -3.276 -2.643 1.00 0.00 O ATOM 337 CB ASN A 22 -2.613 -1.424 -4.144 1.00 0.00 C ATOM 338 CG ASN A 22 -3.031 -0.309 -5.108 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.174 -0.227 -5.508 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.146 0.562 -5.509 1.00 0.00 N ATOM 0 H ASN A 22 -1.449 -0.472 -2.179 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.261 -0.737 -2.891 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.533 -1.400 -4.001 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.856 -2.394 -4.577 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.417 1.305 -6.154 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.183 0.500 -5.178 1.00 0.00 H new ATOM 347 N GLY A 23 -2.800 -3.193 -1.339 1.00 0.00 N ATOM 348 CA GLY A 23 -3.013 -4.554 -0.755 1.00 0.00 C ATOM 349 C GLY A 23 -2.421 -5.618 -1.691 1.00 0.00 C ATOM 350 O GLY A 23 -2.949 -6.710 -1.787 1.00 0.00 O ATOM 0 H GLY A 23 -1.975 -2.712 -0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.543 -4.617 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.078 -4.735 -0.610 1.00 0.00 H new ATOM 354 N LYS A 24 -1.341 -5.298 -2.372 1.00 0.00 N ATOM 355 CA LYS A 24 -0.652 -6.223 -3.321 1.00 0.00 C ATOM 356 C LYS A 24 0.760 -6.592 -2.844 1.00 0.00 C ATOM 357 O LYS A 24 1.512 -7.166 -3.612 1.00 0.00 O ATOM 358 CB LYS A 24 -0.521 -5.478 -4.639 1.00 0.00 C ATOM 359 CG LYS A 24 -1.610 -5.897 -5.629 1.00 0.00 C ATOM 360 CD LYS A 24 -1.965 -4.720 -6.543 1.00 0.00 C ATOM 361 CE LYS A 24 -2.275 -5.223 -7.957 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.956 -4.155 -8.749 1.00 0.00 N ATOM 0 H LYS A 24 -0.892 -4.385 -2.300 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.229 -7.144 -3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.584 -4.405 -4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.460 -5.672 -5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.265 -6.741 -6.226 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.496 -6.229 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.826 -4.186 -6.142 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.137 -4.012 -6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.352 -5.522 -8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.910 -6.107 -7.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.160 -4.509 -9.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.846 -3.889 -8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.337 -3.322 -8.813 1.00 0.00 H new ATOM 376 N ALA A 25 1.121 -6.271 -1.621 1.00 0.00 N ATOM 377 CA ALA A 25 2.472 -6.571 -1.046 1.00 0.00 C ATOM 378 C ALA A 25 3.005 -7.953 -1.451 1.00 0.00 C ATOM 379 O ALA A 25 4.075 -8.035 -2.031 1.00 0.00 O ATOM 380 CB ALA A 25 2.414 -6.443 0.479 1.00 0.00 C ATOM 0 H ALA A 25 0.501 -5.790 -0.969 1.00 0.00 H new ATOM 0 HA ALA A 25 3.171 -5.843 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.396 -6.661 0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.121 -5.428 0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.684 -7.149 0.876 1.00 0.00 H new ATOM 386 N LYS A 26 2.273 -9.007 -1.155 1.00 0.00 N ATOM 387 CA LYS A 26 2.672 -10.402 -1.492 1.00 0.00 C ATOM 388 C LYS A 26 2.926 -10.549 -3.002 1.00 0.00 C ATOM 389 O LYS A 26 3.834 -11.258 -3.394 1.00 0.00 O ATOM 390 CB LYS A 26 1.552 -11.358 -1.064 1.00 0.00 C ATOM 391 CG LYS A 26 1.295 -11.296 0.448 1.00 0.00 C ATOM 392 CD LYS A 26 2.499 -11.838 1.226 1.00 0.00 C ATOM 393 CE LYS A 26 2.172 -13.198 1.855 1.00 0.00 C ATOM 394 NZ LYS A 26 1.408 -13.012 3.124 1.00 0.00 N ATOM 0 H LYS A 26 1.377 -8.944 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 26 3.595 -10.643 -0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.636 -11.107 -1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.817 -12.377 -1.346 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.097 -10.266 0.746 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.406 -11.876 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.355 -11.937 0.558 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.783 -11.131 2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.589 -13.799 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.093 -13.745 2.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.193 -13.941 3.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.978 -12.457 3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.520 -12.509 2.924 1.00 0.00 H new ATOM 408 N GLN A 27 2.139 -9.886 -3.824 1.00 0.00 N ATOM 409 CA GLN A 27 2.281 -9.937 -5.318 1.00 0.00 C ATOM 410 C GLN A 27 3.639 -9.402 -5.780 1.00 0.00 C ATOM 411 O GLN A 27 4.131 -9.809 -6.817 1.00 0.00 O ATOM 412 CB GLN A 27 1.270 -8.999 -5.981 1.00 0.00 C ATOM 413 CG GLN A 27 -0.149 -9.261 -5.478 1.00 0.00 C ATOM 414 CD GLN A 27 -1.085 -9.558 -6.652 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.790 -10.546 -6.637 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.137 -8.757 -7.683 1.00 0.00 N ATOM 0 H GLN A 27 1.375 -9.289 -3.505 1.00 0.00 H new ATOM 0 HA GLN A 27 2.143 -10.983 -5.591 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.544 -7.964 -5.777 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.304 -9.131 -7.062 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.146 -10.102 -4.785 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.512 -8.394 -4.926 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.551 -7.923 -7.711 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.764 -8.966 -8.460 1.00 0.00 H new ATOM 425 N TYR A 28 4.214 -8.490 -5.034 1.00 0.00 N ATOM 426 CA TYR A 28 5.516 -7.875 -5.385 1.00 0.00 C ATOM 427 C TYR A 28 6.661 -8.571 -4.633 1.00 0.00 C ATOM 428 O TYR A 28 7.076 -9.640 -5.049 1.00 0.00 O ATOM 429 CB TYR A 28 5.301 -6.393 -5.052 1.00 0.00 C ATOM 430 CG TYR A 28 4.197 -5.828 -5.922 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.268 -5.944 -7.316 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.101 -5.183 -5.339 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.255 -5.424 -8.123 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.089 -4.660 -6.148 1.00 0.00 C ATOM 435 CZ TYR A 28 2.160 -4.778 -7.537 1.00 0.00 C ATOM 436 OH TYR A 28 1.150 -4.255 -8.318 1.00 0.00 O ATOM 0 H TYR A 28 3.812 -8.139 -4.165 1.00 0.00 H new ATOM 0 HA TYR A 28 5.818 -7.983 -6.427 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.041 -6.281 -3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.224 -5.837 -5.213 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.113 -6.440 -7.770 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.037 -5.089 -4.265 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.316 -5.520 -9.197 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.245 -4.161 -5.695 1.00 0.00 H new ATOM 0 HH TYR A 28 1.066 -4.782 -9.140 1.00 0.00 H new ATOM 446 N ARG A 29 7.161 -8.001 -3.559 1.00 0.00 N ATOM 447 CA ARG A 29 8.272 -8.608 -2.764 1.00 0.00 C ATOM 448 C ARG A 29 8.328 -7.988 -1.360 1.00 0.00 C ATOM 449 O ARG A 29 9.385 -7.708 -0.817 1.00 0.00 O ATOM 450 CB ARG A 29 9.605 -8.475 -3.517 1.00 0.00 C ATOM 451 CG ARG A 29 9.894 -9.754 -4.307 1.00 0.00 C ATOM 452 CD ARG A 29 11.406 -9.959 -4.448 1.00 0.00 C ATOM 453 NE ARG A 29 11.716 -11.353 -4.891 1.00 0.00 N ATOM 454 CZ ARG A 29 11.248 -12.395 -4.249 1.00 0.00 C ATOM 455 NH1 ARG A 29 11.610 -12.616 -3.011 1.00 0.00 N ATOM 456 NH2 ARG A 29 10.418 -13.205 -4.855 1.00 0.00 N ATOM 0 H ARG A 29 6.830 -7.109 -3.192 1.00 0.00 H new ATOM 0 HA ARG A 29 8.081 -9.673 -2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.565 -7.622 -4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.413 -8.284 -2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.449 -10.611 -3.801 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.434 -9.692 -5.293 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.808 -9.246 -5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.895 -9.759 -3.494 1.00 0.00 H new ATOM 0 HE ARG A 29 12.305 -11.496 -5.711 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.256 -11.977 -2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.246 -13.427 -2.510 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.140 -13.023 -5.819 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.049 -14.019 -4.363 1.00 0.00 H new ATOM 470 N VAL A 30 7.169 -7.797 -0.781 1.00 0.00 N ATOM 471 CA VAL A 30 7.035 -7.217 0.585 1.00 0.00 C ATOM 472 C VAL A 30 6.074 -8.133 1.366 1.00 0.00 C ATOM 473 O VAL A 30 5.082 -7.718 1.933 1.00 0.00 O ATOM 474 CB VAL A 30 6.566 -5.750 0.492 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.327 -4.954 -0.565 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.103 -5.626 0.103 1.00 0.00 C ATOM 0 H VAL A 30 6.278 -8.030 -1.220 1.00 0.00 H new ATOM 0 HA VAL A 30 7.985 -7.179 1.118 1.00 0.00 H new ATOM 0 HB VAL A 30 6.747 -5.358 1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.955 -3.929 -0.586 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.390 -4.950 -0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.180 -5.414 -1.542 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.828 -4.572 0.053 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.945 -6.089 -0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.485 -6.127 0.848 1.00 0.00 H new ATOM 486 N SER A 31 6.401 -9.407 1.368 1.00 0.00 N ATOM 487 CA SER A 31 5.618 -10.486 2.052 1.00 0.00 C ATOM 488 C SER A 31 5.200 -10.111 3.485 1.00 0.00 C ATOM 489 O SER A 31 4.120 -10.472 3.923 1.00 0.00 O ATOM 490 CB SER A 31 6.450 -11.776 2.011 1.00 0.00 C ATOM 491 OG SER A 31 5.700 -12.871 2.527 1.00 0.00 O ATOM 0 H SER A 31 7.232 -9.759 0.892 1.00 0.00 H new ATOM 0 HA SER A 31 4.678 -10.633 1.521 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.754 -11.987 0.986 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.362 -11.646 2.593 1.00 0.00 H new ATOM 0 HG SER A 31 6.244 -13.685 2.492 1.00 0.00 H new ATOM 497 N ASP A 32 6.045 -9.392 4.185 1.00 0.00 N ATOM 498 CA ASP A 32 5.770 -8.944 5.590 1.00 0.00 C ATOM 499 C ASP A 32 6.641 -7.751 5.993 1.00 0.00 C ATOM 500 O ASP A 32 6.147 -6.840 6.629 1.00 0.00 O ATOM 501 CB ASP A 32 5.980 -10.078 6.597 1.00 0.00 C ATOM 502 CG ASP A 32 4.682 -10.321 7.376 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.374 -9.513 8.241 1.00 0.00 O ATOM 504 OD2 ASP A 32 4.016 -11.306 7.100 1.00 0.00 O ATOM 0 H ASP A 32 6.949 -9.085 3.826 1.00 0.00 H new ATOM 0 HA ASP A 32 4.724 -8.638 5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.280 -10.988 6.078 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.786 -9.823 7.285 1.00 0.00 H new ATOM 509 N LYS A 33 7.901 -7.774 5.624 1.00 0.00 N ATOM 510 CA LYS A 33 8.898 -6.698 5.925 1.00 0.00 C ATOM 511 C LYS A 33 8.271 -5.305 5.758 1.00 0.00 C ATOM 512 O LYS A 33 8.246 -4.534 6.700 1.00 0.00 O ATOM 513 CB LYS A 33 10.065 -6.840 4.946 1.00 0.00 C ATOM 514 CG LYS A 33 10.827 -8.153 5.161 1.00 0.00 C ATOM 515 CD LYS A 33 10.581 -9.097 3.979 1.00 0.00 C ATOM 516 CE LYS A 33 11.568 -8.808 2.842 1.00 0.00 C ATOM 517 NZ LYS A 33 10.875 -8.093 1.728 1.00 0.00 N ATOM 0 H LYS A 33 8.300 -8.548 5.092 1.00 0.00 H new ATOM 0 HA LYS A 33 9.236 -6.801 6.956 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.690 -6.800 3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.747 -5.999 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.894 -7.952 5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.502 -8.625 6.088 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.687 -10.132 4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.559 -8.979 3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.395 -8.203 3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.995 -9.741 2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.806 -8.721 0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.920 -7.817 2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.416 -7.243 1.472 1.00 0.00 H new ATOM 531 N THR A 34 7.771 -5.003 4.580 1.00 0.00 N ATOM 532 CA THR A 34 7.128 -3.681 4.307 1.00 0.00 C ATOM 533 C THR A 34 5.672 -3.703 4.779 1.00 0.00 C ATOM 534 O THR A 34 5.134 -2.643 5.014 1.00 0.00 O ATOM 535 CB THR A 34 7.223 -3.313 2.816 1.00 0.00 C ATOM 536 OG1 THR A 34 8.046 -2.169 2.680 1.00 0.00 O ATOM 537 CG2 THR A 34 5.859 -3.021 2.165 1.00 0.00 C ATOM 0 H THR A 34 7.784 -5.635 3.780 1.00 0.00 H new ATOM 0 HA THR A 34 7.663 -2.912 4.864 1.00 0.00 H new ATOM 0 HB THR A 34 7.641 -4.179 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.620 -2.271 1.892 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.004 -2.769 1.114 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.223 -3.903 2.242 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.383 -2.184 2.677 1.00 0.00 H new ATOM 545 N VAL A 35 5.041 -4.850 4.918 1.00 0.00 N ATOM 546 CA VAL A 35 3.625 -4.901 5.378 1.00 0.00 C ATOM 547 C VAL A 35 3.598 -4.155 6.713 1.00 0.00 C ATOM 548 O VAL A 35 3.069 -3.071 6.762 1.00 0.00 O ATOM 549 CB VAL A 35 3.163 -6.364 5.481 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.653 -6.457 5.669 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.455 -7.068 4.163 1.00 0.00 C ATOM 0 H VAL A 35 5.459 -5.761 4.728 1.00 0.00 H new ATOM 0 HA VAL A 35 2.930 -4.429 4.684 1.00 0.00 H new ATOM 0 HB VAL A 35 3.684 -6.812 6.327 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.359 -7.504 5.738 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.368 -5.939 6.584 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.151 -5.995 4.819 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.131 -8.107 4.226 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.918 -6.568 3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.526 -7.034 3.962 1.00 0.00 H new ATOM 561 N GLU A 36 4.162 -4.677 7.770 1.00 0.00 N ATOM 562 CA GLU A 36 4.153 -3.937 9.079 1.00 0.00 C ATOM 563 C GLU A 36 4.723 -2.505 8.933 1.00 0.00 C ATOM 564 O GLU A 36 4.184 -1.562 9.484 1.00 0.00 O ATOM 565 CB GLU A 36 4.944 -4.727 10.135 1.00 0.00 C ATOM 566 CG GLU A 36 6.385 -4.983 9.660 1.00 0.00 C ATOM 567 CD GLU A 36 7.183 -5.766 10.706 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.090 -6.984 10.717 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.883 -5.131 11.478 1.00 0.00 O ATOM 0 H GLU A 36 4.630 -5.583 7.790 1.00 0.00 H new ATOM 0 HA GLU A 36 3.117 -3.843 9.403 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.959 -4.174 11.074 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.447 -5.677 10.333 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.368 -5.538 8.722 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.879 -4.032 9.459 1.00 0.00 H new ATOM 576 N LYS A 37 5.802 -2.367 8.195 1.00 0.00 N ATOM 577 CA LYS A 37 6.513 -1.069 7.930 1.00 0.00 C ATOM 578 C LYS A 37 5.624 -0.006 7.258 1.00 0.00 C ATOM 579 O LYS A 37 5.387 1.066 7.789 1.00 0.00 O ATOM 580 CB LYS A 37 7.671 -1.405 6.978 1.00 0.00 C ATOM 581 CG LYS A 37 8.704 -0.281 6.901 1.00 0.00 C ATOM 582 CD LYS A 37 9.886 -0.760 6.053 1.00 0.00 C ATOM 583 CE LYS A 37 11.203 -0.250 6.650 1.00 0.00 C ATOM 584 NZ LYS A 37 11.527 -0.975 7.916 1.00 0.00 N ATOM 0 H LYS A 37 6.248 -3.160 7.734 1.00 0.00 H new ATOM 0 HA LYS A 37 6.834 -0.645 8.882 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.158 -2.321 7.312 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.274 -1.600 5.982 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.260 0.611 6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.042 -0.009 7.901 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.895 -1.849 6.010 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.778 -0.401 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.011 -0.386 5.931 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.128 0.819 6.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.538 -0.863 8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.961 -0.582 8.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.307 -1.985 7.803 1.00 0.00 H new ATOM 598 N VAL A 38 5.163 -0.336 6.083 1.00 0.00 N ATOM 599 CA VAL A 38 4.299 0.532 5.234 1.00 0.00 C ATOM 600 C VAL A 38 2.831 0.476 5.672 1.00 0.00 C ATOM 601 O VAL A 38 2.170 1.497 5.585 1.00 0.00 O ATOM 602 CB VAL A 38 4.492 0.049 3.789 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.696 0.876 2.785 1.00 0.00 C ATOM 604 CG2 VAL A 38 5.972 0.122 3.402 1.00 0.00 C ATOM 0 H VAL A 38 5.367 -1.237 5.651 1.00 0.00 H new ATOM 0 HA VAL A 38 4.582 1.580 5.330 1.00 0.00 H new ATOM 0 HB VAL A 38 4.130 -0.979 3.755 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.868 0.492 1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.634 0.811 3.021 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.016 1.917 2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.097 -0.223 2.376 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.319 1.152 3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.555 -0.511 4.071 1.00 0.00 H new ATOM 614 N MET A 39 2.326 -0.657 6.127 1.00 0.00 N ATOM 615 CA MET A 39 0.891 -0.734 6.561 1.00 0.00 C ATOM 616 C MET A 39 0.690 0.154 7.788 1.00 0.00 C ATOM 617 O MET A 39 -0.331 0.809 7.894 1.00 0.00 O ATOM 618 CB MET A 39 0.441 -2.154 6.916 1.00 0.00 C ATOM 619 CG MET A 39 0.619 -3.146 5.760 1.00 0.00 C ATOM 620 SD MET A 39 -0.942 -3.359 4.871 1.00 0.00 S ATOM 621 CE MET A 39 -0.229 -4.111 3.388 1.00 0.00 C ATOM 0 H MET A 39 2.849 -1.528 6.215 1.00 0.00 H new ATOM 0 HA MET A 39 0.290 -0.400 5.716 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.008 -2.504 7.778 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.608 -2.134 7.212 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.388 -2.785 5.077 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.960 -4.107 6.145 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.349 -3.433 2.543 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.832 -4.303 3.551 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.739 -5.051 3.175 1.00 0.00 H new ATOM 631 N ALA A 40 1.656 0.171 8.680 1.00 0.00 N ATOM 632 CA ALA A 40 1.589 1.004 9.921 1.00 0.00 C ATOM 633 C ALA A 40 1.396 2.486 9.560 1.00 0.00 C ATOM 634 O ALA A 40 0.782 3.204 10.322 1.00 0.00 O ATOM 635 CB ALA A 40 2.896 0.859 10.709 1.00 0.00 C ATOM 0 H ALA A 40 2.513 -0.376 8.593 1.00 0.00 H new ATOM 0 HA ALA A 40 0.746 0.663 10.522 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.845 1.466 11.613 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.042 -0.186 10.982 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.731 1.193 10.093 1.00 0.00 H new ATOM 641 N VAL A 41 1.902 2.931 8.429 1.00 0.00 N ATOM 642 CA VAL A 41 1.765 4.353 7.995 1.00 0.00 C ATOM 643 C VAL A 41 0.446 4.507 7.220 1.00 0.00 C ATOM 644 O VAL A 41 -0.344 5.376 7.532 1.00 0.00 O ATOM 645 CB VAL A 41 3.042 4.703 7.199 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.786 5.117 5.753 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.801 5.824 7.914 1.00 0.00 C ATOM 0 H VAL A 41 2.419 2.345 7.774 1.00 0.00 H new ATOM 0 HA VAL A 41 1.696 5.062 8.820 1.00 0.00 H new ATOM 0 HB VAL A 41 3.630 3.786 7.158 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.734 5.345 5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.293 4.302 5.223 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.147 6.000 5.735 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.702 6.070 7.351 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.165 6.706 7.985 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.077 5.495 8.916 1.00 0.00 H new ATOM 657 N VAL A 42 0.198 3.679 6.232 1.00 0.00 N ATOM 658 CA VAL A 42 -1.068 3.762 5.431 1.00 0.00 C ATOM 659 C VAL A 42 -2.287 3.652 6.357 1.00 0.00 C ATOM 660 O VAL A 42 -3.276 4.328 6.128 1.00 0.00 O ATOM 661 CB VAL A 42 -1.075 2.663 4.358 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.372 2.684 3.540 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.103 2.872 3.403 1.00 0.00 C ATOM 0 H VAL A 42 0.832 2.935 5.941 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.120 4.728 4.928 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.995 1.702 4.867 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.342 1.893 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.223 2.524 4.203 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.474 3.650 3.045 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.097 2.092 2.642 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.014 3.847 2.924 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.037 2.826 3.962 1.00 0.00 H new ATOM 673 N ARG A 43 -2.223 2.827 7.377 1.00 0.00 N ATOM 674 CA ARG A 43 -3.356 2.663 8.317 1.00 0.00 C ATOM 675 C ARG A 43 -3.316 3.696 9.452 1.00 0.00 C ATOM 676 O ARG A 43 -4.365 3.990 9.999 1.00 0.00 O ATOM 677 CB ARG A 43 -3.368 1.229 8.848 1.00 0.00 C ATOM 678 CG ARG A 43 -3.750 0.257 7.728 1.00 0.00 C ATOM 679 CD ARG A 43 -4.683 -0.834 8.257 1.00 0.00 C ATOM 680 NE ARG A 43 -4.983 -1.792 7.153 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.967 -3.079 7.379 1.00 0.00 C ATOM 682 NH1 ARG A 43 -3.845 -3.741 7.261 1.00 0.00 N ATOM 683 NH2 ARG A 43 -6.073 -3.691 7.717 1.00 0.00 N ATOM 0 H ARG A 43 -1.409 2.251 7.594 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.287 2.846 7.780 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.386 0.971 9.245 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.077 1.144 9.672 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.238 0.800 6.919 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.851 -0.197 7.310 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.217 -1.356 9.092 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.605 -0.391 8.633 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.201 -1.442 6.220 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.990 -3.252 6.994 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.825 -4.746 7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.942 -3.164 7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.066 -4.695 7.895 1.00 0.00 H new ATOM 697 N GLU A 44 -2.171 4.247 9.800 1.00 0.00 N ATOM 698 CA GLU A 44 -2.127 5.271 10.895 1.00 0.00 C ATOM 699 C GLU A 44 -2.713 6.566 10.329 1.00 0.00 C ATOM 700 O GLU A 44 -3.453 7.263 11.000 1.00 0.00 O ATOM 701 CB GLU A 44 -0.720 5.508 11.474 1.00 0.00 C ATOM 702 CG GLU A 44 0.144 6.415 10.588 1.00 0.00 C ATOM 703 CD GLU A 44 1.521 6.638 11.220 1.00 0.00 C ATOM 704 OE1 GLU A 44 2.371 5.780 11.054 1.00 0.00 O ATOM 705 OE2 GLU A 44 1.703 7.662 11.856 1.00 0.00 O ATOM 0 H GLU A 44 -1.270 4.031 9.373 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.711 4.901 11.738 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.810 5.955 12.464 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.219 4.549 11.602 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.260 5.965 9.602 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.355 7.373 10.444 1.00 0.00 H new ATOM 712 N HIS A 45 -2.382 6.862 9.093 1.00 0.00 N ATOM 713 CA HIS A 45 -2.873 8.074 8.391 1.00 0.00 C ATOM 714 C HIS A 45 -4.255 7.784 7.782 1.00 0.00 C ATOM 715 O HIS A 45 -4.999 8.710 7.514 1.00 0.00 O ATOM 716 CB HIS A 45 -1.847 8.389 7.305 1.00 0.00 C ATOM 717 CG HIS A 45 -0.525 8.737 7.940 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.298 9.903 8.652 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.660 8.049 7.978 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.978 9.873 9.078 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.610 8.764 8.695 1.00 0.00 N ATOM 0 H HIS A 45 -1.764 6.281 8.526 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.984 8.923 9.065 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.729 7.531 6.643 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.196 9.219 6.691 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.974 10.648 8.822 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.830 7.088 7.516 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.437 10.657 9.663 1.00 0.00 H new ATOM 729 N ASN A 46 -4.584 6.520 7.568 1.00 0.00 N ATOM 730 CA ASN A 46 -5.889 6.066 6.983 1.00 0.00 C ATOM 731 C ASN A 46 -5.950 6.375 5.480 1.00 0.00 C ATOM 732 O ASN A 46 -7.011 6.598 4.913 1.00 0.00 O ATOM 733 CB ASN A 46 -7.032 6.749 7.733 1.00 0.00 C ATOM 734 CG ASN A 46 -8.373 6.048 7.486 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.288 6.647 6.957 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.549 4.805 7.844 1.00 0.00 N ATOM 0 H ASN A 46 -3.957 5.747 7.792 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.982 4.986 7.094 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.815 6.753 8.801 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.103 7.790 7.418 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.446 4.349 7.679 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.789 4.290 8.289 1.00 0.00 H new ATOM 743 N TYR A 47 -4.809 6.380 4.834 1.00 0.00 N ATOM 744 CA TYR A 47 -4.747 6.661 3.370 1.00 0.00 C ATOM 745 C TYR A 47 -5.258 5.447 2.577 1.00 0.00 C ATOM 746 O TYR A 47 -4.878 4.317 2.837 1.00 0.00 O ATOM 747 CB TYR A 47 -3.324 7.024 2.920 1.00 0.00 C ATOM 748 CG TYR A 47 -3.392 7.278 1.433 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.869 8.500 0.952 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.997 6.274 0.545 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.949 8.720 -0.427 1.00 0.00 C ATOM 752 CE2 TYR A 47 -3.081 6.491 -0.833 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.557 7.714 -1.320 1.00 0.00 C ATOM 754 OH TYR A 47 -3.644 7.922 -2.680 1.00 0.00 O ATOM 0 H TYR A 47 -3.905 6.198 5.269 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.387 7.520 3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.965 7.907 3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.629 6.215 3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.175 9.272 1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.628 5.332 0.923 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.313 9.665 -0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.779 5.716 -1.522 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.331 7.123 -3.154 1.00 0.00 H new