USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 356 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 Single : A 1 GLY N :NH3+ -143:sc= 0.00508 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -44:sc= 0.889 USER MOD Single : A 3 ASN : amide:sc= 0.0283 K(o=0.028,f=-0.67) USER MOD Single : A 4 SER OG : rot 19:sc= 0.198 USER MOD Single : A 7 ASN : amide:sc= -1.27 K(o=-1.3,f=-5!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 12 SER OG : rot -5:sc= 1.62 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -167:sc= 0 (180deg=-0.288) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.573 F(o=-5.8!,f=-0.57) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.351 USER MOD Single : A 25 THR OG1 : rot 122:sc= 0.404 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.122 K(o=-0.12,f=-1.4) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -39.332 5.366 -0.440 1.00 1.00 N ATOM 2 CA GLY A 1 -38.982 4.053 0.176 1.00 1.00 C ATOM 3 C GLY A 1 -39.074 2.952 -0.878 1.00 1.00 C ATOM 4 O GLY A 1 -38.578 3.105 -1.995 1.00 1.00 O ATOM 0 H1 GLY A 1 -38.731 6.111 -0.034 1.00 1.00 H new ATOM 0 H2 GLY A 1 -39.179 5.319 -1.468 1.00 1.00 H new ATOM 0 H3 GLY A 1 -40.331 5.584 -0.249 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -37.974 4.091 0.590 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -39.658 3.836 1.003 1.00 1.00 H new ATOM 10 N THR A 2 -39.719 1.845 -0.516 1.00 1.00 N ATOM 11 CA THR A 2 -39.880 0.721 -1.437 1.00 1.00 C ATOM 12 C THR A 2 -38.523 0.137 -1.828 1.00 1.00 C ATOM 13 O THR A 2 -37.539 0.866 -1.952 1.00 1.00 O ATOM 14 CB THR A 2 -40.624 1.179 -2.697 1.00 1.00 C ATOM 15 OG1 THR A 2 -39.698 1.770 -3.599 1.00 1.00 O ATOM 16 CG2 THR A 2 -41.703 2.208 -2.331 1.00 1.00 C ATOM 0 H THR A 2 -40.137 1.702 0.403 1.00 1.00 H new ATOM 0 HA THR A 2 -40.459 -0.052 -0.932 1.00 1.00 H new ATOM 0 HB THR A 2 -41.100 0.316 -3.163 1.00 1.00 H new ATOM 0 HG1 THR A 2 -39.094 2.363 -3.105 1.00 1.00 H new ATOM 0 HG21 THR A 2 -42.224 2.526 -3.234 1.00 1.00 H new ATOM 0 HG22 THR A 2 -42.416 1.758 -1.640 1.00 1.00 H new ATOM 0 HG23 THR A 2 -41.236 3.072 -1.859 1.00 1.00 H new ATOM 24 N ASN A 3 -38.475 -1.185 -2.028 1.00 1.00 N ATOM 25 CA ASN A 3 -37.227 -1.852 -2.409 1.00 1.00 C ATOM 26 C ASN A 3 -37.058 -1.820 -3.933 1.00 1.00 C ATOM 27 O ASN A 3 -37.364 -0.808 -4.566 1.00 1.00 O ATOM 28 CB ASN A 3 -37.226 -3.300 -1.892 1.00 1.00 C ATOM 29 CG ASN A 3 -37.791 -3.345 -0.470 1.00 1.00 C ATOM 30 OD1 ASN A 3 -39.007 -3.410 -0.294 1.00 1.00 O ATOM 31 ND2 ASN A 3 -36.984 -3.316 0.564 1.00 1.00 N ATOM 0 H ASN A 3 -39.277 -1.808 -1.933 1.00 1.00 H new ATOM 0 HA ASN A 3 -36.387 -1.324 -1.958 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -37.823 -3.931 -2.550 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -36.212 -3.699 -1.903 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -37.365 -3.347 1.510 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -35.975 -3.262 0.422 1.00 1.00 H new ATOM 38 N SER A 4 -36.560 -2.912 -4.517 1.00 1.00 N ATOM 39 CA SER A 4 -36.355 -2.960 -5.968 1.00 1.00 C ATOM 40 C SER A 4 -35.515 -1.775 -6.417 1.00 1.00 C ATOM 41 O SER A 4 -36.016 -0.856 -7.063 1.00 1.00 O ATOM 42 CB SER A 4 -37.700 -2.950 -6.701 1.00 1.00 C ATOM 43 OG SER A 4 -38.343 -1.697 -6.504 1.00 1.00 O ATOM 0 H SER A 4 -36.295 -3.762 -4.019 1.00 1.00 H new ATOM 0 HA SER A 4 -35.830 -3.884 -6.211 1.00 1.00 H new ATOM 0 HB2 SER A 4 -37.547 -3.128 -7.765 1.00 1.00 H new ATOM 0 HB3 SER A 4 -38.333 -3.757 -6.331 1.00 1.00 H new ATOM 0 HG SER A 4 -37.684 -1.034 -6.210 1.00 1.00 H new ATOM 49 N ARG A 5 -34.237 -1.791 -6.052 1.00 1.00 N ATOM 50 CA ARG A 5 -33.343 -0.690 -6.412 1.00 1.00 C ATOM 51 C ARG A 5 -33.340 -0.458 -7.932 1.00 1.00 C ATOM 52 O ARG A 5 -33.524 0.673 -8.372 1.00 1.00 O ATOM 53 CB ARG A 5 -31.915 -0.988 -5.936 1.00 1.00 C ATOM 54 CG ARG A 5 -31.860 -0.933 -4.406 1.00 1.00 C ATOM 55 CD ARG A 5 -30.435 -1.219 -3.926 1.00 1.00 C ATOM 56 NE ARG A 5 -30.401 -1.288 -2.467 1.00 1.00 N ATOM 57 CZ ARG A 5 -30.304 -0.191 -1.724 1.00 1.00 C ATOM 58 NH1 ARG A 5 -30.291 -0.284 -0.422 1.00 1.00 N ATOM 59 NH2 ARG A 5 -30.225 0.981 -2.292 1.00 1.00 N ATOM 0 H ARG A 5 -33.800 -2.540 -5.516 1.00 1.00 H new ATOM 0 HA ARG A 5 -33.708 0.213 -5.922 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -31.602 -1.972 -6.286 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -31.221 -0.263 -6.361 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -32.181 0.048 -4.057 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -32.549 -1.663 -3.982 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -30.082 -2.159 -4.351 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -29.761 -0.437 -4.277 1.00 1.00 H new ATOM 0 HE ARG A 5 -30.453 -2.198 -2.009 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -30.355 -1.199 0.025 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -30.217 0.558 0.149 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -30.238 1.057 -3.309 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -30.151 1.822 -1.719 1.00 1.00 H new ATOM 73 N ARG A 6 -33.163 -1.541 -8.712 1.00 1.00 N ATOM 74 CA ARG A 6 -33.153 -1.486 -10.187 1.00 1.00 C ATOM 75 C ARG A 6 -32.325 -0.310 -10.729 1.00 1.00 C ATOM 76 O ARG A 6 -32.386 0.802 -10.218 1.00 1.00 O ATOM 77 CB ARG A 6 -34.589 -1.433 -10.749 1.00 1.00 C ATOM 78 CG ARG A 6 -35.310 -0.152 -10.315 1.00 1.00 C ATOM 79 CD ARG A 6 -36.647 -0.045 -11.054 1.00 1.00 C ATOM 80 NE ARG A 6 -37.570 -1.069 -10.577 1.00 1.00 N ATOM 81 CZ ARG A 6 -38.299 -0.878 -9.481 1.00 1.00 C ATOM 82 NH1 ARG A 6 -39.132 -1.799 -9.078 1.00 1.00 N ATOM 83 NH2 ARG A 6 -38.172 0.231 -8.803 1.00 1.00 N ATOM 0 H ARG A 6 -33.023 -2.479 -8.338 1.00 1.00 H new ATOM 0 HA ARG A 6 -32.673 -2.404 -10.527 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -34.558 -1.484 -11.837 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -35.149 -2.302 -10.405 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -35.477 -0.163 -9.238 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -34.691 0.718 -10.533 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -37.078 0.944 -10.899 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -36.488 -0.159 -12.126 1.00 1.00 H new ATOM 0 HE ARG A 6 -37.658 -1.945 -11.092 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -39.225 -2.668 -9.604 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -39.690 -1.650 -8.237 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -37.516 0.947 -9.115 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -38.729 0.381 -7.962 1.00 1.00 H new ATOM 97 N ASN A 7 -31.543 -0.561 -11.778 1.00 1.00 N ATOM 98 CA ASN A 7 -30.725 0.504 -12.353 1.00 1.00 C ATOM 99 C ASN A 7 -29.846 1.121 -11.270 1.00 1.00 C ATOM 100 O ASN A 7 -29.865 2.333 -11.057 1.00 1.00 O ATOM 101 CB ASN A 7 -31.627 1.579 -12.974 1.00 1.00 C ATOM 102 CG ASN A 7 -30.771 2.687 -13.590 1.00 1.00 C ATOM 103 OD1 ASN A 7 -29.550 2.557 -13.645 1.00 1.00 O ATOM 104 ND2 ASN A 7 -31.335 3.777 -14.057 1.00 1.00 N ATOM 0 H ASN A 7 -31.459 -1.468 -12.237 1.00 1.00 H new ATOM 0 HA ASN A 7 -30.088 0.085 -13.132 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -32.265 1.134 -13.738 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -32.285 1.997 -12.213 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -30.760 4.514 -14.465 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -32.348 3.886 -14.012 1.00 1.00 H new ATOM 111 N ARG A 8 -29.091 0.266 -10.579 1.00 1.00 N ATOM 112 CA ARG A 8 -28.211 0.722 -9.491 1.00 1.00 C ATOM 113 C ARG A 8 -27.567 2.060 -9.853 1.00 1.00 C ATOM 114 O ARG A 8 -27.875 3.087 -9.247 1.00 1.00 O ATOM 115 CB ARG A 8 -27.110 -0.324 -9.191 1.00 1.00 C ATOM 116 CG ARG A 8 -26.551 -0.116 -7.766 1.00 1.00 C ATOM 117 CD ARG A 8 -27.418 -0.863 -6.741 1.00 1.00 C ATOM 118 NE ARG A 8 -26.843 -0.752 -5.406 1.00 1.00 N ATOM 119 CZ ARG A 8 -26.986 0.357 -4.687 1.00 1.00 C ATOM 120 NH1 ARG A 8 -26.497 0.419 -3.478 1.00 1.00 N ATOM 121 NH2 ARG A 8 -27.613 1.386 -5.190 1.00 1.00 N ATOM 0 H ARG A 8 -29.067 -0.740 -10.748 1.00 1.00 H new ATOM 0 HA ARG A 8 -28.822 0.848 -8.597 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -27.518 -1.330 -9.286 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -26.306 -0.236 -9.921 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -25.523 -0.476 -7.715 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -26.529 0.947 -7.528 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -28.428 -0.453 -6.743 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -27.500 -1.913 -7.022 1.00 1.00 H new ATOM 0 HE ARG A 8 -26.322 -1.538 -5.017 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -26.005 -0.384 -3.085 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -26.607 1.270 -2.926 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -27.993 1.339 -6.135 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -27.722 2.237 -4.638 1.00 1.00 H new ATOM 135 N LEU A 9 -26.685 2.050 -10.850 1.00 1.00 N ATOM 136 CA LEU A 9 -26.027 3.281 -11.287 1.00 1.00 C ATOM 137 C LEU A 9 -25.168 3.014 -12.518 1.00 1.00 C ATOM 138 O LEU A 9 -24.040 3.493 -12.589 1.00 1.00 O ATOM 139 CB LEU A 9 -25.151 3.859 -10.146 1.00 1.00 C ATOM 140 CG LEU A 9 -25.084 5.409 -10.189 1.00 1.00 C ATOM 141 CD1 LEU A 9 -24.509 5.908 -11.524 1.00 1.00 C ATOM 142 CD2 LEU A 9 -26.480 6.022 -9.965 1.00 1.00 C ATOM 0 H LEU A 9 -26.411 1.214 -11.366 1.00 1.00 H new ATOM 0 HA LEU A 9 -26.795 4.010 -11.544 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -25.553 3.541 -9.184 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -24.143 3.451 -10.221 1.00 1.00 H new ATOM 0 HG LEU A 9 -24.420 5.728 -9.386 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -24.476 6.997 -11.521 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -23.501 5.514 -11.656 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -25.142 5.566 -12.343 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -26.410 7.109 -9.999 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -27.158 5.678 -10.746 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -26.861 5.713 -8.991 1.00 1.00 H new ATOM 154 N LEU A 10 -25.712 2.248 -13.481 1.00 1.00 N ATOM 155 CA LEU A 10 -24.993 1.909 -14.727 1.00 1.00 C ATOM 156 C LEU A 10 -23.486 2.061 -14.569 1.00 1.00 C ATOM 157 O LEU A 10 -22.953 3.171 -14.620 1.00 1.00 O ATOM 158 CB LEU A 10 -25.463 2.793 -15.894 1.00 1.00 C ATOM 159 CG LEU A 10 -25.579 4.279 -15.457 1.00 1.00 C ATOM 160 CD1 LEU A 10 -25.200 5.197 -16.621 1.00 1.00 C ATOM 161 CD2 LEU A 10 -27.019 4.605 -15.032 1.00 1.00 C ATOM 0 H LEU A 10 -26.649 1.850 -13.422 1.00 1.00 H new ATOM 0 HA LEU A 10 -25.221 0.865 -14.944 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -24.762 2.708 -16.724 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -26.429 2.440 -16.256 1.00 1.00 H new ATOM 0 HG LEU A 10 -24.904 4.438 -14.616 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -25.284 6.237 -16.306 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -24.174 4.992 -16.927 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -25.872 5.017 -17.460 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -27.081 5.650 -14.729 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -27.694 4.429 -15.869 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -27.305 3.967 -14.195 1.00 1.00 H new ATOM 173 N GLN A 11 -22.805 0.951 -14.364 1.00 1.00 N ATOM 174 CA GLN A 11 -21.366 1.007 -14.186 1.00 1.00 C ATOM 175 C GLN A 11 -21.060 1.765 -12.895 1.00 1.00 C ATOM 176 O GLN A 11 -21.877 2.547 -12.408 1.00 1.00 O ATOM 177 CB GLN A 11 -20.710 1.671 -15.434 1.00 1.00 C ATOM 178 CG GLN A 11 -19.965 2.968 -15.079 1.00 1.00 C ATOM 179 CD GLN A 11 -19.371 3.580 -16.344 1.00 1.00 C ATOM 180 OE1 GLN A 11 -18.956 2.857 -17.250 1.00 1.00 O ATOM 181 NE2 GLN A 11 -19.304 4.878 -16.464 1.00 1.00 N ATOM 0 H GLN A 11 -23.213 0.017 -14.317 1.00 1.00 H new ATOM 0 HA GLN A 11 -20.946 0.005 -14.097 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -20.014 0.969 -15.893 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -21.480 1.888 -16.175 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -20.648 3.674 -14.608 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -19.175 2.760 -14.358 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -19.648 5.478 -15.714 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -18.908 5.292 -17.308 1.00 1.00 H new ATOM 190 N SER A 12 -19.884 1.517 -12.354 1.00 1.00 N ATOM 191 CA SER A 12 -19.465 2.170 -11.113 1.00 1.00 C ATOM 192 C SER A 12 -20.523 1.988 -10.015 1.00 1.00 C ATOM 193 O SER A 12 -21.453 2.784 -9.902 1.00 1.00 O ATOM 194 CB SER A 12 -19.248 3.661 -11.370 1.00 1.00 C ATOM 195 OG SER A 12 -20.508 4.321 -11.403 1.00 1.00 O ATOM 0 H SER A 12 -19.198 0.872 -12.746 1.00 1.00 H new ATOM 0 HA SER A 12 -18.535 1.712 -10.777 1.00 1.00 H new ATOM 0 HB2 SER A 12 -18.621 4.089 -10.588 1.00 1.00 H new ATOM 0 HB3 SER A 12 -18.724 3.806 -12.314 1.00 1.00 H new ATOM 0 HG SER A 12 -21.226 3.658 -11.333 1.00 1.00 H new ATOM 201 N ASP A 13 -20.376 0.934 -9.205 1.00 1.00 N ATOM 202 CA ASP A 13 -21.329 0.672 -8.126 1.00 1.00 C ATOM 203 C ASP A 13 -21.199 1.733 -7.043 1.00 1.00 C ATOM 204 O ASP A 13 -20.154 2.372 -6.909 1.00 1.00 O ATOM 205 CB ASP A 13 -21.069 -0.706 -7.515 1.00 1.00 C ATOM 206 CG ASP A 13 -19.654 -0.759 -6.947 1.00 1.00 C ATOM 207 OD1 ASP A 13 -18.924 0.197 -7.147 1.00 1.00 O ATOM 208 OD2 ASP A 13 -19.323 -1.751 -6.321 1.00 1.00 O ATOM 0 H ASP A 13 -19.616 0.257 -9.276 1.00 1.00 H new ATOM 0 HA ASP A 13 -22.336 0.699 -8.541 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -21.795 -0.908 -6.727 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -21.196 -1.480 -8.272 1.00 1.00 H new ATOM 213 N TYR A 14 -22.269 1.929 -6.279 1.00 1.00 N ATOM 214 CA TYR A 14 -22.262 2.925 -5.224 1.00 1.00 C ATOM 215 C TYR A 14 -21.283 2.566 -4.113 1.00 1.00 C ATOM 216 O TYR A 14 -21.058 3.374 -3.212 1.00 1.00 O ATOM 217 CB TYR A 14 -23.679 3.078 -4.655 1.00 1.00 C ATOM 218 CG TYR A 14 -23.711 4.179 -3.623 1.00 1.00 C ATOM 219 CD1 TYR A 14 -24.027 5.488 -4.000 1.00 1.00 C ATOM 220 CD2 TYR A 14 -23.418 3.886 -2.287 1.00 1.00 C ATOM 221 CE1 TYR A 14 -24.047 6.509 -3.040 1.00 1.00 C ATOM 222 CE2 TYR A 14 -23.438 4.905 -1.327 1.00 1.00 C ATOM 223 CZ TYR A 14 -23.753 6.216 -1.703 1.00 1.00 C ATOM 224 OH TYR A 14 -23.770 7.220 -0.756 1.00 1.00 O ATOM 0 H TYR A 14 -23.144 1.413 -6.373 1.00 1.00 H new ATOM 0 HA TYR A 14 -21.933 3.872 -5.653 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -24.379 3.303 -5.459 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -24.001 2.139 -4.205 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -24.256 5.712 -5.031 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -23.176 2.874 -1.996 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -24.289 7.520 -3.331 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -23.210 4.679 -0.296 1.00 1.00 H new ATOM 0 HH TYR A 14 -23.544 6.846 0.121 1.00 1.00 H new ATOM 234 N MET A 15 -20.700 1.365 -4.194 1.00 1.00 N ATOM 235 CA MET A 15 -19.730 0.879 -3.196 1.00 1.00 C ATOM 236 C MET A 15 -19.740 1.731 -1.927 1.00 1.00 C ATOM 237 O MET A 15 -18.846 2.547 -1.702 1.00 1.00 O ATOM 238 CB MET A 15 -18.322 0.859 -3.806 1.00 1.00 C ATOM 239 CG MET A 15 -17.306 0.267 -2.813 1.00 1.00 C ATOM 240 SD MET A 15 -17.768 -1.432 -2.375 1.00 1.00 S ATOM 241 CE MET A 15 -17.919 -1.194 -0.583 1.00 1.00 C ATOM 0 H MET A 15 -20.883 0.703 -4.948 1.00 1.00 H new ATOM 0 HA MET A 15 -20.023 -0.132 -2.913 1.00 1.00 H new ATOM 0 HB2 MET A 15 -18.326 0.270 -4.723 1.00 1.00 H new ATOM 0 HB3 MET A 15 -18.024 1.872 -4.078 1.00 1.00 H new ATOM 0 HG2 MET A 15 -16.309 0.278 -3.253 1.00 1.00 H new ATOM 0 HG3 MET A 15 -17.265 0.883 -1.915 1.00 1.00 H new ATOM 0 HE1 MET A 15 -17.972 -2.165 -0.090 1.00 1.00 H new ATOM 0 HE2 MET A 15 -17.052 -0.647 -0.214 1.00 1.00 H new ATOM 0 HE3 MET A 15 -18.825 -0.627 -0.366 1.00 1.00 H new ATOM 251 N ASN A 16 -20.785 1.555 -1.125 1.00 1.00 N ATOM 252 CA ASN A 16 -20.938 2.324 0.118 1.00 1.00 C ATOM 253 C ASN A 16 -19.585 2.530 0.803 1.00 1.00 C ATOM 254 O ASN A 16 -18.678 1.720 0.645 1.00 1.00 O ATOM 255 CB ASN A 16 -21.901 1.617 1.087 1.00 1.00 C ATOM 256 CG ASN A 16 -22.135 2.484 2.319 1.00 1.00 C ATOM 257 OD1 ASN A 16 -21.921 3.769 2.255 1.00 1.00 O flip ATOM 258 ND2 ASN A 16 -22.530 1.976 3.369 1.00 1.00 N flip ATOM 0 H ASN A 16 -21.538 0.892 -1.307 1.00 1.00 H new ATOM 0 HA ASN A 16 -21.353 3.296 -0.148 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -22.849 1.417 0.588 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -21.488 0.653 1.384 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -22.697 0.971 3.418 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -22.690 2.560 4.190 1.00 1.00 H new ATOM 265 N MET A 17 -19.465 3.649 1.523 1.00 1.00 N ATOM 266 CA MET A 17 -18.217 4.022 2.220 1.00 1.00 C ATOM 267 C MET A 17 -17.305 4.800 1.267 1.00 1.00 C ATOM 268 O MET A 17 -17.017 5.976 1.495 1.00 1.00 O ATOM 269 CB MET A 17 -17.451 2.799 2.793 1.00 1.00 C ATOM 270 CG MET A 17 -18.389 1.836 3.584 1.00 1.00 C ATOM 271 SD MET A 17 -18.371 0.183 2.831 1.00 1.00 S ATOM 272 CE MET A 17 -19.734 -0.540 3.782 1.00 1.00 C ATOM 0 H MET A 17 -20.222 4.323 1.643 1.00 1.00 H new ATOM 0 HA MET A 17 -18.502 4.644 3.068 1.00 1.00 H new ATOM 0 HB2 MET A 17 -16.978 2.254 1.977 1.00 1.00 H new ATOM 0 HB3 MET A 17 -16.653 3.147 3.449 1.00 1.00 H new ATOM 0 HG2 MET A 17 -18.066 1.774 4.623 1.00 1.00 H new ATOM 0 HG3 MET A 17 -19.405 2.230 3.590 1.00 1.00 H new ATOM 0 HE1 MET A 17 -19.890 -1.572 3.468 1.00 1.00 H new ATOM 0 HE2 MET A 17 -19.489 -0.517 4.844 1.00 1.00 H new ATOM 0 HE3 MET A 17 -20.644 0.034 3.607 1.00 1.00 H new ATOM 282 N THR A 18 -16.864 4.148 0.191 1.00 1.00 N ATOM 283 CA THR A 18 -15.999 4.807 -0.796 1.00 1.00 C ATOM 284 C THR A 18 -15.717 3.860 -1.977 1.00 1.00 C ATOM 285 O THR A 18 -15.747 2.642 -1.811 1.00 1.00 O ATOM 286 CB THR A 18 -14.685 5.282 -0.115 1.00 1.00 C ATOM 287 OG1 THR A 18 -14.493 6.660 -0.399 1.00 1.00 O ATOM 288 CG2 THR A 18 -13.455 4.497 -0.604 1.00 1.00 C ATOM 0 H THR A 18 -17.086 3.175 -0.021 1.00 1.00 H new ATOM 0 HA THR A 18 -16.508 5.685 -1.194 1.00 1.00 H new ATOM 0 HB THR A 18 -14.785 5.109 0.956 1.00 1.00 H new ATOM 0 HG1 THR A 18 -13.667 6.970 0.028 1.00 1.00 H new ATOM 0 HG21 THR A 18 -12.563 4.867 -0.098 1.00 1.00 H new ATOM 0 HG22 THR A 18 -13.586 3.438 -0.380 1.00 1.00 H new ATOM 0 HG23 THR A 18 -13.343 4.629 -1.680 1.00 1.00 H new ATOM 296 N PRO A 19 -15.436 4.384 -3.152 1.00 1.00 N ATOM 297 CA PRO A 19 -15.145 3.537 -4.351 1.00 1.00 C ATOM 298 C PRO A 19 -13.829 2.774 -4.198 1.00 1.00 C ATOM 299 O PRO A 19 -12.860 3.300 -3.651 1.00 1.00 O ATOM 300 CB PRO A 19 -15.077 4.552 -5.505 1.00 1.00 C ATOM 301 CG PRO A 19 -14.680 5.833 -4.850 1.00 1.00 C ATOM 302 CD PRO A 19 -15.352 5.821 -3.476 1.00 1.00 C ATOM 0 HA PRO A 19 -15.899 2.766 -4.511 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -14.350 4.249 -6.258 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -16.039 4.645 -6.009 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -13.597 5.905 -4.755 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -15.006 6.691 -5.438 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -14.766 6.366 -2.737 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -16.338 6.285 -3.506 1.00 1.00 H new ATOM 310 N ARG A 20 -13.800 1.536 -4.688 1.00 1.00 N ATOM 311 CA ARG A 20 -12.590 0.717 -4.595 1.00 1.00 C ATOM 312 C ARG A 20 -11.340 1.549 -4.865 1.00 1.00 C ATOM 313 O ARG A 20 -11.314 2.377 -5.776 1.00 1.00 O ATOM 314 CB ARG A 20 -12.651 -0.453 -5.591 1.00 1.00 C ATOM 315 CG ARG A 20 -12.670 0.062 -7.060 1.00 1.00 C ATOM 316 CD ARG A 20 -11.356 -0.277 -7.773 1.00 1.00 C ATOM 317 NE ARG A 20 -11.409 0.194 -9.150 1.00 1.00 N ATOM 318 CZ ARG A 20 -11.243 1.480 -9.438 1.00 1.00 C ATOM 319 NH1 ARG A 20 -11.304 1.884 -10.678 1.00 1.00 N ATOM 320 NH2 ARG A 20 -11.023 2.337 -8.480 1.00 1.00 N ATOM 0 H ARG A 20 -14.589 1.081 -5.148 1.00 1.00 H new ATOM 0 HA ARG A 20 -12.536 0.324 -3.580 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -11.791 -1.106 -5.442 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -13.542 -1.051 -5.400 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -13.506 -0.386 -7.596 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -12.827 1.141 -7.070 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -10.518 0.186 -7.252 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -11.187 -1.354 -7.753 1.00 1.00 H new ATOM 0 HE ARG A 20 -11.576 -0.473 -9.904 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -11.479 1.212 -11.425 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -11.177 2.871 -10.900 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -10.979 2.019 -7.512 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -10.895 3.325 -8.699 1.00 1.00 H new ATOM 334 N ARG A 21 -10.307 1.324 -4.059 1.00 1.00 N ATOM 335 CA ARG A 21 -9.050 2.058 -4.201 1.00 1.00 C ATOM 336 C ARG A 21 -8.689 2.213 -5.694 1.00 1.00 C ATOM 337 O ARG A 21 -8.620 1.215 -6.409 1.00 1.00 O ATOM 338 CB ARG A 21 -7.897 1.317 -3.455 1.00 1.00 C ATOM 339 CG ARG A 21 -8.456 0.168 -2.595 1.00 1.00 C ATOM 340 CD ARG A 21 -8.979 -0.984 -3.485 1.00 1.00 C ATOM 341 NE ARG A 21 -8.297 -2.230 -3.147 1.00 1.00 N ATOM 342 CZ ARG A 21 -8.346 -2.744 -1.921 1.00 1.00 C ATOM 343 NH1 ARG A 21 -7.732 -3.867 -1.665 1.00 1.00 N ATOM 344 NH2 ARG A 21 -9.012 -2.134 -0.978 1.00 1.00 N ATOM 0 H ARG A 21 -10.313 0.641 -3.301 1.00 1.00 H new ATOM 0 HA ARG A 21 -9.178 3.046 -3.759 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -7.183 0.923 -4.178 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -7.355 2.020 -2.823 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -7.677 -0.206 -1.930 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -9.263 0.540 -1.964 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -10.054 -1.100 -3.348 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -8.816 -0.745 -4.536 1.00 1.00 H new ATOM 0 HE ARG A 21 -7.769 -2.719 -3.870 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -7.217 -4.347 -2.404 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -7.767 -4.265 -0.726 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -9.497 -1.260 -1.180 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -9.047 -2.532 -0.039 1.00 1.00 H new ATOM 358 N PRO A 22 -8.447 3.412 -6.187 1.00 1.00 N ATOM 359 CA PRO A 22 -8.088 3.606 -7.620 1.00 1.00 C ATOM 360 C PRO A 22 -6.630 3.231 -7.873 1.00 1.00 C ATOM 361 O PRO A 22 -5.714 3.885 -7.375 1.00 1.00 O ATOM 362 CB PRO A 22 -8.330 5.099 -7.841 1.00 1.00 C ATOM 363 CG PRO A 22 -8.013 5.713 -6.521 1.00 1.00 C ATOM 364 CD PRO A 22 -8.475 4.700 -5.465 1.00 1.00 C ATOM 0 HA PRO A 22 -8.667 2.980 -8.299 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -7.690 5.495 -8.630 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -9.360 5.297 -8.137 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -6.945 5.913 -6.430 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -8.528 6.666 -6.400 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -7.811 4.690 -4.601 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -9.474 4.932 -5.097 1.00 1.00 H new ATOM 372 N GLY A 23 -6.429 2.168 -8.640 1.00 1.00 N ATOM 373 CA GLY A 23 -5.078 1.700 -8.945 1.00 1.00 C ATOM 374 C GLY A 23 -4.192 2.857 -9.389 1.00 1.00 C ATOM 375 O GLY A 23 -3.525 3.493 -8.572 1.00 1.00 O ATOM 0 H GLY A 23 -7.176 1.615 -9.061 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -4.646 1.222 -8.065 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -5.118 0.945 -9.730 1.00 1.00 H new ATOM 379 N LEU A 24 -4.196 3.126 -10.690 1.00 1.00 N ATOM 380 CA LEU A 24 -3.386 4.215 -11.232 1.00 1.00 C ATOM 381 C LEU A 24 -1.938 4.077 -10.767 1.00 1.00 C ATOM 382 O LEU A 24 -1.316 5.053 -10.343 1.00 1.00 O ATOM 383 CB LEU A 24 -3.951 5.558 -10.754 1.00 1.00 C ATOM 384 CG LEU A 24 -3.347 6.726 -11.571 1.00 1.00 C ATOM 385 CD1 LEU A 24 -4.220 7.020 -12.800 1.00 1.00 C ATOM 386 CD2 LEU A 24 -3.274 7.990 -10.702 1.00 1.00 C ATOM 0 H LEU A 24 -4.743 2.614 -11.382 1.00 1.00 H new ATOM 0 HA LEU A 24 -3.414 4.171 -12.321 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.036 5.559 -10.856 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.730 5.695 -9.695 1.00 1.00 H new ATOM 0 HG LEU A 24 -2.346 6.440 -11.894 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.785 7.843 -13.367 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.271 6.132 -13.431 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.224 7.293 -12.476 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -2.848 8.807 -11.284 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -4.276 8.263 -10.372 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -2.646 7.798 -9.832 1.00 1.00 H new ATOM 398 N THR A 25 -1.403 2.858 -10.852 1.00 1.00 N ATOM 399 CA THR A 25 -0.014 2.592 -10.443 1.00 1.00 C ATOM 400 C THR A 25 0.829 2.224 -11.661 1.00 1.00 C ATOM 401 O THR A 25 1.567 3.057 -12.183 1.00 1.00 O ATOM 402 CB THR A 25 0.045 1.445 -9.413 1.00 1.00 C ATOM 403 OG1 THR A 25 -0.661 0.325 -9.925 1.00 1.00 O ATOM 404 CG2 THR A 25 -0.575 1.862 -8.066 1.00 1.00 C ATOM 0 H THR A 25 -1.904 2.040 -11.198 1.00 1.00 H new ATOM 0 HA THR A 25 0.383 3.497 -9.983 1.00 1.00 H new ATOM 0 HB THR A 25 1.092 1.194 -9.241 1.00 1.00 H new ATOM 0 HG1 THR A 25 -0.060 -0.448 -9.969 1.00 1.00 H new ATOM 0 HG21 THR A 25 -0.516 1.029 -7.365 1.00 1.00 H new ATOM 0 HG22 THR A 25 -0.029 2.715 -7.663 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.619 2.137 -8.216 1.00 1.00 H new ATOM 412 N ARG A 26 0.705 0.979 -12.114 1.00 1.00 N ATOM 413 CA ARG A 26 1.458 0.517 -13.278 1.00 1.00 C ATOM 414 C ARG A 26 2.961 0.720 -13.079 1.00 1.00 C ATOM 415 O ARG A 26 3.393 1.615 -12.353 1.00 1.00 O ATOM 416 CB ARG A 26 0.994 1.270 -14.525 1.00 1.00 C ATOM 417 CG ARG A 26 -0.460 0.899 -14.829 1.00 1.00 C ATOM 418 CD ARG A 26 -0.970 1.736 -16.003 1.00 1.00 C ATOM 419 NE ARG A 26 -0.229 1.406 -17.219 1.00 1.00 N ATOM 420 CZ ARG A 26 -0.027 2.308 -18.179 1.00 1.00 C ATOM 421 NH1 ARG A 26 0.653 1.983 -19.245 1.00 1.00 N ATOM 422 NH2 ARG A 26 -0.512 3.515 -18.061 1.00 1.00 N ATOM 0 H ARG A 26 0.095 0.276 -11.697 1.00 1.00 H new ATOM 0 HA ARG A 26 1.272 -0.550 -13.404 1.00 1.00 H new ATOM 0 HB2 ARG A 26 1.082 2.345 -14.368 1.00 1.00 H new ATOM 0 HB3 ARG A 26 1.630 1.019 -15.373 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -0.533 -0.162 -15.068 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -1.081 1.071 -13.950 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.033 1.552 -16.155 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -0.859 2.797 -15.778 1.00 1.00 H new ATOM 0 HE ARG A 26 0.142 0.463 -17.336 1.00 1.00 H new ATOM 0 HH11 ARG A 26 1.029 1.040 -19.342 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.808 2.672 -19.981 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -1.048 3.770 -17.232 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.355 4.202 -18.798 1.00 1.00 H new ATOM 436 N LYS A 27 3.752 -0.124 -13.732 1.00 1.00 N ATOM 437 CA LYS A 27 5.208 -0.042 -13.631 1.00 1.00 C ATOM 438 C LYS A 27 5.657 -0.212 -12.173 1.00 1.00 C ATOM 439 O LYS A 27 4.949 0.209 -11.258 1.00 1.00 O ATOM 440 CB LYS A 27 5.687 1.314 -14.160 1.00 1.00 C ATOM 441 CG LYS A 27 4.992 1.617 -15.491 1.00 1.00 C ATOM 442 CD LYS A 27 5.657 2.820 -16.168 1.00 1.00 C ATOM 443 CE LYS A 27 5.143 2.952 -17.604 1.00 1.00 C ATOM 444 NZ LYS A 27 5.435 4.321 -18.116 1.00 1.00 N ATOM 0 H LYS A 27 3.412 -0.872 -14.336 1.00 1.00 H new ATOM 0 HA LYS A 27 5.644 -0.843 -14.228 1.00 1.00 H new ATOM 0 HB2 LYS A 27 5.466 2.098 -13.435 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.768 1.302 -14.297 1.00 1.00 H new ATOM 0 HG2 LYS A 27 5.045 0.746 -16.145 1.00 1.00 H new ATOM 0 HG3 LYS A 27 3.935 1.824 -15.320 1.00 1.00 H new ATOM 0 HD2 LYS A 27 5.440 3.730 -15.609 1.00 1.00 H new ATOM 0 HD3 LYS A 27 6.740 2.697 -16.169 1.00 1.00 H new ATOM 0 HE2 LYS A 27 5.618 2.206 -18.241 1.00 1.00 H new ATOM 0 HE3 LYS A 27 4.070 2.762 -17.636 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 5.085 4.409 -19.091 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 4.962 5.025 -17.514 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 6.462 4.486 -18.100 1.00 1.00 H new ATOM 458 N PRO A 28 6.808 -0.805 -11.923 1.00 1.00 N ATOM 459 CA PRO A 28 7.312 -0.998 -10.530 1.00 1.00 C ATOM 460 C PRO A 28 7.818 0.313 -9.929 1.00 1.00 C ATOM 461 O PRO A 28 8.266 1.203 -10.650 1.00 1.00 O ATOM 462 CB PRO A 28 8.444 -2.014 -10.703 1.00 1.00 C ATOM 463 CG PRO A 28 8.982 -1.729 -12.064 1.00 1.00 C ATOM 464 CD PRO A 28 7.765 -1.350 -12.914 1.00 1.00 C ATOM 0 HA PRO A 28 6.539 -1.339 -9.842 1.00 1.00 H new ATOM 0 HB2 PRO A 28 9.210 -1.892 -9.938 1.00 1.00 H new ATOM 0 HB3 PRO A 28 8.077 -3.037 -10.626 1.00 1.00 H new ATOM 0 HG2 PRO A 28 9.709 -0.918 -12.036 1.00 1.00 H new ATOM 0 HG3 PRO A 28 9.492 -2.600 -12.475 1.00 1.00 H new ATOM 0 HD2 PRO A 28 8.020 -0.611 -13.674 1.00 1.00 H new ATOM 0 HD3 PRO A 28 7.354 -2.215 -13.435 1.00 1.00 H new ATOM 472 N TYR A 29 7.741 0.426 -8.608 1.00 1.00 N ATOM 473 CA TYR A 29 8.193 1.633 -7.933 1.00 1.00 C ATOM 474 C TYR A 29 9.715 1.710 -7.940 1.00 1.00 C ATOM 475 O TYR A 29 10.286 2.714 -7.510 1.00 1.00 O ATOM 476 CB TYR A 29 7.693 1.645 -6.489 1.00 1.00 C ATOM 477 CG TYR A 29 7.956 3.002 -5.883 1.00 1.00 C ATOM 478 CD1 TYR A 29 7.020 4.029 -6.045 1.00 1.00 C ATOM 479 CD2 TYR A 29 9.130 3.232 -5.156 1.00 1.00 C ATOM 480 CE1 TYR A 29 7.256 5.287 -5.479 1.00 1.00 C ATOM 481 CE2 TYR A 29 9.368 4.491 -4.591 1.00 1.00 C ATOM 482 CZ TYR A 29 8.430 5.520 -4.752 1.00 1.00 C ATOM 483 OH TYR A 29 8.663 6.758 -4.189 1.00 1.00 O ATOM 0 H TYR A 29 7.373 -0.297 -7.989 1.00 1.00 H new ATOM 0 HA TYR A 29 7.790 2.495 -8.465 1.00 1.00 H new ATOM 0 HB2 TYR A 29 6.627 1.421 -6.459 1.00 1.00 H new ATOM 0 HB3 TYR A 29 8.198 0.871 -5.910 1.00 1.00 H new ATOM 0 HD1 TYR A 29 6.115 3.851 -6.607 1.00 1.00 H new ATOM 0 HD2 TYR A 29 9.852 2.439 -5.031 1.00 1.00 H new ATOM 0 HE1 TYR A 29 6.532 6.079 -5.603 1.00 1.00 H new ATOM 0 HE2 TYR A 29 10.274 4.669 -4.031 1.00 1.00 H new ATOM 0 HH TYR A 29 9.523 6.747 -3.719 1.00 1.00 H new ATOM 493 N GLN A 30 10.358 0.631 -8.414 1.00 1.00 N ATOM 494 CA GLN A 30 11.837 0.545 -8.469 1.00 1.00 C ATOM 495 C GLN A 30 12.476 1.425 -7.395 1.00 1.00 C ATOM 496 O GLN A 30 13.079 2.456 -7.689 1.00 1.00 O ATOM 497 CB GLN A 30 12.367 0.929 -9.869 1.00 1.00 C ATOM 498 CG GLN A 30 12.168 2.437 -10.163 1.00 1.00 C ATOM 499 CD GLN A 30 11.807 2.658 -11.633 1.00 1.00 C ATOM 500 OE1 GLN A 30 12.035 1.782 -12.470 1.00 1.00 O ATOM 501 NE2 GLN A 30 11.251 3.780 -11.996 1.00 1.00 N ATOM 0 H GLN A 30 9.881 -0.199 -8.767 1.00 1.00 H new ATOM 0 HA GLN A 30 12.115 -0.491 -8.274 1.00 1.00 H new ATOM 0 HB2 GLN A 30 13.426 0.682 -9.938 1.00 1.00 H new ATOM 0 HB3 GLN A 30 11.852 0.339 -10.627 1.00 1.00 H new ATOM 0 HG2 GLN A 30 11.379 2.836 -9.526 1.00 1.00 H new ATOM 0 HG3 GLN A 30 13.080 2.983 -9.921 1.00 1.00 H new ATOM 0 HE21 GLN A 30 11.063 4.504 -11.302 1.00 1.00 H new ATOM 0 HE22 GLN A 30 11.004 3.934 -12.974 1.00 1.00 H new ATOM 510 N PRO A 31 12.329 1.038 -6.156 1.00 1.00 N ATOM 511 CA PRO A 31 12.874 1.806 -4.998 1.00 1.00 C ATOM 512 C PRO A 31 14.346 2.159 -5.169 1.00 1.00 C ATOM 513 O PRO A 31 14.763 3.263 -4.830 1.00 1.00 O ATOM 514 CB PRO A 31 12.660 0.859 -3.806 1.00 1.00 C ATOM 515 CG PRO A 31 11.504 -0.004 -4.206 1.00 1.00 C ATOM 516 CD PRO A 31 11.619 -0.178 -5.719 1.00 1.00 C ATOM 0 HA PRO A 31 12.379 2.769 -4.877 1.00 1.00 H new ATOM 0 HB2 PRO A 31 13.551 0.262 -3.611 1.00 1.00 H new ATOM 0 HB3 PRO A 31 12.442 1.414 -2.894 1.00 1.00 H new ATOM 0 HG2 PRO A 31 11.541 -0.967 -3.698 1.00 1.00 H new ATOM 0 HG3 PRO A 31 10.556 0.462 -3.937 1.00 1.00 H new ATOM 0 HD2 PRO A 31 12.173 -1.080 -5.978 1.00 1.00 H new ATOM 0 HD3 PRO A 31 10.639 -0.260 -6.189 1.00 1.00 H new ATOM 524 N TYR A 32 15.115 1.214 -5.700 1.00 1.00 N ATOM 525 CA TYR A 32 16.554 1.422 -5.923 1.00 1.00 C ATOM 526 C TYR A 32 17.185 2.154 -4.724 1.00 1.00 C ATOM 527 O TYR A 32 17.012 3.358 -4.538 1.00 1.00 O ATOM 528 CB TYR A 32 16.773 2.189 -7.256 1.00 1.00 C ATOM 529 CG TYR A 32 16.876 3.683 -7.030 1.00 1.00 C ATOM 530 CD1 TYR A 32 18.133 4.276 -6.874 1.00 1.00 C ATOM 531 CD2 TYR A 32 15.718 4.466 -6.961 1.00 1.00 C ATOM 532 CE1 TYR A 32 18.236 5.652 -6.648 1.00 1.00 C ATOM 533 CE2 TYR A 32 15.819 5.844 -6.737 1.00 1.00 C ATOM 534 CZ TYR A 32 17.079 6.437 -6.581 1.00 1.00 C ATOM 535 OH TYR A 32 17.180 7.795 -6.354 1.00 1.00 O ATOM 0 H TYR A 32 14.773 0.296 -5.986 1.00 1.00 H new ATOM 0 HA TYR A 32 17.053 0.456 -6.007 1.00 1.00 H new ATOM 0 HB2 TYR A 32 17.682 1.830 -7.738 1.00 1.00 H new ATOM 0 HB3 TYR A 32 15.948 1.980 -7.937 1.00 1.00 H new ATOM 0 HD1 TYR A 32 19.025 3.670 -6.928 1.00 1.00 H new ATOM 0 HD2 TYR A 32 14.747 4.007 -7.080 1.00 1.00 H new ATOM 0 HE1 TYR A 32 19.207 6.109 -6.525 1.00 1.00 H new ATOM 0 HE2 TYR A 32 14.926 6.450 -6.684 1.00 1.00 H new ATOM 0 HH TYR A 32 16.284 8.191 -6.338 1.00 1.00 H new ATOM 545 N ALA A 33 17.921 1.415 -3.898 1.00 1.00 N ATOM 546 CA ALA A 33 18.555 2.014 -2.724 1.00 1.00 C ATOM 547 C ALA A 33 19.942 1.429 -2.501 1.00 1.00 C ATOM 548 O ALA A 33 20.148 0.656 -1.565 1.00 1.00 O ATOM 549 CB ALA A 33 17.693 1.759 -1.487 1.00 1.00 C ATOM 0 H ALA A 33 18.092 0.416 -4.015 1.00 1.00 H new ATOM 0 HA ALA A 33 18.651 3.086 -2.895 1.00 1.00 H new ATOM 0 HB1 ALA A 33 18.168 2.206 -0.614 1.00 1.00 H new ATOM 0 HB2 ALA A 33 16.708 2.203 -1.632 1.00 1.00 H new ATOM 0 HB3 ALA A 33 17.587 0.685 -1.332 1.00 1.00 H new ATOM 555 N PRO A 34 20.897 1.782 -3.324 1.00 1.00 N ATOM 556 CA PRO A 34 22.283 1.268 -3.172 1.00 1.00 C ATOM 557 C PRO A 34 22.806 1.544 -1.768 1.00 1.00 C ATOM 558 O PRO A 34 23.113 2.684 -1.420 1.00 1.00 O ATOM 559 CB PRO A 34 23.085 2.029 -4.245 1.00 1.00 C ATOM 560 CG PRO A 34 22.068 2.465 -5.253 1.00 1.00 C ATOM 561 CD PRO A 34 20.769 2.693 -4.475 1.00 1.00 C ATOM 0 HA PRO A 34 22.356 0.188 -3.302 1.00 1.00 H new ATOM 0 HB2 PRO A 34 23.606 2.884 -3.815 1.00 1.00 H new ATOM 0 HB3 PRO A 34 23.842 1.390 -4.699 1.00 1.00 H new ATOM 0 HG2 PRO A 34 22.386 3.378 -5.757 1.00 1.00 H new ATOM 0 HG3 PRO A 34 21.933 1.706 -6.023 1.00 1.00 H new ATOM 0 HD2 PRO A 34 20.668 3.731 -4.157 1.00 1.00 H new ATOM 0 HD3 PRO A 34 19.892 2.458 -5.078 1.00 1.00 H new ATOM 569 N ALA A 35 22.901 0.488 -0.964 1.00 1.00 N ATOM 570 CA ALA A 35 23.388 0.621 0.419 1.00 1.00 C ATOM 571 C ALA A 35 24.839 0.162 0.512 1.00 1.00 C ATOM 572 O ALA A 35 25.755 0.981 0.441 1.00 1.00 O ATOM 573 CB ALA A 35 22.508 -0.172 1.406 1.00 1.00 C ATOM 0 H ALA A 35 22.652 -0.463 -1.236 1.00 1.00 H new ATOM 0 HA ALA A 35 23.330 1.674 0.696 1.00 1.00 H new ATOM 0 HB1 ALA A 35 22.896 -0.052 2.417 1.00 1.00 H new ATOM 0 HB2 ALA A 35 21.485 0.202 1.363 1.00 1.00 H new ATOM 0 HB3 ALA A 35 22.520 -1.228 1.136 1.00 1.00 H new ATOM 579 N ARG A 36 25.056 -1.141 0.667 1.00 1.00 N ATOM 580 CA ARG A 36 26.422 -1.654 0.757 1.00 1.00 C ATOM 581 C ARG A 36 27.204 -0.880 1.815 1.00 1.00 C ATOM 582 O ARG A 36 27.835 0.134 1.516 1.00 1.00 O ATOM 583 CB ARG A 36 27.116 -1.511 -0.603 1.00 1.00 C ATOM 584 CG ARG A 36 26.508 -2.504 -1.598 1.00 1.00 C ATOM 585 CD ARG A 36 27.150 -2.316 -2.972 1.00 1.00 C ATOM 586 NE ARG A 36 26.586 -3.277 -3.916 1.00 1.00 N ATOM 587 CZ ARG A 36 26.743 -3.131 -5.228 1.00 1.00 C ATOM 588 NH1 ARG A 36 26.237 -4.012 -6.044 1.00 1.00 N ATOM 589 NH2 ARG A 36 27.396 -2.104 -5.699 1.00 1.00 N ATOM 0 H ARG A 36 24.323 -1.848 0.732 1.00 1.00 H new ATOM 0 HA ARG A 36 26.388 -2.706 1.039 1.00 1.00 H new ATOM 0 HB2 ARG A 36 27.003 -0.493 -0.975 1.00 1.00 H new ATOM 0 HB3 ARG A 36 28.185 -1.695 -0.498 1.00 1.00 H new ATOM 0 HG2 ARG A 36 26.665 -3.525 -1.249 1.00 1.00 H new ATOM 0 HG3 ARG A 36 25.431 -2.352 -1.666 1.00 1.00 H new ATOM 0 HD2 ARG A 36 26.979 -1.300 -3.328 1.00 1.00 H new ATOM 0 HD3 ARG A 36 28.229 -2.452 -2.901 1.00 1.00 H new ATOM 0 HE ARG A 36 26.061 -4.076 -3.561 1.00 1.00 H new ATOM 0 HH11 ARG A 36 25.722 -4.812 -5.676 1.00 1.00 H new ATOM 0 HH12 ARG A 36 26.356 -3.902 -7.051 1.00 1.00 H new ATOM 0 HH21 ARG A 36 27.787 -1.412 -5.060 1.00 1.00 H new ATOM 0 HH22 ARG A 36 27.515 -1.994 -6.706 1.00 1.00 H new ATOM 603 N ASP A 37 27.149 -1.362 3.053 1.00 1.00 N ATOM 604 CA ASP A 37 27.853 -0.701 4.153 1.00 1.00 C ATOM 605 C ASP A 37 29.353 -0.673 3.899 1.00 1.00 C ATOM 606 O ASP A 37 29.879 0.262 3.291 1.00 1.00 O ATOM 607 CB ASP A 37 27.572 -1.418 5.482 1.00 1.00 C ATOM 608 CG ASP A 37 28.380 -0.773 6.603 1.00 1.00 C ATOM 609 OD1 ASP A 37 28.928 0.292 6.376 1.00 1.00 O ATOM 610 OD2 ASP A 37 28.441 -1.358 7.673 1.00 1.00 O ATOM 0 H ASP A 37 26.631 -2.199 3.321 1.00 1.00 H new ATOM 0 HA ASP A 37 27.486 0.324 4.214 1.00 1.00 H new ATOM 0 HB2 ASP A 37 26.508 -1.368 5.714 1.00 1.00 H new ATOM 0 HB3 ASP A 37 27.830 -2.474 5.397 1.00 1.00 H new ATOM 615 N PHE A 38 30.033 -1.708 4.362 1.00 1.00 N ATOM 616 CA PHE A 38 31.483 -1.813 4.179 1.00 1.00 C ATOM 617 C PHE A 38 32.005 -3.143 4.730 1.00 1.00 C ATOM 618 O PHE A 38 33.184 -3.275 5.056 1.00 1.00 O ATOM 619 CB PHE A 38 32.210 -0.618 4.856 1.00 1.00 C ATOM 620 CG PHE A 38 33.344 -0.119 3.978 1.00 1.00 C ATOM 621 CD1 PHE A 38 33.125 0.942 3.087 1.00 1.00 C ATOM 622 CD2 PHE A 38 34.608 -0.720 4.050 1.00 1.00 C ATOM 623 CE1 PHE A 38 34.167 1.397 2.272 1.00 1.00 C ATOM 624 CE2 PHE A 38 35.650 -0.262 3.234 1.00 1.00 C ATOM 625 CZ PHE A 38 35.428 0.797 2.345 1.00 1.00 C ATOM 0 H PHE A 38 29.612 -2.488 4.867 1.00 1.00 H new ATOM 0 HA PHE A 38 31.693 -1.781 3.110 1.00 1.00 H new ATOM 0 HB2 PHE A 38 31.501 0.190 5.039 1.00 1.00 H new ATOM 0 HB3 PHE A 38 32.601 -0.925 5.826 1.00 1.00 H new ATOM 0 HD1 PHE A 38 32.152 1.408 3.030 1.00 1.00 H new ATOM 0 HD2 PHE A 38 34.779 -1.537 4.735 1.00 1.00 H new ATOM 0 HE1 PHE A 38 33.997 2.213 1.585 1.00 1.00 H new ATOM 0 HE2 PHE A 38 36.624 -0.725 3.290 1.00 1.00 H new ATOM 0 HZ PHE A 38 36.231 1.151 1.715 1.00 1.00 H new ATOM 635 N ALA A 39 31.117 -4.122 4.805 1.00 1.00 N ATOM 636 CA ALA A 39 31.478 -5.455 5.288 1.00 1.00 C ATOM 637 C ALA A 39 32.329 -5.393 6.568 1.00 1.00 C ATOM 638 O ALA A 39 33.440 -5.922 6.616 1.00 1.00 O ATOM 639 CB ALA A 39 32.222 -6.216 4.168 1.00 1.00 C ATOM 0 H ALA A 39 30.138 -4.023 4.538 1.00 1.00 H new ATOM 0 HA ALA A 39 30.563 -5.988 5.547 1.00 1.00 H new ATOM 0 HB1 ALA A 39 32.494 -7.210 4.522 1.00 1.00 H new ATOM 0 HB2 ALA A 39 31.574 -6.306 3.296 1.00 1.00 H new ATOM 0 HB3 ALA A 39 33.124 -5.669 3.894 1.00 1.00 H new ATOM 645 N ALA A 40 31.788 -4.753 7.605 1.00 1.00 N ATOM 646 CA ALA A 40 32.485 -4.633 8.896 1.00 1.00 C ATOM 647 C ALA A 40 33.813 -3.901 8.740 1.00 1.00 C ATOM 648 O ALA A 40 34.856 -4.357 9.208 1.00 1.00 O ATOM 649 CB ALA A 40 32.725 -6.017 9.517 1.00 1.00 C ATOM 0 H ALA A 40 30.870 -4.308 7.581 1.00 1.00 H new ATOM 0 HA ALA A 40 31.845 -4.052 9.560 1.00 1.00 H new ATOM 0 HB1 ALA A 40 33.241 -5.904 10.470 1.00 1.00 H new ATOM 0 HB2 ALA A 40 31.768 -6.514 9.679 1.00 1.00 H new ATOM 0 HB3 ALA A 40 33.336 -6.617 8.843 1.00 1.00 H new ATOM 655 N TYR A 41 33.744 -2.754 8.088 1.00 1.00 N ATOM 656 CA TYR A 41 34.929 -1.917 7.861 1.00 1.00 C ATOM 657 C TYR A 41 36.139 -2.773 7.486 1.00 1.00 C ATOM 658 O TYR A 41 37.269 -2.319 7.602 1.00 1.00 O ATOM 659 CB TYR A 41 35.234 -1.096 9.122 1.00 1.00 C ATOM 660 CG TYR A 41 36.440 -0.220 8.873 1.00 1.00 C ATOM 661 CD1 TYR A 41 36.327 0.908 8.051 1.00 1.00 C ATOM 662 CD2 TYR A 41 37.672 -0.543 9.454 1.00 1.00 C ATOM 663 CE1 TYR A 41 37.448 1.714 7.813 1.00 1.00 C ATOM 664 CE2 TYR A 41 38.791 0.263 9.216 1.00 1.00 C ATOM 665 CZ TYR A 41 38.679 1.391 8.396 1.00 1.00 C ATOM 666 OH TYR A 41 39.783 2.184 8.160 1.00 1.00 O ATOM 0 H TYR A 41 32.881 -2.372 7.702 1.00 1.00 H new ATOM 0 HA TYR A 41 34.721 -1.241 7.031 1.00 1.00 H new ATOM 0 HB2 TYR A 41 34.373 -0.482 9.386 1.00 1.00 H new ATOM 0 HB3 TYR A 41 35.422 -1.761 9.965 1.00 1.00 H new ATOM 0 HD1 TYR A 41 35.377 1.156 7.601 1.00 1.00 H new ATOM 0 HD2 TYR A 41 37.759 -1.414 10.086 1.00 1.00 H new ATOM 0 HE1 TYR A 41 37.362 2.585 7.180 1.00 1.00 H new ATOM 0 HE2 TYR A 41 39.741 0.014 9.665 1.00 1.00 H new ATOM 0 HH TYR A 41 40.556 1.820 8.640 1.00 1.00 H new ATOM 676 N ARG A 42 35.858 -4.000 7.031 1.00 1.00 N ATOM 677 CA ARG A 42 36.883 -4.985 6.606 1.00 1.00 C ATOM 678 C ARG A 42 38.318 -4.600 7.073 1.00 1.00 C ATOM 679 O ARG A 42 38.819 -3.543 6.692 1.00 1.00 O ATOM 680 CB ARG A 42 36.834 -5.118 5.056 1.00 1.00 C ATOM 681 CG ARG A 42 36.322 -6.511 4.644 1.00 1.00 C ATOM 682 CD ARG A 42 35.983 -6.510 3.152 1.00 1.00 C ATOM 683 NE ARG A 42 35.603 -7.853 2.719 1.00 1.00 N ATOM 684 CZ ARG A 42 36.500 -8.833 2.645 1.00 1.00 C ATOM 685 NH1 ARG A 42 36.126 -10.031 2.286 1.00 1.00 N ATOM 686 NH2 ARG A 42 37.752 -8.595 2.920 1.00 1.00 N ATOM 0 H ARG A 42 34.904 -4.349 6.943 1.00 1.00 H new ATOM 0 HA ARG A 42 36.653 -5.939 7.079 1.00 1.00 H new ATOM 0 HB2 ARG A 42 36.183 -4.349 4.641 1.00 1.00 H new ATOM 0 HB3 ARG A 42 37.828 -4.953 4.640 1.00 1.00 H new ATOM 0 HG2 ARG A 42 37.080 -7.266 4.855 1.00 1.00 H new ATOM 0 HG3 ARG A 42 35.440 -6.773 5.228 1.00 1.00 H new ATOM 0 HD2 ARG A 42 35.168 -5.813 2.958 1.00 1.00 H new ATOM 0 HD3 ARG A 42 36.842 -6.164 2.577 1.00 1.00 H new ATOM 0 HE ARG A 42 34.632 -8.043 2.469 1.00 1.00 H new ATOM 0 HH11 ARG A 42 35.148 -10.214 2.063 1.00 1.00 H new ATOM 0 HH12 ARG A 42 36.812 -10.784 2.229 1.00 1.00 H new ATOM 0 HH21 ARG A 42 38.045 -7.657 3.192 1.00 1.00 H new ATOM 0 HH22 ARG A 42 38.439 -9.347 2.863 1.00 1.00 H new ATOM 700 N PRO A 43 39.000 -5.418 7.868 1.00 1.00 N ATOM 701 CA PRO A 43 40.374 -5.083 8.356 1.00 1.00 C ATOM 702 C PRO A 43 41.205 -4.321 7.325 1.00 1.00 C ATOM 703 CB PRO A 43 40.979 -6.452 8.658 1.00 1.00 C ATOM 704 CG PRO A 43 39.819 -7.283 9.113 1.00 1.00 C ATOM 705 CD PRO A 43 38.575 -6.743 8.381 1.00 1.00 C ATOM 706 OXT PRO A 43 41.647 -4.937 6.372 1.00 1.00 O ATOM 0 HA PRO A 43 40.351 -4.416 9.218 1.00 1.00 H new ATOM 0 HB2 PRO A 43 41.452 -6.881 7.774 1.00 1.00 H new ATOM 0 HB3 PRO A 43 41.746 -6.385 9.429 1.00 1.00 H new ATOM 0 HG2 PRO A 43 39.980 -8.335 8.878 1.00 1.00 H new ATOM 0 HG3 PRO A 43 39.693 -7.214 10.193 1.00 1.00 H new ATOM 0 HD2 PRO A 43 38.272 -7.405 7.570 1.00 1.00 H new ATOM 0 HD3 PRO A 43 37.723 -6.654 9.056 1.00 1.00 H new TER 714 PRO A 43