USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -147:sc= -0.451 (180deg=-2.27!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.52! C(o=-2.5!,f=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.052) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.142 -3.317 10.283 1.00 0.00 N ATOM 2 CA ARG A 1 -7.679 -2.649 9.080 1.00 0.00 C ATOM 3 C ARG A 1 -7.874 -3.555 7.861 1.00 0.00 C ATOM 4 O ARG A 1 -8.725 -4.444 7.874 1.00 0.00 O ATOM 5 CB ARG A 1 -6.200 -2.270 9.191 1.00 0.00 C ATOM 6 CG ARG A 1 -5.899 -1.641 10.552 1.00 0.00 C ATOM 7 CD ARG A 1 -4.497 -2.019 11.033 1.00 0.00 C ATOM 8 NE ARG A 1 -3.578 -2.127 9.877 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.441 -2.835 9.886 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.076 -3.503 10.987 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.669 -2.876 8.790 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.532 -2.614 10.942 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.881 -4.006 10.035 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.346 -3.811 10.734 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.267 -1.739 8.961 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.582 -3.157 9.051 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.939 -1.571 8.397 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.983 -0.557 10.482 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.639 -1.972 11.281 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.129 -1.268 11.732 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.531 -2.966 11.571 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.826 -1.631 9.021 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.664 -3.473 11.820 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.210 -4.042 10.993 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.948 -2.368 7.950 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.803 -3.415 8.796 1.00 0.00 H new ATOM 22 N GLY A 2 -7.074 -3.298 6.837 1.00 0.00 N ATOM 23 CA GLY A 2 -7.148 -4.078 5.614 1.00 0.00 C ATOM 24 C GLY A 2 -8.557 -4.032 5.018 1.00 0.00 C ATOM 25 O GLY A 2 -9.249 -5.048 4.974 1.00 0.00 O ATOM 0 H GLY A 2 -6.370 -2.560 6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.430 -3.694 4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.870 -5.112 5.820 1.00 0.00 H new ATOM 29 N LEU A 3 -8.941 -2.843 4.578 1.00 0.00 N ATOM 30 CA LEU A 3 -10.254 -2.652 3.987 1.00 0.00 C ATOM 31 C LEU A 3 -10.099 -2.346 2.496 1.00 0.00 C ATOM 32 O LEU A 3 -11.082 -2.064 1.812 1.00 0.00 O ATOM 33 CB LEU A 3 -11.036 -1.583 4.756 1.00 0.00 C ATOM 34 CG LEU A 3 -12.230 -2.086 5.571 1.00 0.00 C ATOM 35 CD1 LEU A 3 -12.337 -1.337 6.901 1.00 0.00 C ATOM 36 CD2 LEU A 3 -13.524 -1.998 4.759 1.00 0.00 C ATOM 0 H LEU A 3 -8.365 -2.002 4.619 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.844 -3.565 4.065 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.349 -1.073 5.431 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.394 -0.839 4.044 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.067 -3.138 5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.193 -1.712 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.427 -1.493 7.480 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.467 -0.272 6.709 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.357 -2.361 5.361 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.706 -0.961 4.476 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.432 -2.609 3.861 1.00 0.00 H new ATOM 47 N ARG A 4 -8.859 -2.412 2.037 1.00 0.00 N ATOM 48 CA ARG A 4 -8.562 -2.146 0.640 1.00 0.00 C ATOM 49 C ARG A 4 -8.371 -0.645 0.415 1.00 0.00 C ATOM 50 O ARG A 4 -8.200 -0.201 -0.721 1.00 0.00 O ATOM 51 CB ARG A 4 -9.685 -2.653 -0.268 1.00 0.00 C ATOM 52 CG ARG A 4 -9.117 -3.332 -1.514 1.00 0.00 C ATOM 53 CD ARG A 4 -8.048 -2.461 -2.177 1.00 0.00 C ATOM 54 NE ARG A 4 -8.688 -1.330 -2.887 1.00 0.00 N ATOM 55 CZ ARG A 4 -8.013 -0.320 -3.450 1.00 0.00 C ATOM 56 NH1 ARG A 4 -6.673 -0.292 -3.392 1.00 0.00 N ATOM 57 NH2 ARG A 4 -8.675 0.664 -4.072 1.00 0.00 N ATOM 0 H ARG A 4 -8.047 -2.646 2.608 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.642 -2.674 0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.311 -3.357 0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.324 -1.820 -0.562 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.688 -4.296 -1.243 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.921 -3.529 -2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.356 -2.084 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.464 -3.058 -2.878 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.706 -1.320 -2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.167 -1.041 -2.919 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.160 0.478 -3.821 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.694 0.644 -4.117 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.160 1.433 -4.501 1.00 0.00 H new ATOM 68 N ARG A 5 -8.409 0.096 1.513 1.00 0.00 N ATOM 69 CA ARG A 5 -8.243 1.540 1.448 1.00 0.00 C ATOM 70 C ARG A 5 -8.393 2.152 2.842 1.00 0.00 C ATOM 71 O ARG A 5 -7.659 3.072 3.201 1.00 0.00 O ATOM 72 CB ARG A 5 -9.272 2.170 0.508 1.00 0.00 C ATOM 73 CG ARG A 5 -9.180 3.697 0.540 1.00 0.00 C ATOM 74 CD ARG A 5 -10.347 4.333 -0.216 1.00 0.00 C ATOM 75 NE ARG A 5 -10.089 5.774 -0.426 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.317 6.265 -1.406 1.00 0.00 C ATOM 77 NH1 ARG A 5 -8.725 5.431 -2.273 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.138 7.587 -1.521 1.00 0.00 N ATOM 0 H ARG A 5 -8.552 -0.275 2.452 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.244 1.744 1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.108 1.813 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.275 1.856 0.798 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.180 4.043 1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.237 4.017 0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.483 3.836 -1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.271 4.199 0.346 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.526 6.436 0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.862 4.424 -2.187 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.137 5.804 -3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.589 8.222 -0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.550 7.959 -2.267 1.00 0.00 H new ATOM 89 N LEU A 6 -9.348 1.618 3.589 1.00 0.00 N ATOM 90 CA LEU A 6 -9.603 2.103 4.936 1.00 0.00 C ATOM 91 C LEU A 6 -8.528 1.559 5.881 1.00 0.00 C ATOM 92 O LEU A 6 -8.484 1.927 7.053 1.00 0.00 O ATOM 93 CB LEU A 6 -11.032 1.761 5.366 1.00 0.00 C ATOM 94 CG LEU A 6 -12.151 2.457 4.588 1.00 0.00 C ATOM 95 CD1 LEU A 6 -13.434 1.625 4.614 1.00 0.00 C ATOM 96 CD2 LEU A 6 -12.377 3.878 5.107 1.00 0.00 C ATOM 0 H LEU A 6 -9.954 0.855 3.288 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.536 3.190 4.970 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.169 0.683 5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.142 2.009 6.422 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.843 2.541 3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -14.214 2.141 4.054 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.246 0.652 4.161 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.758 1.488 5.646 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.177 4.350 4.537 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.655 3.841 6.160 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.460 4.457 4.994 1.00 0.00 H new ATOM 107 N GLY A 7 -7.692 0.689 5.333 1.00 0.00 N ATOM 108 CA GLY A 7 -6.620 0.091 6.114 1.00 0.00 C ATOM 109 C GLY A 7 -5.491 -0.400 5.207 1.00 0.00 C ATOM 110 O GLY A 7 -4.316 -0.196 5.509 1.00 0.00 O ATOM 0 H GLY A 7 -7.734 0.384 4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.230 0.821 6.823 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.011 -0.742 6.698 1.00 0.00 H new ATOM 114 N ARG A 8 -5.885 -1.036 4.113 1.00 0.00 N ATOM 115 CA ARG A 8 -4.920 -1.556 3.161 1.00 0.00 C ATOM 116 C ARG A 8 -4.489 -0.458 2.187 1.00 0.00 C ATOM 117 O ARG A 8 -4.383 -0.696 0.985 1.00 0.00 O ATOM 118 CB ARG A 8 -5.504 -2.729 2.370 1.00 0.00 C ATOM 119 CG ARG A 8 -4.411 -3.730 1.986 1.00 0.00 C ATOM 120 CD ARG A 8 -4.829 -4.554 0.767 1.00 0.00 C ATOM 121 NE ARG A 8 -5.337 -5.874 1.199 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.812 -6.808 0.361 1.00 0.00 C ATOM 123 NH1 ARG A 8 -5.846 -6.570 -0.957 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.252 -7.979 0.843 1.00 0.00 N ATOM 0 H ARG A 8 -6.860 -1.203 3.865 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.055 -1.906 3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.268 -3.230 2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.994 -2.357 1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.485 -3.198 1.770 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.209 -4.394 2.827 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.599 -4.024 0.206 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.979 -4.684 0.097 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.326 -6.088 2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.511 -5.679 -1.323 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.207 -7.280 -1.594 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.226 -8.160 1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.613 -8.689 0.206 1.00 0.00 H new ATOM 135 N LYS A 9 -4.253 0.721 2.743 1.00 0.00 N ATOM 136 CA LYS A 9 -3.836 1.858 1.938 1.00 0.00 C ATOM 137 C LYS A 9 -2.911 2.751 2.767 1.00 0.00 C ATOM 138 O LYS A 9 -1.855 3.168 2.292 1.00 0.00 O ATOM 139 CB LYS A 9 -5.054 2.591 1.374 1.00 0.00 C ATOM 140 CG LYS A 9 -4.693 4.018 0.960 1.00 0.00 C ATOM 141 CD LYS A 9 -3.668 4.018 -0.175 1.00 0.00 C ATOM 142 CE LYS A 9 -3.115 5.424 -0.414 1.00 0.00 C ATOM 143 NZ LYS A 9 -2.519 5.524 -1.765 1.00 0.00 N ATOM 0 H LYS A 9 -4.342 0.914 3.741 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.266 1.523 1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.444 2.047 0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.847 2.615 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.592 4.547 0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.291 4.558 1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.851 3.338 0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.132 3.645 -1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.914 6.158 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.363 5.659 0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.148 6.485 -1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.744 4.837 -1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.246 5.321 -2.481 1.00 0.00 H new ATOM 153 N ILE A 10 -3.340 3.019 3.991 1.00 0.00 N ATOM 154 CA ILE A 10 -2.565 3.857 4.890 1.00 0.00 C ATOM 155 C ILE A 10 -1.132 3.320 4.970 1.00 0.00 C ATOM 156 O ILE A 10 -0.178 4.044 4.691 1.00 0.00 O ATOM 157 CB ILE A 10 -3.256 3.969 6.250 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.705 4.434 6.091 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.464 4.874 7.195 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.509 4.166 7.364 1.00 0.00 C ATOM 0 H ILE A 10 -4.215 2.670 4.382 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.505 4.875 4.505 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.283 2.978 6.702 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.726 5.499 5.861 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.166 3.917 5.250 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.977 4.936 8.155 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.466 4.461 7.343 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.383 5.871 6.761 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.535 4.506 7.224 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.506 3.097 7.578 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.059 4.704 8.198 1.00 0.00 H new ATOM 171 N ALA A 11 -1.030 2.056 5.356 1.00 0.00 N ATOM 172 CA ALA A 11 0.269 1.416 5.477 1.00 0.00 C ATOM 173 C ALA A 11 0.691 0.867 4.112 1.00 0.00 C ATOM 174 O ALA A 11 0.705 1.596 3.122 1.00 0.00 O ATOM 175 CB ALA A 11 0.202 0.325 6.549 1.00 0.00 C ATOM 0 H ALA A 11 -1.824 1.459 5.588 1.00 0.00 H new ATOM 0 HA ALA A 11 1.025 2.136 5.791 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.176 -0.156 6.640 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.074 0.770 7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.544 -0.418 6.266 1.00 0.00 H new ATOM 181 N HIS A 12 1.022 -0.416 4.103 1.00 0.00 N ATOM 182 CA HIS A 12 1.445 -1.072 2.876 1.00 0.00 C ATOM 183 C HIS A 12 2.487 -0.208 2.165 1.00 0.00 C ATOM 184 O HIS A 12 2.173 0.874 1.676 1.00 0.00 O ATOM 185 CB HIS A 12 0.239 -1.394 1.992 1.00 0.00 C ATOM 186 CG HIS A 12 -0.154 -2.853 1.996 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.502 -3.804 2.759 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.141 -3.512 1.325 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.072 -4.979 2.547 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.091 -4.796 1.658 1.00 0.00 N ATOM 0 H HIS A 12 1.006 -1.019 4.925 1.00 0.00 H new ATOM 0 HA HIS A 12 1.916 -2.026 3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.611 -0.798 2.324 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.460 -1.091 0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.845 -3.065 0.638 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.216 -5.917 2.998 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.712 -5.525 1.307 1.00 0.00 H new ATOM 197 N GLY A 13 3.708 -0.720 2.131 1.00 0.00 N ATOM 198 CA GLY A 13 4.799 -0.009 1.488 1.00 0.00 C ATOM 199 C GLY A 13 5.642 0.753 2.516 1.00 0.00 C ATOM 200 O GLY A 13 6.657 1.353 2.169 1.00 0.00 O ATOM 0 H GLY A 13 3.966 -1.619 2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.429 -0.715 0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.399 0.689 0.752 1.00 0.00 H new ATOM 204 N VAL A 14 5.187 0.700 3.759 1.00 0.00 N ATOM 205 CA VAL A 14 5.883 1.377 4.839 1.00 0.00 C ATOM 206 C VAL A 14 6.009 0.428 6.033 1.00 0.00 C ATOM 207 O VAL A 14 7.080 0.310 6.626 1.00 0.00 O ATOM 208 CB VAL A 14 5.168 2.683 5.188 1.00 0.00 C ATOM 209 CG1 VAL A 14 4.111 2.458 6.273 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.166 3.761 5.611 1.00 0.00 C ATOM 0 H VAL A 14 4.345 0.199 4.042 1.00 0.00 H new ATOM 0 HA VAL A 14 6.892 1.648 4.530 1.00 0.00 H new ATOM 0 HB VAL A 14 4.658 3.034 4.291 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.618 3.403 6.502 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.372 1.740 5.918 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.590 2.071 7.173 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.630 4.678 5.853 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.719 3.422 6.487 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.862 3.953 4.795 1.00 0.00 H new ATOM 220 N LYS A 15 4.899 -0.225 6.349 1.00 0.00 N ATOM 221 CA LYS A 15 4.873 -1.159 7.461 1.00 0.00 C ATOM 222 C LYS A 15 5.701 -2.396 7.102 1.00 0.00 C ATOM 223 O LYS A 15 6.294 -3.024 7.978 1.00 0.00 O ATOM 224 CB LYS A 15 3.429 -1.481 7.855 1.00 0.00 C ATOM 225 CG LYS A 15 3.368 -2.727 8.743 1.00 0.00 C ATOM 226 CD LYS A 15 3.817 -2.405 10.169 1.00 0.00 C ATOM 227 CE LYS A 15 3.613 -3.609 11.091 1.00 0.00 C ATOM 228 NZ LYS A 15 3.233 -3.163 12.450 1.00 0.00 N ATOM 0 H LYS A 15 4.013 -0.125 5.854 1.00 0.00 H new ATOM 0 HA LYS A 15 5.330 -0.713 8.344 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.994 -0.632 8.383 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.830 -1.639 6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.351 -3.118 8.758 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.004 -3.508 8.325 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.868 -2.117 10.167 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.254 -1.552 10.548 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.837 -4.258 10.685 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.529 -4.198 11.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.098 -3.993 13.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.986 -2.562 12.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.347 -2.621 12.402 1.00 0.00 H new ATOM 238 N LYS A 16 5.716 -2.706 5.816 1.00 0.00 N ATOM 239 CA LYS A 16 6.463 -3.855 5.330 1.00 0.00 C ATOM 240 C LYS A 16 7.671 -3.369 4.526 1.00 0.00 C ATOM 241 O LYS A 16 8.736 -3.983 4.568 1.00 0.00 O ATOM 242 CB LYS A 16 5.546 -4.801 4.554 1.00 0.00 C ATOM 243 CG LYS A 16 4.190 -4.147 4.279 1.00 0.00 C ATOM 244 CD LYS A 16 3.387 -3.982 5.571 1.00 0.00 C ATOM 245 CE LYS A 16 2.270 -5.022 5.659 1.00 0.00 C ATOM 246 NZ LYS A 16 2.243 -5.644 7.001 1.00 0.00 N ATOM 0 H LYS A 16 5.223 -2.182 5.093 1.00 0.00 H new ATOM 0 HA LYS A 16 6.850 -4.439 6.165 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.018 -5.079 3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.402 -5.720 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.340 -3.173 3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.626 -4.755 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.050 -4.082 6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.960 -2.980 5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.309 -4.551 5.451 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.419 -5.789 4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.598 -6.460 6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.200 -5.962 7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.912 -4.948 7.700 1.00 0.00 H new ATOM 256 N TYR A 17 7.465 -2.274 3.812 1.00 0.00 N ATOM 257 CA TYR A 17 8.522 -1.700 3.000 1.00 0.00 C ATOM 258 C TYR A 17 9.374 -0.724 3.815 1.00 0.00 C ATOM 259 O TYR A 17 10.513 -1.030 4.165 1.00 0.00 O ATOM 260 CB TYR A 17 7.822 -0.930 1.877 1.00 0.00 C ATOM 261 CG TYR A 17 7.527 -1.774 0.636 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.860 -2.976 0.761 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.924 -1.333 -0.609 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.581 -3.770 -0.407 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.646 -2.129 -1.779 1.00 0.00 C ATOM 266 CZ TYR A 17 6.987 -3.308 -1.619 1.00 0.00 C ATOM 267 OH TYR A 17 6.723 -4.057 -2.722 1.00 0.00 O ATOM 0 H TYR A 17 6.580 -1.768 3.779 1.00 0.00 H new ATOM 0 HA TYR A 17 9.182 -2.482 2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.886 -0.523 2.258 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.444 -0.083 1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.547 -3.321 1.735 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.443 -0.391 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.060 -4.712 -0.322 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.954 -1.797 -2.759 1.00 0.00 H new ATOM 0 HH TYR A 17 7.070 -3.602 -3.517 1.00 0.00 H new ATOM 276 N GLY A 18 8.788 0.432 4.095 1.00 0.00 N ATOM 277 CA GLY A 18 9.477 1.453 4.864 1.00 0.00 C ATOM 278 C GLY A 18 9.477 2.791 4.122 1.00 0.00 C ATOM 279 O GLY A 18 9.290 3.843 4.730 1.00 0.00 O ATOM 0 H GLY A 18 7.844 0.683 3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.994 1.571 5.834 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.503 1.139 5.055 1.00 0.00 H new ATOM 283 N PRO A 19 9.694 2.706 2.782 1.00 0.00 N ATOM 284 CA PRO A 19 9.720 3.896 1.951 1.00 0.00 C ATOM 285 C PRO A 19 8.308 4.435 1.721 1.00 0.00 C ATOM 286 O PRO A 19 7.888 5.385 2.382 1.00 0.00 O ATOM 287 CB PRO A 19 10.407 3.463 0.665 1.00 0.00 C ATOM 288 CG PRO A 19 10.322 1.946 0.638 1.00 0.00 C ATOM 289 CD PRO A 19 9.921 1.477 2.027 1.00 0.00 C ATOM 0 HA PRO A 19 10.258 4.722 2.416 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.916 3.897 -0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.445 3.797 0.645 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.592 1.618 -0.101 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.281 1.515 0.352 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.022 0.861 1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.705 0.872 2.482 1.00 0.00 H new ATOM 294 N THR A 20 7.613 3.809 0.784 1.00 0.00 N ATOM 295 CA THR A 20 6.258 4.215 0.459 1.00 0.00 C ATOM 296 C THR A 20 5.622 4.948 1.641 1.00 0.00 C ATOM 297 O THR A 20 4.851 4.361 2.399 1.00 0.00 O ATOM 298 CB THR A 20 5.481 2.969 0.030 1.00 0.00 C ATOM 299 OG1 THR A 20 5.346 3.114 -1.382 1.00 0.00 O ATOM 300 CG2 THR A 20 4.039 2.969 0.542 1.00 0.00 C ATOM 0 H THR A 20 7.964 3.022 0.239 1.00 0.00 H new ATOM 0 HA THR A 20 6.247 4.925 -0.368 1.00 0.00 H new ATOM 0 HB THR A 20 5.995 2.079 0.394 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.855 2.347 -1.744 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.534 2.062 0.208 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.040 3.004 1.631 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.514 3.841 0.152 1.00 0.00 H new ATOM 308 N VAL A 21 5.971 6.219 1.765 1.00 0.00 N ATOM 309 CA VAL A 21 5.444 7.039 2.844 1.00 0.00 C ATOM 310 C VAL A 21 4.033 7.506 2.482 1.00 0.00 C ATOM 311 O VAL A 21 3.176 6.692 2.139 1.00 0.00 O ATOM 312 CB VAL A 21 6.401 8.198 3.135 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.732 7.686 3.687 1.00 0.00 C ATOM 314 CG2 VAL A 21 6.619 9.056 1.886 1.00 0.00 C ATOM 0 H VAL A 21 6.613 6.702 1.136 1.00 0.00 H new ATOM 0 HA VAL A 21 5.368 6.458 3.763 1.00 0.00 H new ATOM 0 HB VAL A 21 5.942 8.827 3.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.393 8.530 3.885 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.555 7.139 4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.198 7.024 2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.303 9.872 2.120 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.045 8.442 1.093 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.665 9.466 1.555 1.00 0.00 H new ATOM 324 N LEU A 22 3.834 8.812 2.571 1.00 0.00 N ATOM 325 CA LEU A 22 2.541 9.395 2.259 1.00 0.00 C ATOM 326 C LEU A 22 1.469 8.750 3.140 1.00 0.00 C ATOM 327 O LEU A 22 1.552 7.565 3.457 1.00 0.00 O ATOM 328 CB LEU A 22 2.253 9.289 0.760 1.00 0.00 C ATOM 329 CG LEU A 22 1.281 10.322 0.187 1.00 0.00 C ATOM 330 CD1 LEU A 22 1.704 11.742 0.573 1.00 0.00 C ATOM 331 CD2 LEU A 22 1.136 10.158 -1.326 1.00 0.00 C ATOM 0 H LEU A 22 4.547 9.484 2.855 1.00 0.00 H new ATOM 0 HA LEU A 22 2.539 10.461 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.198 9.372 0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.856 8.294 0.556 1.00 0.00 H new ATOM 0 HG LEU A 22 0.298 10.148 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.998 12.459 0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.715 11.836 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.701 11.944 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.440 10.905 -1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.108 10.292 -1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.757 9.161 -1.549 1.00 0.00 H new ATOM 342 N ARG A 23 0.487 9.559 3.507 1.00 0.00 N ATOM 343 CA ARG A 23 -0.601 9.082 4.344 1.00 0.00 C ATOM 344 C ARG A 23 -0.048 8.406 5.600 1.00 0.00 C ATOM 345 O ARG A 23 -0.784 7.741 6.329 1.00 0.00 O ATOM 346 CB ARG A 23 -1.485 8.088 3.586 1.00 0.00 C ATOM 347 CG ARG A 23 -2.520 8.820 2.730 1.00 0.00 C ATOM 348 CD ARG A 23 -3.835 9.002 3.493 1.00 0.00 C ATOM 349 NE ARG A 23 -4.908 9.419 2.563 1.00 0.00 N ATOM 350 CZ ARG A 23 -6.206 9.468 2.887 1.00 0.00 C ATOM 351 NH1 ARG A 23 -6.602 9.125 4.120 1.00 0.00 N ATOM 352 NH2 ARG A 23 -7.109 9.859 1.979 1.00 0.00 N ATOM 0 H ARG A 23 0.421 10.541 3.241 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.204 9.945 4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.865 7.454 2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.991 7.432 4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.129 9.794 2.435 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.702 8.258 1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.111 8.069 3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.710 9.750 4.276 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.642 9.686 1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.915 8.827 4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.591 9.162 4.367 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.808 10.120 1.040 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.098 9.896 2.226 1.00 0.00 H new ATOM 363 N ILE A 24 1.245 8.597 5.815 1.00 0.00 N ATOM 364 CA ILE A 24 1.907 8.013 6.971 1.00 0.00 C ATOM 365 C ILE A 24 3.090 8.893 7.372 1.00 0.00 C ATOM 366 O ILE A 24 3.141 9.400 8.493 1.00 0.00 O ATOM 367 CB ILE A 24 2.287 6.558 6.691 1.00 0.00 C ATOM 368 CG1 ILE A 24 2.601 6.348 5.208 1.00 0.00 C ATOM 369 CG2 ILE A 24 1.201 5.601 7.188 1.00 0.00 C ATOM 370 CD1 ILE A 24 3.477 5.111 5.003 1.00 0.00 C ATOM 0 H ILE A 24 1.853 9.148 5.209 1.00 0.00 H new ATOM 0 HA ILE A 24 1.230 7.982 7.825 1.00 0.00 H new ATOM 0 HB ILE A 24 3.196 6.330 7.248 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.672 6.237 4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.109 7.227 4.812 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.497 4.573 6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.069 5.727 8.263 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.262 5.820 6.679 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.685 4.985 3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.415 5.236 5.544 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.956 4.230 5.378 1.00 0.00 H new ATOM 381 N ILE A 25 4.017 9.049 6.436 1.00 0.00 N ATOM 382 CA ILE A 25 5.198 9.859 6.681 1.00 0.00 C ATOM 383 C ILE A 25 5.130 11.123 5.821 1.00 0.00 C ATOM 384 O ILE A 25 5.670 12.162 6.194 1.00 0.00 O ATOM 385 CB ILE A 25 6.469 9.035 6.461 1.00 0.00 C ATOM 386 CG1 ILE A 25 6.133 7.554 6.265 1.00 0.00 C ATOM 387 CG2 ILE A 25 7.465 9.249 7.602 1.00 0.00 C ATOM 388 CD1 ILE A 25 7.339 6.671 6.590 1.00 0.00 C ATOM 0 H ILE A 25 3.973 8.628 5.508 1.00 0.00 H new ATOM 0 HA ILE A 25 5.230 10.180 7.722 1.00 0.00 H new ATOM 0 HB ILE A 25 6.948 9.382 5.546 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.294 7.280 6.905 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.818 7.382 5.236 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.359 8.652 7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.737 10.303 7.655 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.010 8.944 8.544 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.074 5.624 6.443 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.168 6.931 5.932 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.636 6.828 7.627 1.00 0.00 H new ATOM 399 N ARG A 26 4.460 10.993 4.683 1.00 0.00 N ATOM 400 CA ARG A 26 4.315 12.112 3.769 1.00 0.00 C ATOM 401 C ARG A 26 5.627 12.895 3.675 1.00 0.00 C ATOM 402 O ARG A 26 5.625 14.071 3.317 1.00 0.00 O ATOM 403 CB ARG A 26 3.198 13.052 4.222 1.00 0.00 C ATOM 404 CG ARG A 26 2.212 12.330 5.142 1.00 0.00 C ATOM 405 CD ARG A 26 0.785 12.418 4.594 1.00 0.00 C ATOM 406 NE ARG A 26 0.130 13.650 5.086 1.00 0.00 N ATOM 407 CZ ARG A 26 -1.080 14.066 4.689 1.00 0.00 C ATOM 408 NH1 ARG A 26 -1.775 13.354 3.792 1.00 0.00 N ATOM 409 NH2 ARG A 26 -1.596 15.199 5.190 1.00 0.00 N ATOM 0 H ARG A 26 4.013 10.130 4.375 1.00 0.00 H new ATOM 0 HA ARG A 26 4.059 11.709 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.627 13.908 4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.670 13.441 3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.503 11.284 5.243 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.250 12.770 6.139 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.804 12.417 3.504 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.213 11.543 4.904 1.00 0.00 H new ATOM 0 HE ARG A 26 0.631 14.218 5.770 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.383 12.493 3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.696 13.673 3.491 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.067 15.742 5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.517 15.517 4.889 1.00 0.00 H new ATOM 420 N ILE A 27 6.712 12.210 4.004 1.00 0.00 N ATOM 421 CA ILE A 27 8.027 12.828 3.961 1.00 0.00 C ATOM 422 C ILE A 27 8.904 12.079 2.956 1.00 0.00 C ATOM 423 O ILE A 27 9.447 12.683 2.030 1.00 0.00 O ATOM 424 CB ILE A 27 8.629 12.903 5.366 1.00 0.00 C ATOM 425 CG1 ILE A 27 7.732 13.715 6.303 1.00 0.00 C ATOM 426 CG2 ILE A 27 10.057 13.449 5.322 1.00 0.00 C ATOM 427 CD1 ILE A 27 7.433 12.938 7.586 1.00 0.00 C ATOM 0 H ILE A 27 6.708 11.234 4.301 1.00 0.00 H new ATOM 0 HA ILE A 27 7.953 13.859 3.615 1.00 0.00 H new ATOM 0 HB ILE A 27 8.684 11.892 5.769 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.218 14.659 6.550 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.799 13.960 5.796 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.461 13.492 6.333 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.678 12.795 4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.051 14.450 4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.794 13.538 8.234 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.925 12.006 7.337 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.367 12.715 8.103 1.00 0.00 H new ATOM 438 N ALA A 28 9.017 10.778 3.171 1.00 0.00 N ATOM 439 CA ALA A 28 9.819 9.942 2.295 1.00 0.00 C ATOM 440 C ALA A 28 11.290 10.350 2.412 1.00 0.00 C ATOM 441 O ALA A 28 12.004 10.407 1.412 1.00 0.00 O ATOM 442 CB ALA A 28 9.296 10.053 0.862 1.00 0.00 C ATOM 0 H ALA A 28 8.566 10.281 3.940 1.00 0.00 H new ATOM 0 HA ALA A 28 9.743 8.895 2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.898 9.425 0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.258 9.723 0.827 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.359 11.090 0.531 1.00 0.00 H new ATOM 448 N GLY A 29 11.697 10.625 3.642 1.00 0.00 N ATOM 449 CA GLY A 29 13.070 11.027 3.904 1.00 0.00 C ATOM 450 C GLY A 29 14.047 9.905 3.546 1.00 0.00 C ATOM 451 O GLY A 29 14.069 8.864 4.201 1.00 0.00 O ATOM 0 H GLY A 29 11.101 10.578 4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.308 11.920 3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.182 11.289 4.956 1.00 0.00 H new TER 455 GLY A 29