USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 THR N :NH3+ -146:sc= 0.693 (180deg=0.105) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.228 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.94 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -3.14! C(o=-5.1!,f=-3.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.06 USER MOD Single : A 26 LYS NZ :NH3+ -107:sc= -0.175 (180deg=-2.01) USER MOD Single : A 27 TYR OH : rot 4:sc= 1.22 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0876 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.464 7.486 -5.047 1.00 0.00 N ATOM 2 CA THR A 1 -8.090 6.224 -4.555 1.00 0.00 C ATOM 3 C THR A 1 -7.028 5.132 -4.394 1.00 0.00 C ATOM 4 O THR A 1 -7.103 4.084 -5.006 1.00 0.00 O ATOM 5 CB THR A 1 -9.101 5.836 -5.635 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.739 6.455 -6.862 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.498 6.300 -5.219 1.00 0.00 C ATOM 0 H1 THR A 1 -7.960 8.303 -4.636 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.463 7.510 -4.765 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.532 7.526 -6.084 1.00 0.00 H new ATOM 0 HA THR A 1 -8.563 6.350 -3.581 1.00 0.00 H new ATOM 0 HB THR A 1 -9.104 4.753 -5.760 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.384 6.207 -7.557 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.218 6.023 -5.989 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.774 5.825 -4.277 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.499 7.383 -5.094 1.00 0.00 H new ATOM 17 N CYS A 2 -6.040 5.370 -3.576 1.00 0.00 N ATOM 18 CA CYS A 2 -4.973 4.347 -3.374 1.00 0.00 C ATOM 19 C CYS A 2 -4.661 4.197 -1.885 1.00 0.00 C ATOM 20 O CYS A 2 -5.302 4.792 -1.042 1.00 0.00 O ATOM 21 CB CYS A 2 -3.753 4.884 -4.123 1.00 0.00 C ATOM 22 SG CYS A 2 -3.503 6.628 -3.708 1.00 0.00 S ATOM 0 H CYS A 2 -5.925 6.229 -3.038 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.273 3.365 -3.739 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.868 4.306 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.896 4.773 -5.198 1.00 0.00 H new ATOM 27 N ARG A 3 -3.678 3.408 -1.558 1.00 0.00 N ATOM 28 CA ARG A 3 -3.316 3.219 -0.125 1.00 0.00 C ATOM 29 C ARG A 3 -1.890 3.715 0.121 1.00 0.00 C ATOM 30 O ARG A 3 -1.001 3.490 -0.675 1.00 0.00 O ATOM 31 CB ARG A 3 -3.414 1.713 0.117 1.00 0.00 C ATOM 32 CG ARG A 3 -4.601 1.420 1.036 1.00 0.00 C ATOM 33 CD ARG A 3 -5.829 1.079 0.190 1.00 0.00 C ATOM 34 NE ARG A 3 -6.852 0.614 1.168 1.00 0.00 N ATOM 35 CZ ARG A 3 -8.075 0.387 0.774 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.921 1.375 0.663 1.00 0.00 N ATOM 37 NH2 ARG A 3 -8.455 -0.830 0.492 1.00 0.00 N ATOM 0 H ARG A 3 -3.108 2.884 -2.222 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.969 3.777 0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.536 1.189 -0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.492 1.346 0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.363 0.590 1.702 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.809 2.285 1.666 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.180 1.949 -0.365 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.601 0.304 -0.542 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.596 0.473 2.145 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.626 2.326 0.884 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.877 1.196 0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.796 -1.603 0.580 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.411 -1.007 0.184 1.00 0.00 H new ATOM 51 N TYR A 4 -1.666 4.392 1.211 1.00 0.00 N ATOM 52 CA TYR A 4 -0.296 4.904 1.497 1.00 0.00 C ATOM 53 C TYR A 4 0.539 3.837 2.210 1.00 0.00 C ATOM 54 O TYR A 4 0.215 2.666 2.206 1.00 0.00 O ATOM 55 CB TYR A 4 -0.505 6.119 2.400 1.00 0.00 C ATOM 56 CG TYR A 4 -0.987 7.286 1.571 1.00 0.00 C ATOM 57 CD1 TYR A 4 -0.231 7.731 0.481 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.192 7.922 1.895 1.00 0.00 C ATOM 59 CE1 TYR A 4 -0.679 8.813 -0.287 1.00 0.00 C ATOM 60 CE2 TYR A 4 -2.639 9.004 1.126 1.00 0.00 C ATOM 61 CZ TYR A 4 -1.883 9.450 0.036 1.00 0.00 C ATOM 62 OH TYR A 4 -2.324 10.515 -0.720 1.00 0.00 O ATOM 0 H TYR A 4 -2.370 4.613 1.916 1.00 0.00 H new ATOM 0 HA TYR A 4 0.242 5.163 0.585 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.233 5.887 3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.427 6.377 2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.698 7.240 0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.776 7.579 2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.096 9.156 -1.129 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.568 9.495 1.375 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.176 10.840 -0.361 1.00 0.00 H new ATOM 72 N LEU A 5 1.619 4.244 2.807 1.00 0.00 N ATOM 73 CA LEU A 5 2.511 3.279 3.516 1.00 0.00 C ATOM 74 C LEU A 5 1.719 2.229 4.295 1.00 0.00 C ATOM 75 O LEU A 5 0.599 2.449 4.713 1.00 0.00 O ATOM 76 CB LEU A 5 3.322 4.135 4.485 1.00 0.00 C ATOM 77 CG LEU A 5 4.583 4.641 3.790 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.485 6.153 3.611 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.808 4.306 4.647 1.00 0.00 C ATOM 0 H LEU A 5 1.929 5.215 2.837 1.00 0.00 H new ATOM 0 HA LEU A 5 3.129 2.728 2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.723 4.977 4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.590 3.551 5.366 1.00 0.00 H new ATOM 0 HG LEU A 5 4.682 4.162 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.384 6.520 3.115 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.612 6.392 3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.389 6.629 4.587 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.709 4.667 4.151 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.713 4.786 5.621 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.875 3.226 4.780 1.00 0.00 H new ATOM 91 N PHE A 6 2.323 1.092 4.507 1.00 0.00 N ATOM 92 CA PHE A 6 1.663 0.000 5.278 1.00 0.00 C ATOM 93 C PHE A 6 0.166 -0.071 4.974 1.00 0.00 C ATOM 94 O PHE A 6 -0.635 -0.407 5.824 1.00 0.00 O ATOM 95 CB PHE A 6 1.919 0.361 6.739 1.00 0.00 C ATOM 96 CG PHE A 6 3.406 0.535 6.932 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.277 -0.501 6.572 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.917 1.731 7.452 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.657 -0.343 6.732 1.00 0.00 C ATOM 100 CE2 PHE A 6 5.300 1.889 7.609 1.00 0.00 C ATOM 101 CZ PHE A 6 6.169 0.851 7.249 1.00 0.00 C ATOM 0 H PHE A 6 3.261 0.870 4.173 1.00 0.00 H new ATOM 0 HA PHE A 6 2.056 -0.984 5.021 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.392 1.279 7.001 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.540 -0.422 7.395 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.882 -1.423 6.170 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.246 2.530 7.731 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.328 -1.143 6.456 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.696 2.811 8.008 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.235 0.973 7.371 1.00 0.00 H new ATOM 111 N GLY A 7 -0.217 0.223 3.763 1.00 0.00 N ATOM 112 CA GLY A 7 -1.664 0.149 3.406 1.00 0.00 C ATOM 113 C GLY A 7 -2.001 -1.278 2.960 1.00 0.00 C ATOM 114 O GLY A 7 -1.361 -1.826 2.085 1.00 0.00 O ATOM 0 H GLY A 7 0.405 0.510 3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.277 0.429 4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.890 0.855 2.607 1.00 0.00 H new ATOM 118 N GLY A 8 -2.999 -1.886 3.555 1.00 0.00 N ATOM 119 CA GLY A 8 -3.374 -3.280 3.160 1.00 0.00 C ATOM 120 C GLY A 8 -3.309 -3.404 1.638 1.00 0.00 C ATOM 121 O GLY A 8 -4.108 -2.828 0.927 1.00 0.00 O ATOM 0 H GLY A 8 -3.569 -1.478 4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.697 -3.997 3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.378 -3.514 3.514 1.00 0.00 H new ATOM 125 N CYS A 9 -2.344 -4.120 1.128 1.00 0.00 N ATOM 126 CA CYS A 9 -2.216 -4.237 -0.349 1.00 0.00 C ATOM 127 C CYS A 9 -2.040 -5.677 -0.814 1.00 0.00 C ATOM 128 O CYS A 9 -1.591 -6.542 -0.089 1.00 0.00 O ATOM 129 CB CYS A 9 -0.968 -3.426 -0.661 1.00 0.00 C ATOM 130 SG CYS A 9 0.520 -4.352 -0.194 1.00 0.00 S ATOM 0 H CYS A 9 -1.643 -4.626 1.669 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.113 -3.885 -0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.937 -3.188 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.998 -2.478 -0.123 1.00 0.00 H new ATOM 135 N LYS A 10 -2.367 -5.907 -2.048 1.00 0.00 N ATOM 136 CA LYS A 10 -2.210 -7.258 -2.646 1.00 0.00 C ATOM 137 C LYS A 10 -1.359 -7.136 -3.914 1.00 0.00 C ATOM 138 O LYS A 10 -1.029 -8.114 -4.553 1.00 0.00 O ATOM 139 CB LYS A 10 -3.627 -7.717 -2.986 1.00 0.00 C ATOM 140 CG LYS A 10 -3.882 -9.090 -2.365 1.00 0.00 C ATOM 141 CD LYS A 10 -5.380 -9.267 -2.113 1.00 0.00 C ATOM 142 CE LYS A 10 -5.870 -8.174 -1.161 1.00 0.00 C ATOM 143 NZ LYS A 10 -6.332 -8.902 0.054 1.00 0.00 N ATOM 0 H LYS A 10 -2.744 -5.203 -2.682 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.718 -7.967 -1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.354 -6.996 -2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.755 -7.766 -4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.519 -9.874 -3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.331 -9.185 -1.429 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.927 -9.216 -3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.574 -10.251 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.071 -7.472 -0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.679 -7.596 -1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.684 -8.219 0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.097 -9.558 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.539 -9.438 0.460 1.00 0.00 H new ATOM 157 N THR A 11 -1.002 -5.927 -4.276 1.00 0.00 N ATOM 158 CA THR A 11 -0.172 -5.721 -5.497 1.00 0.00 C ATOM 159 C THR A 11 0.507 -4.349 -5.440 1.00 0.00 C ATOM 160 O THR A 11 0.140 -3.500 -4.654 1.00 0.00 O ATOM 161 CB THR A 11 -1.153 -5.788 -6.667 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.472 -5.561 -6.189 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.074 -7.168 -7.321 1.00 0.00 C ATOM 0 H THR A 11 -1.252 -5.074 -3.775 1.00 0.00 H new ATOM 0 HA THR A 11 0.617 -6.467 -5.592 1.00 0.00 H new ATOM 0 HB THR A 11 -0.897 -5.025 -7.403 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.103 -5.602 -6.938 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.774 -7.216 -8.155 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.062 -7.340 -7.686 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.330 -7.933 -6.588 1.00 0.00 H new ATOM 171 N THR A 12 1.493 -4.126 -6.265 1.00 0.00 N ATOM 172 CA THR A 12 2.197 -2.810 -6.253 1.00 0.00 C ATOM 173 C THR A 12 1.291 -1.708 -6.810 1.00 0.00 C ATOM 174 O THR A 12 1.266 -0.600 -6.312 1.00 0.00 O ATOM 175 CB THR A 12 3.417 -3.005 -7.154 1.00 0.00 C ATOM 176 OG1 THR A 12 4.385 -3.793 -6.474 1.00 0.00 O ATOM 177 CG2 THR A 12 4.017 -1.643 -7.503 1.00 0.00 C ATOM 0 H THR A 12 1.843 -4.798 -6.948 1.00 0.00 H new ATOM 0 HA THR A 12 2.476 -2.506 -5.244 1.00 0.00 H new ATOM 0 HB THR A 12 3.116 -3.512 -8.071 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.167 -3.920 -7.051 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.887 -1.782 -8.145 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.273 -1.041 -8.025 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.320 -1.133 -6.588 1.00 0.00 H new ATOM 185 N ALA A 13 0.548 -2.001 -7.842 1.00 0.00 N ATOM 186 CA ALA A 13 -0.352 -0.967 -8.432 1.00 0.00 C ATOM 187 C ALA A 13 -1.526 -0.674 -7.492 1.00 0.00 C ATOM 188 O ALA A 13 -2.373 0.147 -7.784 1.00 0.00 O ATOM 189 CB ALA A 13 -0.855 -1.582 -9.738 1.00 0.00 C ATOM 0 H ALA A 13 0.524 -2.911 -8.303 1.00 0.00 H new ATOM 0 HA ALA A 13 0.163 -0.020 -8.594 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.526 -0.882 -10.235 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.008 -1.797 -10.389 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.391 -2.506 -9.522 1.00 0.00 H new ATOM 195 N ASP A 14 -1.590 -1.341 -6.373 1.00 0.00 N ATOM 196 CA ASP A 14 -2.716 -1.100 -5.429 1.00 0.00 C ATOM 197 C ASP A 14 -2.404 0.080 -4.500 1.00 0.00 C ATOM 198 O ASP A 14 -3.219 0.466 -3.685 1.00 0.00 O ATOM 199 CB ASP A 14 -2.841 -2.394 -4.624 1.00 0.00 C ATOM 200 CG ASP A 14 -3.852 -3.322 -5.300 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.361 -2.951 -6.344 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.099 -4.389 -4.760 1.00 0.00 O ATOM 0 H ASP A 14 -0.912 -2.041 -6.072 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.639 -0.849 -5.952 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.871 -2.886 -4.554 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.160 -2.172 -3.606 1.00 0.00 H new ATOM 207 N CYS A 15 -1.237 0.659 -4.607 1.00 0.00 N ATOM 208 CA CYS A 15 -0.908 1.811 -3.713 1.00 0.00 C ATOM 209 C CYS A 15 -0.985 3.126 -4.491 1.00 0.00 C ATOM 210 O CYS A 15 -1.349 3.160 -5.649 1.00 0.00 O ATOM 211 CB CYS A 15 0.533 1.601 -3.217 1.00 0.00 C ATOM 212 SG CYS A 15 0.948 -0.160 -3.117 1.00 0.00 S ATOM 0 H CYS A 15 -0.505 0.390 -5.265 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.613 1.861 -2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.228 2.102 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.652 2.061 -2.236 1.00 0.00 H new ATOM 217 N CYS A 16 -0.630 4.206 -3.853 1.00 0.00 N ATOM 218 CA CYS A 16 -0.660 5.532 -4.533 1.00 0.00 C ATOM 219 C CYS A 16 0.495 5.633 -5.533 1.00 0.00 C ATOM 220 O CYS A 16 1.094 4.643 -5.905 1.00 0.00 O ATOM 221 CB CYS A 16 -0.487 6.554 -3.405 1.00 0.00 C ATOM 222 SG CYS A 16 -1.981 6.598 -2.383 1.00 0.00 S ATOM 0 H CYS A 16 -0.318 4.228 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.581 5.694 -5.093 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.376 6.291 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.292 7.542 -3.823 1.00 0.00 H new ATOM 227 N LYS A 17 0.806 6.819 -5.976 1.00 0.00 N ATOM 228 CA LYS A 17 1.919 6.979 -6.959 1.00 0.00 C ATOM 229 C LYS A 17 3.257 7.135 -6.237 1.00 0.00 C ATOM 230 O LYS A 17 4.095 7.930 -6.614 1.00 0.00 O ATOM 231 CB LYS A 17 1.577 8.245 -7.749 1.00 0.00 C ATOM 232 CG LYS A 17 1.840 8.008 -9.237 1.00 0.00 C ATOM 233 CD LYS A 17 1.901 9.352 -9.966 1.00 0.00 C ATOM 234 CE LYS A 17 1.062 9.281 -11.243 1.00 0.00 C ATOM 235 NZ LYS A 17 0.910 10.696 -11.684 1.00 0.00 N ATOM 0 H LYS A 17 0.340 7.684 -5.702 1.00 0.00 H new ATOM 0 HA LYS A 17 2.018 6.110 -7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.532 8.512 -7.592 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.177 9.082 -7.392 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.777 7.468 -9.370 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.051 7.387 -9.662 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.529 10.146 -9.318 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.934 9.598 -10.211 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.556 8.680 -12.007 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.092 8.820 -11.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.345 10.729 -12.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.431 11.242 -10.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.849 11.106 -11.864 1.00 0.00 H new ATOM 249 N HIS A 18 3.463 6.368 -5.205 1.00 0.00 N ATOM 250 CA HIS A 18 4.754 6.446 -4.443 1.00 0.00 C ATOM 251 C HIS A 18 4.961 5.171 -3.622 1.00 0.00 C ATOM 252 O HIS A 18 6.074 4.740 -3.397 1.00 0.00 O ATOM 253 CB HIS A 18 4.652 7.648 -3.482 1.00 0.00 C ATOM 254 CG HIS A 18 3.564 8.601 -3.904 1.00 0.00 C ATOM 255 ND1 HIS A 18 2.195 8.522 -3.828 1.00 0.00 N flip ATOM 256 CD2 HIS A 18 3.839 9.825 -4.493 1.00 0.00 C flip ATOM 257 CE1 HIS A 18 1.628 9.676 -4.359 1.00 0.00 C flip ATOM 258 NE2 HIS A 18 2.663 10.427 -4.745 1.00 0.00 N flip ATOM 0 H HIS A 18 2.794 5.685 -4.849 1.00 0.00 H new ATOM 0 HA HIS A 18 5.591 6.558 -5.133 1.00 0.00 H new ATOM 0 HB2 HIS A 18 4.453 7.291 -2.471 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.606 8.174 -3.452 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.819 10.223 -4.710 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.578 9.913 -4.441 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.572 11.346 -5.178 1.00 0.00 H new ATOM 266 N LEU A 19 3.897 4.581 -3.150 1.00 0.00 N ATOM 267 CA LEU A 19 4.026 3.359 -2.310 1.00 0.00 C ATOM 268 C LEU A 19 4.302 2.120 -3.165 1.00 0.00 C ATOM 269 O LEU A 19 4.067 2.103 -4.358 1.00 0.00 O ATOM 270 CB LEU A 19 2.673 3.229 -1.622 1.00 0.00 C ATOM 271 CG LEU A 19 2.564 4.264 -0.504 1.00 0.00 C ATOM 272 CD1 LEU A 19 3.743 4.111 0.452 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.576 5.669 -1.107 1.00 0.00 C ATOM 0 H LEU A 19 2.940 4.895 -3.311 1.00 0.00 H new ATOM 0 HA LEU A 19 4.856 3.436 -1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.871 3.375 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.556 2.225 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 19 1.633 4.110 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.664 4.850 1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.734 3.110 0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.675 4.263 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.498 6.408 -0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.506 5.822 -1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.732 5.780 -1.788 1.00 0.00 H new ATOM 285 N ALA A 20 4.800 1.083 -2.549 1.00 0.00 N ATOM 286 CA ALA A 20 5.100 -0.172 -3.295 1.00 0.00 C ATOM 287 C ALA A 20 4.684 -1.388 -2.458 1.00 0.00 C ATOM 288 O ALA A 20 5.367 -1.778 -1.532 1.00 0.00 O ATOM 289 CB ALA A 20 6.616 -0.154 -3.498 1.00 0.00 C ATOM 0 H ALA A 20 5.014 1.051 -1.552 1.00 0.00 H new ATOM 0 HA ALA A 20 4.563 -0.235 -4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.921 -1.048 -4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.896 0.731 -4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.113 -0.133 -2.528 1.00 0.00 H new ATOM 295 N CYS A 21 3.565 -1.982 -2.772 1.00 0.00 N ATOM 296 CA CYS A 21 3.099 -3.164 -1.995 1.00 0.00 C ATOM 297 C CYS A 21 4.222 -4.199 -1.865 1.00 0.00 C ATOM 298 O CYS A 21 4.722 -4.716 -2.845 1.00 0.00 O ATOM 299 CB CYS A 21 1.931 -3.729 -2.804 1.00 0.00 C ATOM 300 SG CYS A 21 1.200 -5.135 -1.928 1.00 0.00 S ATOM 0 H CYS A 21 2.952 -1.698 -3.536 1.00 0.00 H new ATOM 0 HA CYS A 21 2.803 -2.900 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.179 -2.956 -2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.277 -4.043 -3.789 1.00 0.00 H new ATOM 305 N ARG A 22 4.620 -4.504 -0.659 1.00 0.00 N ATOM 306 CA ARG A 22 5.708 -5.504 -0.456 1.00 0.00 C ATOM 307 C ARG A 22 5.109 -6.869 -0.106 1.00 0.00 C ATOM 308 O ARG A 22 4.183 -6.969 0.679 1.00 0.00 O ATOM 309 CB ARG A 22 6.532 -4.959 0.711 1.00 0.00 C ATOM 310 CG ARG A 22 7.434 -3.824 0.218 1.00 0.00 C ATOM 311 CD ARG A 22 8.899 -4.255 0.314 1.00 0.00 C ATOM 312 NE ARG A 22 9.103 -5.180 -0.836 1.00 0.00 N ATOM 313 CZ ARG A 22 10.086 -4.980 -1.671 1.00 0.00 C ATOM 314 NH1 ARG A 22 10.303 -3.786 -2.152 1.00 0.00 N ATOM 315 NH2 ARG A 22 10.851 -5.975 -2.027 1.00 0.00 N ATOM 0 H ARG A 22 4.237 -4.102 0.197 1.00 0.00 H new ATOM 0 HA ARG A 22 6.316 -5.645 -1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.871 -4.596 1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.137 -5.755 1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.186 -3.570 -0.813 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.268 -2.928 0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.568 -3.397 0.254 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.103 -4.752 1.262 1.00 0.00 H new ATOM 0 HE ARG A 22 8.473 -5.971 -0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.704 -3.008 -1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.072 -3.631 -2.804 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.681 -6.908 -1.653 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.619 -5.819 -2.680 1.00 0.00 H new ATOM 329 N SER A 23 5.624 -7.918 -0.693 1.00 0.00 N ATOM 330 CA SER A 23 5.091 -9.278 -0.418 1.00 0.00 C ATOM 331 C SER A 23 5.399 -9.709 1.020 1.00 0.00 C ATOM 332 O SER A 23 4.708 -10.529 1.589 1.00 0.00 O ATOM 333 CB SER A 23 5.807 -10.190 -1.412 1.00 0.00 C ATOM 334 OG SER A 23 7.200 -9.903 -1.396 1.00 0.00 O ATOM 0 H SER A 23 6.398 -7.886 -1.357 1.00 0.00 H new ATOM 0 HA SER A 23 4.007 -9.317 -0.526 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.637 -11.235 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.405 -10.041 -2.414 1.00 0.00 H new ATOM 0 HG SER A 23 7.662 -10.488 -2.032 1.00 0.00 H new ATOM 340 N ASP A 24 6.428 -9.168 1.611 1.00 0.00 N ATOM 341 CA ASP A 24 6.767 -9.561 3.009 1.00 0.00 C ATOM 342 C ASP A 24 5.843 -8.835 3.986 1.00 0.00 C ATOM 343 O ASP A 24 6.273 -8.039 4.797 1.00 0.00 O ATOM 344 CB ASP A 24 8.219 -9.122 3.209 1.00 0.00 C ATOM 345 CG ASP A 24 8.370 -7.651 2.817 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.379 -7.373 1.629 1.00 0.00 O ATOM 347 OD2 ASP A 24 8.476 -6.827 3.711 1.00 0.00 O ATOM 0 H ASP A 24 7.046 -8.475 1.190 1.00 0.00 H new ATOM 0 HA ASP A 24 6.645 -10.630 3.184 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.512 -9.263 4.249 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.883 -9.740 2.604 1.00 0.00 H new ATOM 352 N GLY A 25 4.569 -9.105 3.908 1.00 0.00 N ATOM 353 CA GLY A 25 3.600 -8.436 4.818 1.00 0.00 C ATOM 354 C GLY A 25 2.452 -7.852 3.990 1.00 0.00 C ATOM 355 O GLY A 25 1.526 -7.272 4.521 1.00 0.00 O ATOM 0 H GLY A 25 4.156 -9.765 3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.213 -9.150 5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.097 -7.646 5.381 1.00 0.00 H new ATOM 359 N LYS A 26 2.506 -7.999 2.692 1.00 0.00 N ATOM 360 CA LYS A 26 1.419 -7.450 1.834 1.00 0.00 C ATOM 361 C LYS A 26 1.060 -6.035 2.291 1.00 0.00 C ATOM 362 O LYS A 26 -0.035 -5.780 2.754 1.00 0.00 O ATOM 363 CB LYS A 26 0.235 -8.398 2.039 1.00 0.00 C ATOM 364 CG LYS A 26 0.533 -9.737 1.361 1.00 0.00 C ATOM 365 CD LYS A 26 -0.467 -9.970 0.226 1.00 0.00 C ATOM 366 CE LYS A 26 0.227 -9.747 -1.120 1.00 0.00 C ATOM 367 NZ LYS A 26 -0.711 -10.309 -2.133 1.00 0.00 N ATOM 0 H LYS A 26 3.256 -8.475 2.191 1.00 0.00 H new ATOM 0 HA LYS A 26 1.709 -7.385 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.056 -8.549 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.672 -7.960 1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.550 -9.740 0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.469 -10.547 2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.864 -10.984 0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.313 -9.291 0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.413 -8.688 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.193 -10.250 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.329 -11.204 -2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.636 -10.483 -1.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.823 -9.633 -2.915 1.00 0.00 H new ATOM 381 N TYR A 27 1.977 -5.114 2.173 1.00 0.00 N ATOM 382 CA TYR A 27 1.684 -3.717 2.611 1.00 0.00 C ATOM 383 C TYR A 27 2.341 -2.704 1.666 1.00 0.00 C ATOM 384 O TYR A 27 3.465 -2.874 1.243 1.00 0.00 O ATOM 385 CB TYR A 27 2.277 -3.616 4.016 1.00 0.00 C ATOM 386 CG TYR A 27 3.779 -3.747 3.946 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.374 -5.014 3.995 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.577 -2.603 3.834 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.767 -5.136 3.931 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.971 -2.725 3.771 1.00 0.00 C ATOM 391 CZ TYR A 27 6.566 -3.991 3.819 1.00 0.00 C ATOM 392 OH TYR A 27 7.940 -4.112 3.757 1.00 0.00 O ATOM 0 H TYR A 27 2.912 -5.266 1.795 1.00 0.00 H new ATOM 0 HA TYR A 27 0.617 -3.497 2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.006 -2.661 4.467 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.864 -4.398 4.653 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.758 -5.897 4.082 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.118 -1.626 3.796 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.226 -6.113 3.968 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.587 -1.842 3.685 1.00 0.00 H new ATOM 0 HH TYR A 27 8.184 -5.061 3.739 1.00 0.00 H new ATOM 402 N CYS A 28 1.640 -1.655 1.331 1.00 0.00 N ATOM 403 CA CYS A 28 2.210 -0.630 0.406 1.00 0.00 C ATOM 404 C CYS A 28 3.189 0.293 1.143 1.00 0.00 C ATOM 405 O CYS A 28 2.867 0.867 2.160 1.00 0.00 O ATOM 406 CB CYS A 28 1.002 0.169 -0.088 1.00 0.00 C ATOM 407 SG CYS A 28 0.130 -0.763 -1.374 1.00 0.00 S ATOM 0 H CYS A 28 0.694 -1.462 1.659 1.00 0.00 H new ATOM 0 HA CYS A 28 2.769 -1.089 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.328 0.377 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.328 1.131 -0.482 1.00 0.00 H new ATOM 412 N ALA A 29 4.375 0.446 0.619 1.00 0.00 N ATOM 413 CA ALA A 29 5.387 1.346 1.260 1.00 0.00 C ATOM 414 C ALA A 29 6.300 1.923 0.174 1.00 0.00 C ATOM 415 O ALA A 29 6.841 1.198 -0.636 1.00 0.00 O ATOM 416 CB ALA A 29 6.179 0.450 2.217 1.00 0.00 C ATOM 0 H ALA A 29 4.692 -0.016 -0.233 1.00 0.00 H new ATOM 0 HA ALA A 29 4.934 2.184 1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.941 1.043 2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.503 0.020 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.658 -0.351 1.653 1.00 0.00 H new ATOM 422 N TRP A 30 6.469 3.220 0.133 1.00 0.00 N ATOM 423 CA TRP A 30 7.340 3.804 -0.927 1.00 0.00 C ATOM 424 C TRP A 30 8.814 3.659 -0.549 1.00 0.00 C ATOM 425 O TRP A 30 9.146 3.268 0.553 1.00 0.00 O ATOM 426 CB TRP A 30 6.928 5.282 -1.054 1.00 0.00 C ATOM 427 CG TRP A 30 7.087 6.011 0.246 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.155 5.927 1.070 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.171 6.962 0.869 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.947 6.743 2.159 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.742 7.407 2.083 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.911 7.473 0.506 1.00 0.00 C ATOM 433 CZ2 TRP A 30 6.092 8.326 2.909 1.00 0.00 C ATOM 434 CZ3 TRP A 30 4.252 8.397 1.335 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.842 8.824 2.533 1.00 0.00 C ATOM 0 H TRP A 30 6.048 3.890 0.777 1.00 0.00 H new ATOM 0 HA TRP A 30 7.218 3.289 -1.880 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.535 5.765 -1.820 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.891 5.345 -1.383 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.031 5.318 0.901 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.607 6.844 2.931 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.447 7.153 -0.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.552 8.649 3.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.284 8.781 1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 30 4.331 9.536 3.164 1.00 0.00 H new ATOM 446 N ASP A 31 9.701 3.966 -1.454 1.00 0.00 N ATOM 447 CA ASP A 31 11.153 3.842 -1.141 1.00 0.00 C ATOM 448 C ASP A 31 11.823 5.217 -1.204 1.00 0.00 C ATOM 449 O ASP A 31 12.872 5.380 -1.795 1.00 0.00 O ATOM 450 CB ASP A 31 11.717 2.920 -2.223 1.00 0.00 C ATOM 451 CG ASP A 31 11.896 1.512 -1.650 1.00 0.00 C ATOM 452 OD1 ASP A 31 10.895 0.847 -1.442 1.00 0.00 O ATOM 453 OD2 ASP A 31 13.031 1.124 -1.429 1.00 0.00 O ATOM 0 H ASP A 31 9.485 4.297 -2.394 1.00 0.00 H new ATOM 0 HA ASP A 31 11.328 3.447 -0.140 1.00 0.00 H new ATOM 0 HB2 ASP A 31 11.044 2.893 -3.080 1.00 0.00 H new ATOM 0 HB3 ASP A 31 12.673 3.303 -2.581 1.00 0.00 H new ATOM 458 N GLY A 32 11.224 6.206 -0.600 1.00 0.00 N ATOM 459 CA GLY A 32 11.822 7.570 -0.627 1.00 0.00 C ATOM 460 C GLY A 32 11.897 8.063 -2.072 1.00 0.00 C ATOM 461 O GLY A 32 10.970 7.904 -2.841 1.00 0.00 O ATOM 0 H GLY A 32 10.345 6.128 -0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.221 8.254 -0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.818 7.551 -0.185 1.00 0.00 H new ATOM 465 N THR A 33 12.993 8.662 -2.448 1.00 0.00 N ATOM 466 CA THR A 33 13.125 9.165 -3.845 1.00 0.00 C ATOM 467 C THR A 33 14.045 8.245 -4.650 1.00 0.00 C ATOM 468 O THR A 33 13.595 7.380 -5.375 1.00 0.00 O ATOM 469 CB THR A 33 13.741 10.558 -3.710 1.00 0.00 C ATOM 470 OG1 THR A 33 14.390 10.666 -2.451 1.00 0.00 O ATOM 471 CG2 THR A 33 12.641 11.615 -3.814 1.00 0.00 C ATOM 0 H THR A 33 13.802 8.825 -1.849 1.00 0.00 H new ATOM 0 HA THR A 33 12.168 9.194 -4.367 1.00 0.00 H new ATOM 0 HB THR A 33 14.468 10.715 -4.507 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.787 11.558 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.080 12.608 -3.718 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.145 11.530 -4.781 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.913 11.462 -3.018 1.00 0.00 H new ATOM 479 N PHE A 34 15.329 8.424 -4.525 1.00 0.00 N ATOM 480 CA PHE A 34 16.280 7.559 -5.281 1.00 0.00 C ATOM 481 C PHE A 34 15.799 7.382 -6.724 1.00 0.00 C ATOM 482 CB PHE A 34 16.267 6.219 -4.544 1.00 0.00 C ATOM 483 CG PHE A 34 17.142 6.306 -3.317 1.00 0.00 C ATOM 484 CD1 PHE A 34 18.521 6.088 -3.422 1.00 0.00 C ATOM 485 CD2 PHE A 34 16.573 6.602 -2.072 1.00 0.00 C ATOM 486 CE1 PHE A 34 19.331 6.167 -2.282 1.00 0.00 C ATOM 487 CE2 PHE A 34 17.382 6.680 -0.933 1.00 0.00 C ATOM 488 CZ PHE A 34 18.761 6.463 -1.037 1.00 0.00 C ATOM 0 H PHE A 34 15.763 9.132 -3.932 1.00 0.00 H new ATOM 0 HA PHE A 34 17.281 7.988 -5.329 1.00 0.00 H new ATOM 0 HB2 PHE A 34 15.248 5.960 -4.258 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.624 5.427 -5.202 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.960 5.859 -4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 34 15.509 6.770 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.395 6.000 -2.363 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.942 6.908 0.027 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.385 6.524 -0.158 1.00 0.00 H new TER 498 PHE A 34