USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ 154:sc= -0.0293 (180deg=-0.469) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.04 USER MOD Single : A 5 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.2!) USER MOD Single : A 7 GLN : amide:sc= -2.27 K(o=-2.3,f=-0.91) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -57:sc= 0.0163 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.342 -7.911 -3.346 1.00 0.00 N ATOM 2 CA GLU A 1 -5.283 -7.244 -4.283 1.00 0.00 C ATOM 3 C GLU A 1 -6.643 -7.020 -3.630 1.00 0.00 C ATOM 4 O GLU A 1 -7.683 -7.338 -4.208 1.00 0.00 O ATOM 5 CB GLU A 1 -5.431 -8.120 -5.529 1.00 0.00 C ATOM 6 CG GLU A 1 -5.906 -9.532 -5.226 1.00 0.00 C ATOM 7 CD GLU A 1 -7.173 -9.896 -5.978 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.282 -9.532 -7.167 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.054 -10.544 -5.376 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.627 -8.437 -3.888 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.872 -7.194 -2.757 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.868 -8.570 -2.737 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.886 -6.266 -4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.135 -7.648 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.471 -8.171 -6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.118 -10.240 -5.485 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.083 -9.630 -4.155 1.00 0.00 H new ATOM 18 N THR A 2 -6.627 -6.468 -2.422 1.00 0.00 N ATOM 19 CA THR A 2 -7.857 -6.198 -1.686 1.00 0.00 C ATOM 20 C THR A 2 -7.768 -4.865 -0.949 1.00 0.00 C ATOM 21 O THR A 2 -6.685 -4.439 -0.548 1.00 0.00 O ATOM 22 CB THR A 2 -8.139 -7.327 -0.691 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.115 -6.928 0.256 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.912 -7.771 0.075 1.00 0.00 C ATOM 0 H THR A 2 -5.775 -6.198 -1.931 1.00 0.00 H new ATOM 0 HA THR A 2 -8.676 -6.142 -2.403 1.00 0.00 H new ATOM 0 HB THR A 2 -8.492 -8.163 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.283 -7.663 0.882 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.182 -8.573 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.157 -8.131 -0.624 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.511 -6.929 0.640 1.00 0.00 H new ATOM 32 N PRO A 3 -8.912 -4.185 -0.758 1.00 0.00 N ATOM 33 CA PRO A 3 -8.960 -2.895 -0.063 1.00 0.00 C ATOM 34 C PRO A 3 -8.273 -2.948 1.297 1.00 0.00 C ATOM 35 O PRO A 3 -7.594 -2.003 1.698 1.00 0.00 O ATOM 36 CB PRO A 3 -10.462 -2.615 0.102 1.00 0.00 C ATOM 37 CG PRO A 3 -11.151 -3.896 -0.239 1.00 0.00 C ATOM 38 CD PRO A 3 -10.246 -4.614 -1.196 1.00 0.00 C ATOM 0 HA PRO A 3 -8.436 -2.118 -0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.693 -2.305 1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.785 -1.809 -0.557 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.326 -4.494 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.125 -3.706 -0.691 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.365 -5.696 -1.133 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.443 -4.332 -2.230 1.00 0.00 H new ATOM 46 N ALA A 4 -8.452 -4.062 2.003 1.00 0.00 N ATOM 47 CA ALA A 4 -7.850 -4.240 3.315 1.00 0.00 C ATOM 48 C ALA A 4 -6.334 -4.080 3.249 1.00 0.00 C ATOM 49 O ALA A 4 -5.711 -3.575 4.182 1.00 0.00 O ATOM 50 CB ALA A 4 -8.215 -5.603 3.882 1.00 0.00 C ATOM 0 H ALA A 4 -9.010 -4.854 1.685 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.242 -3.467 3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.758 -5.723 4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.298 -5.680 3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.851 -6.384 3.215 1.00 0.00 H new ATOM 56 N GLN A 5 -5.751 -4.513 2.137 1.00 0.00 N ATOM 57 CA GLN A 5 -4.308 -4.419 1.941 1.00 0.00 C ATOM 58 C GLN A 5 -3.914 -3.049 1.394 1.00 0.00 C ATOM 59 O GLN A 5 -2.751 -2.653 1.467 1.00 0.00 O ATOM 60 CB GLN A 5 -3.830 -5.517 0.988 1.00 0.00 C ATOM 61 CG GLN A 5 -3.864 -6.910 1.597 1.00 0.00 C ATOM 62 CD GLN A 5 -2.560 -7.660 1.411 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.792 -7.374 0.492 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.304 -8.626 2.284 1.00 0.00 N ATOM 0 H GLN A 5 -6.255 -4.933 1.356 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.829 -4.551 2.911 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.452 -5.506 0.093 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.811 -5.293 0.671 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.085 -6.832 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.675 -7.481 1.144 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.969 -8.829 3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.442 -9.166 2.209 1.00 0.00 H new ATOM 73 N ARG A 6 -4.889 -2.327 0.845 1.00 0.00 N ATOM 74 CA ARG A 6 -4.644 -1.004 0.288 1.00 0.00 C ATOM 75 C ARG A 6 -4.022 -0.085 1.330 1.00 0.00 C ATOM 76 O ARG A 6 -3.101 0.677 1.036 1.00 0.00 O ATOM 77 CB ARG A 6 -5.951 -0.396 -0.223 1.00 0.00 C ATOM 78 CG ARG A 6 -5.771 0.510 -1.429 1.00 0.00 C ATOM 79 CD ARG A 6 -5.040 1.793 -1.064 1.00 0.00 C ATOM 80 NE ARG A 6 -3.732 1.878 -1.709 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.557 2.181 -2.993 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.602 2.431 -3.771 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.333 2.235 -3.500 1.00 0.00 N ATOM 0 H ARG A 6 -5.857 -2.640 0.775 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.947 -1.109 -0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.639 -1.201 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.416 0.173 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.214 -0.019 -2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.746 0.754 -1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.645 2.651 -1.356 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.915 1.844 0.018 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.904 1.694 -1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.546 2.392 -3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.462 2.663 -4.754 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.526 2.044 -2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.198 2.467 -4.484 1.00 0.00 H new ATOM 97 N GLN A 7 -4.536 -0.165 2.550 1.00 0.00 N ATOM 98 CA GLN A 7 -4.038 0.657 3.648 1.00 0.00 C ATOM 99 C GLN A 7 -2.546 0.427 3.865 1.00 0.00 C ATOM 100 O GLN A 7 -1.806 1.355 4.193 1.00 0.00 O ATOM 101 CB GLN A 7 -4.807 0.348 4.934 1.00 0.00 C ATOM 102 CG GLN A 7 -4.929 1.537 5.871 1.00 0.00 C ATOM 103 CD GLN A 7 -5.691 2.693 5.251 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.922 2.717 5.262 1.00 0.00 O ATOM 105 NE2 GLN A 7 -4.961 3.658 4.707 1.00 0.00 N ATOM 0 H GLN A 7 -5.299 -0.792 2.806 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.191 1.704 3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.806 -0.003 4.675 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.309 -0.467 5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.432 1.224 6.786 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.932 1.875 6.155 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.943 3.597 4.721 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.418 4.461 4.275 1.00 0.00 H new ATOM 114 N ALA A 8 -2.112 -0.815 3.680 1.00 0.00 N ATOM 115 CA ALA A 8 -0.714 -1.167 3.854 1.00 0.00 C ATOM 116 C ALA A 8 0.143 -0.569 2.746 1.00 0.00 C ATOM 117 O ALA A 8 1.095 0.166 3.009 1.00 0.00 O ATOM 118 CB ALA A 8 -0.552 -2.680 3.893 1.00 0.00 C ATOM 0 H ALA A 8 -2.712 -1.594 3.409 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.375 -0.752 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.501 -2.930 4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.127 -3.086 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.913 -3.109 2.958 1.00 0.00 H new ATOM 124 N ARG A 9 -0.201 -0.893 1.504 1.00 0.00 N ATOM 125 CA ARG A 9 0.534 -0.393 0.351 1.00 0.00 C ATOM 126 C ARG A 9 0.465 1.128 0.265 1.00 0.00 C ATOM 127 O ARG A 9 1.278 1.758 -0.412 1.00 0.00 O ATOM 128 CB ARG A 9 -0.012 -1.013 -0.936 1.00 0.00 C ATOM 129 CG ARG A 9 -1.509 -0.823 -1.116 1.00 0.00 C ATOM 130 CD ARG A 9 -1.899 -0.845 -2.585 1.00 0.00 C ATOM 131 NE ARG A 9 -2.207 -2.196 -3.051 1.00 0.00 N ATOM 132 CZ ARG A 9 -2.237 -2.549 -4.334 1.00 0.00 C ATOM 133 NH1 ARG A 9 -1.980 -1.655 -5.281 1.00 0.00 N ATOM 134 NH2 ARG A 9 -2.525 -3.797 -4.670 1.00 0.00 N ATOM 0 H ARG A 9 -0.986 -1.501 1.271 1.00 0.00 H new ATOM 0 HA ARG A 9 1.579 -0.679 0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.506 -0.575 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.213 -2.079 -0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.044 -1.610 -0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.813 0.125 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.766 -0.202 -2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.086 -0.432 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.411 -2.910 -2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.758 -0.692 -5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.004 -1.931 -6.263 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.724 -4.487 -3.946 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.548 -4.068 -5.653 1.00 0.00 H new ATOM 148 N LEU A 10 -0.507 1.715 0.956 1.00 0.00 N ATOM 149 CA LEU A 10 -0.679 3.159 0.963 1.00 0.00 C ATOM 150 C LEU A 10 0.568 3.867 1.496 1.00 0.00 C ATOM 151 O LEU A 10 0.678 5.089 1.404 1.00 0.00 O ATOM 152 CB LEU A 10 -1.895 3.544 1.807 1.00 0.00 C ATOM 153 CG LEU A 10 -2.569 4.858 1.412 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.324 4.698 0.101 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.507 5.327 2.514 1.00 0.00 C ATOM 0 H LEU A 10 -1.189 1.208 1.520 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.838 3.479 -0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.631 2.743 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.587 3.611 2.850 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.796 5.613 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.797 5.643 -0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.629 4.407 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.088 3.929 0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.978 6.264 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.275 4.572 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.941 5.482 3.432 1.00 0.00 H new ATOM 167 N LEU A 11 1.498 3.092 2.063 1.00 0.00 N ATOM 168 CA LEU A 11 2.736 3.635 2.622 1.00 0.00 C ATOM 169 C LEU A 11 2.510 4.105 4.052 1.00 0.00 C ATOM 170 O LEU A 11 2.979 5.170 4.453 1.00 0.00 O ATOM 171 CB LEU A 11 3.276 4.787 1.764 1.00 0.00 C ATOM 172 CG LEU A 11 4.793 4.787 1.562 1.00 0.00 C ATOM 173 CD1 LEU A 11 5.209 3.659 0.629 1.00 0.00 C ATOM 174 CD2 LEU A 11 5.263 6.130 1.026 1.00 0.00 C ATOM 0 H LEU A 11 1.414 2.079 2.146 1.00 0.00 H new ATOM 0 HA LEU A 11 3.480 2.838 2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.794 4.749 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.986 5.731 2.226 1.00 0.00 H new ATOM 0 HG LEU A 11 5.267 4.622 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.291 3.676 0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.910 2.703 1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.724 3.790 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.344 6.109 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.780 6.329 0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.002 6.916 1.735 1.00 0.00 H new ATOM 185 N ARG A 12 1.784 3.297 4.818 1.00 0.00 N ATOM 186 CA ARG A 12 1.487 3.621 6.210 1.00 0.00 C ATOM 187 C ARG A 12 0.746 4.945 6.309 1.00 0.00 C ATOM 188 O ARG A 12 0.942 5.720 7.245 1.00 0.00 O ATOM 189 CB ARG A 12 2.775 3.684 7.023 1.00 0.00 C ATOM 190 CG ARG A 12 3.106 2.389 7.744 1.00 0.00 C ATOM 191 CD ARG A 12 3.385 1.261 6.764 1.00 0.00 C ATOM 192 NE ARG A 12 4.438 0.368 7.241 1.00 0.00 N ATOM 193 CZ ARG A 12 4.632 -0.865 6.779 1.00 0.00 C ATOM 194 NH1 ARG A 12 3.846 -1.355 5.829 1.00 0.00 N ATOM 195 NH2 ARG A 12 5.612 -1.611 7.269 1.00 0.00 N ATOM 0 H ARG A 12 1.390 2.412 4.498 1.00 0.00 H new ATOM 0 HA ARG A 12 0.848 2.836 6.614 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.601 3.941 6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.693 4.487 7.756 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.975 2.540 8.384 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.276 2.111 8.394 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.472 0.689 6.600 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.675 1.681 5.801 1.00 0.00 H new ATOM 0 HE ARG A 12 5.062 0.710 7.972 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.089 -0.786 5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.999 -2.301 5.478 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.218 -1.240 8.001 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.760 -2.556 6.914 1.00 0.00 H new ATOM 209 N MET A 13 -0.105 5.187 5.332 1.00 0.00 N ATOM 210 CA MET A 13 -0.894 6.412 5.279 1.00 0.00 C ATOM 211 C MET A 13 -2.248 6.216 5.956 1.00 0.00 C ATOM 212 O MET A 13 -3.292 6.534 5.386 1.00 0.00 O ATOM 213 CB MET A 13 -1.091 6.853 3.827 1.00 0.00 C ATOM 214 CG MET A 13 0.012 7.762 3.313 1.00 0.00 C ATOM 215 SD MET A 13 -0.281 8.323 1.625 1.00 0.00 S ATOM 216 CE MET A 13 -0.045 10.088 1.808 1.00 0.00 C ATOM 0 H MET A 13 -0.272 4.548 4.555 1.00 0.00 H new ATOM 0 HA MET A 13 -0.351 7.190 5.815 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.147 5.969 3.192 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.047 7.370 3.739 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.099 8.628 3.969 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.964 7.232 3.356 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.193 10.577 0.845 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.764 10.479 2.528 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.967 10.285 2.163 1.00 0.00 H new ATOM 226 N SER A 14 -2.222 5.691 7.177 1.00 0.00 N ATOM 227 CA SER A 14 -3.447 5.453 7.932 1.00 0.00 C ATOM 228 C SER A 14 -3.514 6.359 9.159 1.00 0.00 C ATOM 229 O SER A 14 -3.804 5.904 10.266 1.00 0.00 O ATOM 230 CB SER A 14 -3.530 3.986 8.358 1.00 0.00 C ATOM 231 OG SER A 14 -4.857 3.629 8.705 1.00 0.00 O ATOM 0 H SER A 14 -1.367 5.423 7.664 1.00 0.00 H new ATOM 0 HA SER A 14 -4.295 5.684 7.287 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.179 3.348 7.547 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.870 3.813 9.208 1.00 0.00 H new ATOM 0 HG SER A 14 -5.179 4.220 9.417 1.00 0.00 H new ATOM 237 N ALA A 15 -3.241 7.642 8.954 1.00 0.00 N ATOM 238 CA ALA A 15 -3.269 8.613 10.042 1.00 0.00 C ATOM 239 C ALA A 15 -4.174 9.793 9.703 1.00 0.00 C ATOM 240 O ALA A 15 -4.955 10.249 10.539 1.00 0.00 O ATOM 241 CB ALA A 15 -1.861 9.099 10.352 1.00 0.00 C ATOM 0 H ALA A 15 -2.998 8.035 8.045 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.675 8.119 10.925 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.897 9.823 11.166 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.241 8.253 10.647 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.435 9.570 9.466 1.00 0.00 H new ATOM 247 N TYR A 16 -4.065 10.280 8.474 1.00 0.00 N ATOM 248 CA TYR A 16 -4.873 11.407 8.023 1.00 0.00 C ATOM 249 C TYR A 16 -6.060 10.928 7.194 1.00 0.00 C ATOM 250 O TYR A 16 -5.914 10.081 6.313 1.00 0.00 O ATOM 251 CB TYR A 16 -4.020 12.376 7.201 1.00 0.00 C ATOM 252 CG TYR A 16 -4.332 13.832 7.466 1.00 0.00 C ATOM 253 CD1 TYR A 16 -5.618 14.328 7.290 1.00 0.00 C ATOM 254 CD2 TYR A 16 -3.342 14.709 7.889 1.00 0.00 C ATOM 255 CE1 TYR A 16 -5.907 15.658 7.531 1.00 0.00 C ATOM 256 CE2 TYR A 16 -3.623 16.039 8.132 1.00 0.00 C ATOM 257 CZ TYR A 16 -4.907 16.510 7.952 1.00 0.00 C ATOM 258 OH TYR A 16 -5.191 17.834 8.192 1.00 0.00 O ATOM 0 H TYR A 16 -3.425 9.912 7.770 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.253 11.925 8.903 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.967 12.193 7.417 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.168 12.168 6.141 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.404 13.664 6.960 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.335 14.345 8.030 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.912 16.029 7.390 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.841 16.707 8.461 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.377 18.296 8.483 1.00 0.00 H new ATOM 268 N ALA A 17 -7.237 11.476 7.483 1.00 0.00 N ATOM 269 CA ALA A 17 -8.449 11.105 6.764 1.00 0.00 C ATOM 270 C ALA A 17 -8.843 12.181 5.758 1.00 0.00 C ATOM 271 O ALA A 17 -8.275 13.273 5.749 1.00 0.00 O ATOM 272 CB ALA A 17 -9.587 10.856 7.744 1.00 0.00 C ATOM 0 H ALA A 17 -7.376 12.178 8.210 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.248 10.186 6.213 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.487 10.580 7.194 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.313 10.047 8.422 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.777 11.762 8.319 1.00 0.00 H new ATOM 278 N ALA A 18 -9.817 11.864 4.912 1.00 0.00 N ATOM 279 CA ALA A 18 -10.287 12.803 3.901 1.00 0.00 C ATOM 280 C ALA A 18 -11.796 13.006 3.999 1.00 0.00 C ATOM 281 O ALA A 18 -12.519 12.130 4.473 1.00 0.00 O ATOM 282 CB ALA A 18 -9.909 12.313 2.511 1.00 0.00 C ATOM 0 H ALA A 18 -10.296 10.964 4.907 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.805 13.764 4.081 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.266 13.023 1.765 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.825 12.225 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.365 11.339 2.332 1.00 0.00 H new ATOM 288 N LYS A 19 -12.262 14.165 3.547 1.00 0.00 N ATOM 289 CA LYS A 19 -13.685 14.482 3.585 1.00 0.00 C ATOM 290 C LYS A 19 -14.466 13.592 2.622 1.00 0.00 C ATOM 291 O LYS A 19 -14.252 13.633 1.410 1.00 0.00 O ATOM 292 CB LYS A 19 -13.910 15.956 3.237 1.00 0.00 C ATOM 293 CG LYS A 19 -14.439 16.781 4.398 1.00 0.00 C ATOM 294 CD LYS A 19 -13.874 18.191 4.385 1.00 0.00 C ATOM 295 CE LYS A 19 -14.823 19.179 5.045 1.00 0.00 C ATOM 296 NZ LYS A 19 -14.093 20.197 5.850 1.00 0.00 N ATOM 0 H LYS A 19 -11.676 14.900 3.150 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.048 14.297 4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.970 16.387 2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.612 16.021 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.527 16.824 4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.182 16.294 5.338 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.915 18.204 4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.685 18.499 3.357 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.417 19.679 4.280 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.520 18.640 5.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.775 20.851 6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.546 19.722 6.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.447 20.729 5.233 1.00 0.00 H new ATOM 310 N ARG A 20 -15.371 12.786 3.170 1.00 0.00 N ATOM 311 CA ARG A 20 -16.183 11.886 2.361 1.00 0.00 C ATOM 312 C ARG A 20 -17.644 12.327 2.358 1.00 0.00 C ATOM 313 O ARG A 20 -18.550 11.515 2.551 1.00 0.00 O ATOM 314 CB ARG A 20 -16.062 10.452 2.883 1.00 0.00 C ATOM 315 CG ARG A 20 -15.001 9.632 2.169 1.00 0.00 C ATOM 316 CD ARG A 20 -15.376 9.376 0.718 1.00 0.00 C ATOM 317 NE ARG A 20 -15.063 8.010 0.305 1.00 0.00 N ATOM 318 CZ ARG A 20 -13.842 7.598 -0.030 1.00 0.00 C ATOM 319 NH1 ARG A 20 -12.818 8.441 0.002 1.00 0.00 N ATOM 320 NH2 ARG A 20 -13.645 6.338 -0.395 1.00 0.00 N ATOM 0 H ARG A 20 -15.560 12.739 4.171 1.00 0.00 H new ATOM 0 HA ARG A 20 -15.815 11.921 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -15.832 10.480 3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -17.026 9.954 2.778 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.046 10.155 2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.867 8.681 2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.441 9.561 0.581 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.845 10.079 0.077 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.824 7.332 0.271 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.964 9.410 0.284 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.885 8.120 -0.256 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.429 5.685 -0.419 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.710 6.022 -0.652 1.00 0.00 H new ATOM 334 N GLN A 21 -17.864 13.620 2.136 1.00 0.00 N ATOM 335 CA GLN A 21 -19.213 14.179 2.106 1.00 0.00 C ATOM 336 C GLN A 21 -19.859 14.128 3.488 1.00 0.00 C ATOM 337 O GLN A 21 -20.065 15.162 4.125 1.00 0.00 O ATOM 338 CB GLN A 21 -20.082 13.429 1.093 1.00 0.00 C ATOM 339 CG GLN A 21 -21.428 14.090 0.840 1.00 0.00 C ATOM 340 CD GLN A 21 -21.476 14.824 -0.487 1.00 0.00 C ATOM 341 OE1 GLN A 21 -20.595 15.623 -0.799 1.00 0.00 O ATOM 342 NE2 GLN A 21 -22.511 14.554 -1.274 1.00 0.00 N ATOM 0 H GLN A 21 -17.123 14.302 1.974 1.00 0.00 H new ATOM 0 HA GLN A 21 -19.136 15.223 1.802 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -19.541 13.352 0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -20.247 12.412 1.450 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -22.211 13.332 0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -21.642 14.791 1.647 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -23.219 13.883 -0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -22.598 15.017 -2.179 1.00 0.00 H new ATOM 351 N ALA A 22 -20.178 12.922 3.946 1.00 0.00 N ATOM 352 CA ALA A 22 -20.800 12.740 5.251 1.00 0.00 C ATOM 353 C ALA A 22 -19.773 12.859 6.371 1.00 0.00 C ATOM 354 O ALA A 22 -18.567 12.793 6.132 1.00 0.00 O ATOM 355 CB ALA A 22 -21.500 11.391 5.317 1.00 0.00 C ATOM 0 H ALA A 22 -20.016 12.056 3.432 1.00 0.00 H new ATOM 0 HA ALA A 22 -21.539 13.529 5.387 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -21.961 11.268 6.297 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -22.269 11.342 4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -20.773 10.595 5.155 1.00 0.00 H new ATOM 361 N SER A 23 -20.259 13.035 7.596 1.00 0.00 N ATOM 362 CA SER A 23 -19.382 13.164 8.754 1.00 0.00 C ATOM 363 C SER A 23 -19.668 12.069 9.777 1.00 0.00 C ATOM 364 O SER A 23 -19.141 12.161 10.905 1.00 0.00 O ATOM 365 CB SER A 23 -19.557 14.539 9.402 1.00 0.00 C ATOM 366 OG SER A 23 -20.870 14.701 9.910 1.00 0.00 O ATOM 367 OXT SER A 23 -20.418 11.128 9.440 1.00 0.00 O ATOM 0 H SER A 23 -21.254 13.091 7.812 1.00 0.00 H new ATOM 0 HA SER A 23 -18.352 13.059 8.412 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.834 14.659 10.209 1.00 0.00 H new ATOM 0 HB3 SER A 23 -19.349 15.319 8.669 1.00 0.00 H new ATOM 0 HG SER A 23 -20.955 15.587 10.320 1.00 0.00 H new TER 373 SER A 23