USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=9 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+ 143:sc= -0.178 (180deg=-1.59!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.00175) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00292 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 : no HD1:sc= -5.36! C(o=-5.4!,f=-5.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 165:sc= -0.0432 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.350 7.473 -2.722 1.00 0.00 N ATOM 2 CA THR A 1 -7.632 6.814 -3.852 1.00 0.00 C ATOM 3 C THR A 1 -6.426 6.031 -3.326 1.00 0.00 C ATOM 4 O THR A 1 -5.828 6.397 -2.336 1.00 0.00 O ATOM 5 CB THR A 1 -7.174 7.961 -4.754 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.418 7.438 -5.839 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.309 8.933 -3.949 1.00 0.00 C ATOM 0 H1 THR A 1 -8.697 8.405 -3.027 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.155 6.882 -2.430 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.699 7.592 -1.919 1.00 0.00 H new ATOM 0 HA THR A 1 -8.264 6.104 -4.385 1.00 0.00 H new ATOM 0 HB THR A 1 -8.046 8.489 -5.140 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.126 8.173 -6.418 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.983 9.750 -4.593 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.890 9.335 -3.119 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.437 8.408 -3.560 1.00 0.00 H new ATOM 17 N CYS A 2 -6.074 4.956 -3.993 1.00 0.00 N ATOM 18 CA CYS A 2 -4.908 4.117 -3.565 1.00 0.00 C ATOM 19 C CYS A 2 -4.757 4.095 -2.043 1.00 0.00 C ATOM 20 O CYS A 2 -5.676 4.384 -1.302 1.00 0.00 O ATOM 21 CB CYS A 2 -3.675 4.755 -4.220 1.00 0.00 C ATOM 22 SG CYS A 2 -3.513 6.487 -3.721 1.00 0.00 S ATOM 0 H CYS A 2 -6.553 4.620 -4.828 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.042 3.079 -3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.779 4.204 -3.935 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.758 4.690 -5.305 1.00 0.00 H new ATOM 27 N ARG A 3 -3.598 3.734 -1.577 1.00 0.00 N ATOM 28 CA ARG A 3 -3.360 3.678 -0.111 1.00 0.00 C ATOM 29 C ARG A 3 -1.975 4.242 0.207 1.00 0.00 C ATOM 30 O ARG A 3 -1.155 4.427 -0.669 1.00 0.00 O ATOM 31 CB ARG A 3 -3.434 2.194 0.248 1.00 0.00 C ATOM 32 CG ARG A 3 -4.276 2.024 1.511 1.00 0.00 C ATOM 33 CD ARG A 3 -5.128 0.759 1.394 1.00 0.00 C ATOM 34 NE ARG A 3 -6.530 1.250 1.294 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.514 0.511 1.726 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.597 0.206 2.992 1.00 0.00 N ATOM 37 NH2 ARG A 3 -8.418 0.077 0.890 1.00 0.00 N ATOM 0 H ARG A 3 -2.798 3.473 -2.154 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.085 4.264 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.873 1.630 -0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.432 1.796 0.408 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.629 1.959 2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.917 2.894 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.850 0.175 0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.997 0.112 2.262 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.721 2.166 0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.892 0.546 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.367 -0.372 3.328 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.354 0.316 -0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.188 -0.501 1.226 1.00 0.00 H new ATOM 51 N TYR A 4 -1.709 4.522 1.450 1.00 0.00 N ATOM 52 CA TYR A 4 -0.377 5.080 1.811 1.00 0.00 C ATOM 53 C TYR A 4 0.511 4.000 2.429 1.00 0.00 C ATOM 54 O TYR A 4 0.297 2.818 2.251 1.00 0.00 O ATOM 55 CB TYR A 4 -0.674 6.183 2.826 1.00 0.00 C ATOM 56 CG TYR A 4 -1.696 7.133 2.248 1.00 0.00 C ATOM 57 CD1 TYR A 4 -1.452 7.766 1.023 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.890 7.380 2.937 1.00 0.00 C ATOM 59 CE1 TYR A 4 -2.401 8.647 0.488 1.00 0.00 C ATOM 60 CE2 TYR A 4 -3.839 8.259 2.402 1.00 0.00 C ATOM 61 CZ TYR A 4 -3.594 8.893 1.178 1.00 0.00 C ATOM 62 OH TYR A 4 -4.529 9.760 0.650 1.00 0.00 O ATOM 0 H TYR A 4 -2.353 4.390 2.230 1.00 0.00 H new ATOM 0 HA TYR A 4 0.159 5.459 0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.048 5.749 3.753 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.241 6.722 3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.532 7.575 0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.079 6.892 3.882 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.212 9.136 -0.456 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.760 8.448 2.933 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.299 9.818 1.253 1.00 0.00 H new ATOM 72 N LEU A 5 1.521 4.411 3.138 1.00 0.00 N ATOM 73 CA LEU A 5 2.460 3.436 3.765 1.00 0.00 C ATOM 74 C LEU A 5 1.717 2.284 4.442 1.00 0.00 C ATOM 75 O LEU A 5 0.652 2.450 5.002 1.00 0.00 O ATOM 76 CB LEU A 5 3.230 4.245 4.810 1.00 0.00 C ATOM 77 CG LEU A 5 4.456 4.886 4.164 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.912 6.074 5.010 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.585 3.856 4.079 1.00 0.00 C ATOM 0 H LEU A 5 1.741 5.391 3.314 1.00 0.00 H new ATOM 0 HA LEU A 5 3.109 2.981 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.586 5.015 5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.537 3.598 5.632 1.00 0.00 H new ATOM 0 HG LEU A 5 4.202 5.229 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.787 6.533 4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.108 6.807 5.071 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.167 5.730 6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.461 4.313 3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.840 3.513 5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.259 3.008 3.477 1.00 0.00 H new ATOM 91 N PHE A 6 2.301 1.118 4.409 1.00 0.00 N ATOM 92 CA PHE A 6 1.676 -0.066 5.062 1.00 0.00 C ATOM 93 C PHE A 6 0.192 -0.170 4.708 1.00 0.00 C ATOM 94 O PHE A 6 -0.605 -0.669 5.477 1.00 0.00 O ATOM 95 CB PHE A 6 1.869 0.179 6.557 1.00 0.00 C ATOM 96 CG PHE A 6 3.306 0.572 6.805 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.334 -0.098 6.131 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.612 1.606 7.697 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.668 0.265 6.349 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.947 1.969 7.916 1.00 0.00 C ATOM 101 CZ PHE A 6 5.975 1.298 7.240 1.00 0.00 C ATOM 0 H PHE A 6 3.194 0.934 3.952 1.00 0.00 H new ATOM 0 HA PHE A 6 2.125 -1.004 4.735 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.198 0.967 6.900 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.621 -0.720 7.122 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.097 -0.896 5.442 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.819 2.124 8.216 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.460 -0.253 5.829 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.184 2.766 8.606 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.004 1.579 7.407 1.00 0.00 H new ATOM 111 N GLY A 7 -0.185 0.289 3.548 1.00 0.00 N ATOM 112 CA GLY A 7 -1.620 0.200 3.151 1.00 0.00 C ATOM 113 C GLY A 7 -1.959 -1.248 2.781 1.00 0.00 C ATOM 114 O GLY A 7 -1.355 -1.829 1.899 1.00 0.00 O ATOM 0 H GLY A 7 0.433 0.720 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.256 0.536 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.816 0.858 2.305 1.00 0.00 H new ATOM 118 N GLY A 8 -2.919 -1.837 3.447 1.00 0.00 N ATOM 119 CA GLY A 8 -3.295 -3.249 3.130 1.00 0.00 C ATOM 120 C GLY A 8 -3.342 -3.435 1.615 1.00 0.00 C ATOM 121 O GLY A 8 -4.251 -2.975 0.951 1.00 0.00 O ATOM 0 H GLY A 8 -3.458 -1.402 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.572 -3.937 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.266 -3.485 3.566 1.00 0.00 H new ATOM 125 N CYS A 9 -2.355 -4.078 1.053 1.00 0.00 N ATOM 126 CA CYS A 9 -2.333 -4.260 -0.420 1.00 0.00 C ATOM 127 C CYS A 9 -2.051 -5.700 -0.826 1.00 0.00 C ATOM 128 O CYS A 9 -1.461 -6.476 -0.100 1.00 0.00 O ATOM 129 CB CYS A 9 -1.192 -3.369 -0.867 1.00 0.00 C ATOM 130 SG CYS A 9 0.386 -4.071 -0.317 1.00 0.00 S ATOM 0 H CYS A 9 -1.564 -4.484 1.553 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.296 -4.015 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.198 -3.271 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.318 -2.367 -0.456 1.00 0.00 H new ATOM 135 N LYS A 10 -2.450 -6.033 -2.016 1.00 0.00 N ATOM 136 CA LYS A 10 -2.206 -7.393 -2.556 1.00 0.00 C ATOM 137 C LYS A 10 -1.413 -7.259 -3.860 1.00 0.00 C ATOM 138 O LYS A 10 -1.036 -8.236 -4.477 1.00 0.00 O ATOM 139 CB LYS A 10 -3.595 -7.977 -2.820 1.00 0.00 C ATOM 140 CG LYS A 10 -4.012 -8.848 -1.634 1.00 0.00 C ATOM 141 CD LYS A 10 -5.518 -8.713 -1.403 1.00 0.00 C ATOM 142 CE LYS A 10 -5.811 -8.763 0.099 1.00 0.00 C ATOM 143 NZ LYS A 10 -5.792 -10.212 0.444 1.00 0.00 N ATOM 0 H LYS A 10 -2.945 -5.407 -2.650 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.637 -8.031 -1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.317 -7.174 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.585 -8.569 -3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.755 -9.890 -1.827 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.468 -8.546 -0.739 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.878 -7.774 -1.824 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.049 -9.516 -1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.061 -8.212 0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.778 -8.315 0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.718 -10.490 0.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.590 -10.770 -0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.055 -10.390 1.156 1.00 0.00 H new ATOM 157 N THR A 11 -1.158 -6.043 -4.276 1.00 0.00 N ATOM 158 CA THR A 11 -0.386 -5.820 -5.534 1.00 0.00 C ATOM 159 C THR A 11 0.318 -4.459 -5.477 1.00 0.00 C ATOM 160 O THR A 11 0.027 -3.636 -4.634 1.00 0.00 O ATOM 161 CB THR A 11 -1.430 -5.842 -6.651 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.715 -5.593 -6.100 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.421 -7.211 -7.333 1.00 0.00 C ATOM 0 H THR A 11 -1.453 -5.193 -3.795 1.00 0.00 H new ATOM 0 HA THR A 11 0.386 -6.574 -5.690 1.00 0.00 H new ATOM 0 HB THR A 11 -1.194 -5.072 -7.385 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.385 -5.605 -6.815 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.165 -7.226 -8.129 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.434 -7.401 -7.755 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.657 -7.984 -6.601 1.00 0.00 H new ATOM 171 N THR A 12 1.246 -4.218 -6.365 1.00 0.00 N ATOM 172 CA THR A 12 1.970 -2.912 -6.353 1.00 0.00 C ATOM 173 C THR A 12 1.043 -1.772 -6.787 1.00 0.00 C ATOM 174 O THR A 12 0.977 -0.738 -6.153 1.00 0.00 O ATOM 175 CB THR A 12 3.111 -3.081 -7.356 1.00 0.00 C ATOM 176 OG1 THR A 12 4.076 -3.979 -6.826 1.00 0.00 O ATOM 177 CG2 THR A 12 3.765 -1.723 -7.623 1.00 0.00 C ATOM 0 H THR A 12 1.534 -4.867 -7.097 1.00 0.00 H new ATOM 0 HA THR A 12 2.331 -2.658 -5.356 1.00 0.00 H new ATOM 0 HB THR A 12 2.717 -3.481 -8.291 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.807 -4.090 -7.469 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.578 -1.845 -8.338 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.023 -1.036 -8.031 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.160 -1.320 -6.690 1.00 0.00 H new ATOM 185 N ALA A 13 0.331 -1.948 -7.867 1.00 0.00 N ATOM 186 CA ALA A 13 -0.585 -0.869 -8.340 1.00 0.00 C ATOM 187 C ALA A 13 -1.649 -0.573 -7.280 1.00 0.00 C ATOM 188 O ALA A 13 -2.360 0.409 -7.357 1.00 0.00 O ATOM 189 CB ALA A 13 -1.234 -1.425 -9.607 1.00 0.00 C ATOM 0 H ALA A 13 0.343 -2.790 -8.442 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.056 0.065 -8.529 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.924 -0.687 -10.016 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.462 -1.648 -10.344 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.779 -2.337 -9.366 1.00 0.00 H new ATOM 195 N ASP A 14 -1.767 -1.418 -6.293 1.00 0.00 N ATOM 196 CA ASP A 14 -2.790 -1.188 -5.232 1.00 0.00 C ATOM 197 C ASP A 14 -2.386 -0.013 -4.336 1.00 0.00 C ATOM 198 O ASP A 14 -3.147 0.420 -3.494 1.00 0.00 O ATOM 199 CB ASP A 14 -2.819 -2.486 -4.425 1.00 0.00 C ATOM 200 CG ASP A 14 -4.262 -2.806 -4.029 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.992 -3.300 -4.872 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.612 -2.551 -2.887 1.00 0.00 O ATOM 0 H ASP A 14 -1.200 -2.258 -6.175 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.765 -0.941 -5.653 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.402 -3.303 -5.014 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.199 -2.387 -3.534 1.00 0.00 H new ATOM 207 N CYS A 15 -1.198 0.505 -4.497 1.00 0.00 N ATOM 208 CA CYS A 15 -0.772 1.647 -3.632 1.00 0.00 C ATOM 209 C CYS A 15 -0.916 2.965 -4.383 1.00 0.00 C ATOM 210 O CYS A 15 -1.325 3.008 -5.527 1.00 0.00 O ATOM 211 CB CYS A 15 0.713 1.437 -3.303 1.00 0.00 C ATOM 212 SG CYS A 15 1.144 -0.321 -3.290 1.00 0.00 S ATOM 0 H CYS A 15 -0.510 0.192 -5.182 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.388 1.685 -2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.327 1.958 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.937 1.875 -2.331 1.00 0.00 H new ATOM 217 N CYS A 16 -0.555 4.039 -3.744 1.00 0.00 N ATOM 218 CA CYS A 16 -0.632 5.370 -4.401 1.00 0.00 C ATOM 219 C CYS A 16 0.529 5.506 -5.387 1.00 0.00 C ATOM 220 O CYS A 16 1.176 4.536 -5.731 1.00 0.00 O ATOM 221 CB CYS A 16 -0.509 6.387 -3.259 1.00 0.00 C ATOM 222 SG CYS A 16 -2.058 6.453 -2.319 1.00 0.00 S ATOM 0 H CYS A 16 -0.207 4.052 -2.785 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.555 5.519 -4.962 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.314 6.109 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.276 7.373 -3.662 1.00 0.00 H new ATOM 227 N LYS A 17 0.794 6.688 -5.856 1.00 0.00 N ATOM 228 CA LYS A 17 1.910 6.859 -6.831 1.00 0.00 C ATOM 229 C LYS A 17 3.242 7.064 -6.109 1.00 0.00 C ATOM 230 O LYS A 17 4.033 7.910 -6.477 1.00 0.00 O ATOM 231 CB LYS A 17 1.541 8.100 -7.643 1.00 0.00 C ATOM 232 CG LYS A 17 0.665 7.693 -8.829 1.00 0.00 C ATOM 233 CD LYS A 17 0.877 8.677 -9.981 1.00 0.00 C ATOM 234 CE LYS A 17 1.600 7.972 -11.130 1.00 0.00 C ATOM 235 NZ LYS A 17 2.570 8.975 -11.656 1.00 0.00 N ATOM 0 H LYS A 17 0.292 7.541 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 17 2.035 5.978 -7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.010 8.815 -7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.444 8.597 -7.998 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.915 6.682 -9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.384 7.683 -8.533 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.083 9.063 -10.324 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.461 9.532 -9.640 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.111 7.075 -10.782 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.899 7.659 -11.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.103 8.561 -12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.055 9.816 -11.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.230 9.249 -10.900 1.00 0.00 H new ATOM 249 N HIS A 18 3.502 6.289 -5.093 1.00 0.00 N ATOM 250 CA HIS A 18 4.796 6.429 -4.349 1.00 0.00 C ATOM 251 C HIS A 18 5.111 5.152 -3.565 1.00 0.00 C ATOM 252 O HIS A 18 6.256 4.775 -3.408 1.00 0.00 O ATOM 253 CB HIS A 18 4.598 7.589 -3.364 1.00 0.00 C ATOM 254 CG HIS A 18 3.993 8.776 -4.064 1.00 0.00 C ATOM 255 ND1 HIS A 18 2.630 9.024 -4.049 1.00 0.00 N ATOM 256 CD2 HIS A 18 4.551 9.791 -4.802 1.00 0.00 C ATOM 257 CE1 HIS A 18 2.414 10.146 -4.757 1.00 0.00 C ATOM 258 NE2 HIS A 18 3.552 10.655 -5.239 1.00 0.00 N ATOM 0 H HIS A 18 2.877 5.563 -4.742 1.00 0.00 H new ATOM 0 HA HIS A 18 5.621 6.609 -5.039 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.951 7.273 -2.546 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.555 7.868 -2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.605 9.902 -5.011 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.439 10.583 -4.917 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.664 11.496 -5.805 1.00 0.00 H new ATOM 266 N LEU A 19 4.108 4.500 -3.044 1.00 0.00 N ATOM 267 CA LEU A 19 4.356 3.268 -2.239 1.00 0.00 C ATOM 268 C LEU A 19 4.422 2.021 -3.120 1.00 0.00 C ATOM 269 O LEU A 19 3.897 1.983 -4.215 1.00 0.00 O ATOM 270 CB LEU A 19 3.172 3.194 -1.280 1.00 0.00 C ATOM 271 CG LEU A 19 3.094 4.501 -0.496 1.00 0.00 C ATOM 272 CD1 LEU A 19 1.800 5.233 -0.843 1.00 0.00 C ATOM 273 CD2 LEU A 19 3.127 4.202 1.002 1.00 0.00 C ATOM 0 H LEU A 19 3.128 4.766 -3.140 1.00 0.00 H new ATOM 0 HA LEU A 19 5.314 3.310 -1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.247 3.030 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.290 2.351 -0.599 1.00 0.00 H new ATOM 0 HG LEU A 19 3.945 5.130 -0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.748 6.166 -0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.780 5.451 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.947 4.606 -0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.071 5.136 1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.279 3.570 1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.055 3.686 1.250 1.00 0.00 H new ATOM 285 N ALA A 20 5.068 0.997 -2.632 1.00 0.00 N ATOM 286 CA ALA A 20 5.189 -0.269 -3.407 1.00 0.00 C ATOM 287 C ALA A 20 4.737 -1.449 -2.542 1.00 0.00 C ATOM 288 O ALA A 20 5.367 -1.788 -1.558 1.00 0.00 O ATOM 289 CB ALA A 20 6.678 -0.382 -3.736 1.00 0.00 C ATOM 0 H ALA A 20 5.522 0.985 -1.719 1.00 0.00 H new ATOM 0 HA ALA A 20 4.572 -0.275 -4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.856 -1.292 -4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.988 0.483 -4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.253 -0.417 -2.811 1.00 0.00 H new ATOM 295 N CYS A 21 3.648 -2.073 -2.895 1.00 0.00 N ATOM 296 CA CYS A 21 3.152 -3.223 -2.092 1.00 0.00 C ATOM 297 C CYS A 21 4.246 -4.287 -1.946 1.00 0.00 C ATOM 298 O CYS A 21 4.533 -5.028 -2.864 1.00 0.00 O ATOM 299 CB CYS A 21 1.964 -3.767 -2.890 1.00 0.00 C ATOM 300 SG CYS A 21 1.109 -5.045 -1.932 1.00 0.00 S ATOM 0 H CYS A 21 3.079 -1.835 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 21 2.868 -2.933 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.274 -2.957 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.310 -4.181 -3.837 1.00 0.00 H new ATOM 305 N ARG A 22 4.858 -4.365 -0.792 1.00 0.00 N ATOM 306 CA ARG A 22 5.933 -5.379 -0.580 1.00 0.00 C ATOM 307 C ARG A 22 5.321 -6.721 -0.167 1.00 0.00 C ATOM 308 O ARG A 22 4.407 -6.778 0.635 1.00 0.00 O ATOM 309 CB ARG A 22 6.795 -4.812 0.550 1.00 0.00 C ATOM 310 CG ARG A 22 8.093 -4.245 -0.032 1.00 0.00 C ATOM 311 CD ARG A 22 9.287 -4.777 0.765 1.00 0.00 C ATOM 312 NE ARG A 22 10.271 -3.660 0.777 1.00 0.00 N ATOM 313 CZ ARG A 22 11.163 -3.587 1.727 1.00 0.00 C ATOM 314 NH1 ARG A 22 12.318 -4.177 1.583 1.00 0.00 N ATOM 315 NH2 ARG A 22 10.901 -2.923 2.819 1.00 0.00 N ATOM 0 H ARG A 22 4.659 -3.770 0.012 1.00 0.00 H new ATOM 0 HA ARG A 22 6.514 -5.560 -1.484 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.250 -4.031 1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.020 -5.593 1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.187 -4.528 -1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.075 -3.156 0.004 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.993 -5.055 1.777 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.707 -5.668 0.299 1.00 0.00 H new ATOM 0 HE ARG A 22 10.248 -2.952 0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.523 -4.695 0.728 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.016 -4.120 2.325 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.999 -2.461 2.931 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.598 -2.866 3.561 1.00 0.00 H new ATOM 329 N SER A 23 5.817 -7.800 -0.713 1.00 0.00 N ATOM 330 CA SER A 23 5.272 -9.139 -0.367 1.00 0.00 C ATOM 331 C SER A 23 5.609 -9.503 1.082 1.00 0.00 C ATOM 332 O SER A 23 5.149 -10.499 1.602 1.00 0.00 O ATOM 333 CB SER A 23 5.956 -10.108 -1.330 1.00 0.00 C ATOM 334 OG SER A 23 7.360 -10.064 -1.120 1.00 0.00 O ATOM 0 H SER A 23 6.582 -7.808 -1.388 1.00 0.00 H new ATOM 0 HA SER A 23 4.186 -9.169 -0.454 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.584 -11.120 -1.171 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.722 -9.841 -2.361 1.00 0.00 H new ATOM 0 HG SER A 23 7.802 -10.686 -1.735 1.00 0.00 H new ATOM 340 N ASP A 24 6.411 -8.709 1.737 1.00 0.00 N ATOM 341 CA ASP A 24 6.771 -9.023 3.149 1.00 0.00 C ATOM 342 C ASP A 24 5.634 -8.599 4.080 1.00 0.00 C ATOM 343 O ASP A 24 5.816 -7.809 4.985 1.00 0.00 O ATOM 344 CB ASP A 24 8.032 -8.204 3.431 1.00 0.00 C ATOM 345 CG ASP A 24 9.268 -9.037 3.087 1.00 0.00 C ATOM 346 OD1 ASP A 24 9.224 -9.743 2.094 1.00 0.00 O ATOM 347 OD2 ASP A 24 10.237 -8.955 3.825 1.00 0.00 O ATOM 0 H ASP A 24 6.831 -7.860 1.358 1.00 0.00 H new ATOM 0 HA ASP A 24 6.938 -10.088 3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.023 -7.287 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.060 -7.908 4.480 1.00 0.00 H new ATOM 352 N GLY A 25 4.458 -9.119 3.857 1.00 0.00 N ATOM 353 CA GLY A 25 3.300 -8.750 4.717 1.00 0.00 C ATOM 354 C GLY A 25 2.207 -8.120 3.850 1.00 0.00 C ATOM 355 O GLY A 25 1.182 -7.690 4.342 1.00 0.00 O ATOM 0 H GLY A 25 4.250 -9.786 3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.913 -9.634 5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.615 -8.050 5.491 1.00 0.00 H new ATOM 359 N LYS A 26 2.419 -8.061 2.561 1.00 0.00 N ATOM 360 CA LYS A 26 1.393 -7.458 1.663 1.00 0.00 C ATOM 361 C LYS A 26 1.041 -6.047 2.138 1.00 0.00 C ATOM 362 O LYS A 26 -0.066 -5.781 2.563 1.00 0.00 O ATOM 363 CB LYS A 26 0.180 -8.382 1.770 1.00 0.00 C ATOM 364 CG LYS A 26 0.509 -9.730 1.125 1.00 0.00 C ATOM 365 CD LYS A 26 -0.787 -10.476 0.807 1.00 0.00 C ATOM 366 CE LYS A 26 -0.604 -11.967 1.103 1.00 0.00 C ATOM 367 NZ LYS A 26 -1.747 -12.325 1.988 1.00 0.00 N ATOM 0 H LYS A 26 3.258 -8.404 2.093 1.00 0.00 H new ATOM 0 HA LYS A 26 1.744 -7.367 0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.092 -8.524 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.680 -7.930 1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.086 -9.577 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.127 -10.325 1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.606 -10.074 1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.054 -10.332 -0.240 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.615 -12.556 0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.350 -12.158 1.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.692 -13.334 2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.707 -11.753 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.642 -12.139 1.492 1.00 0.00 H new ATOM 381 N TYR A 27 1.976 -5.139 2.068 1.00 0.00 N ATOM 382 CA TYR A 27 1.695 -3.743 2.518 1.00 0.00 C ATOM 383 C TYR A 27 2.376 -2.741 1.580 1.00 0.00 C ATOM 384 O TYR A 27 3.488 -2.949 1.138 1.00 0.00 O ATOM 385 CB TYR A 27 2.282 -3.660 3.926 1.00 0.00 C ATOM 386 CG TYR A 27 3.789 -3.683 3.850 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.502 -2.491 3.680 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.474 -4.900 3.952 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.901 -2.514 3.612 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.872 -4.924 3.884 1.00 0.00 C ATOM 391 CZ TYR A 27 6.585 -3.731 3.714 1.00 0.00 C ATOM 392 OH TYR A 27 7.964 -3.755 3.648 1.00 0.00 O ATOM 0 H TYR A 27 2.921 -5.301 1.720 1.00 0.00 H new ATOM 0 HA TYR A 27 0.631 -3.506 2.510 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.947 -2.746 4.417 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.926 -4.495 4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.973 -1.553 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.924 -5.820 4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.451 -1.594 3.481 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.401 -5.863 3.963 1.00 0.00 H new ATOM 0 HH TYR A 27 8.292 -4.620 3.970 1.00 0.00 H new ATOM 402 N CYS A 28 1.712 -1.663 1.261 1.00 0.00 N ATOM 403 CA CYS A 28 2.316 -0.662 0.333 1.00 0.00 C ATOM 404 C CYS A 28 3.213 0.327 1.080 1.00 0.00 C ATOM 405 O CYS A 28 2.807 0.963 2.034 1.00 0.00 O ATOM 406 CB CYS A 28 1.127 0.070 -0.287 1.00 0.00 C ATOM 407 SG CYS A 28 0.375 -0.982 -1.549 1.00 0.00 S ATOM 0 H CYS A 28 0.779 -1.432 1.602 1.00 0.00 H new ATOM 0 HA CYS A 28 2.948 -1.144 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.395 0.316 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.454 1.011 -0.729 1.00 0.00 H new ATOM 412 N ALA A 29 4.428 0.469 0.630 1.00 0.00 N ATOM 413 CA ALA A 29 5.371 1.427 1.276 1.00 0.00 C ATOM 414 C ALA A 29 6.328 1.983 0.216 1.00 0.00 C ATOM 415 O ALA A 29 6.906 1.240 -0.552 1.00 0.00 O ATOM 416 CB ALA A 29 6.131 0.604 2.319 1.00 0.00 C ATOM 0 H ALA A 29 4.813 -0.042 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 29 4.864 2.275 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.846 1.244 2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.426 0.190 3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.663 -0.208 1.824 1.00 0.00 H new ATOM 422 N TRP A 30 6.496 3.277 0.151 1.00 0.00 N ATOM 423 CA TRP A 30 7.408 3.845 -0.885 1.00 0.00 C ATOM 424 C TRP A 30 8.865 3.687 -0.454 1.00 0.00 C ATOM 425 O TRP A 30 9.159 3.385 0.686 1.00 0.00 O ATOM 426 CB TRP A 30 7.025 5.325 -1.011 1.00 0.00 C ATOM 427 CG TRP A 30 7.097 5.985 0.326 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.179 5.977 1.132 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.074 6.757 1.021 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.886 6.675 2.283 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.601 7.180 2.264 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.754 7.123 0.702 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.846 7.938 3.159 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.991 7.888 1.600 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.536 8.293 2.826 1.00 0.00 C ATOM 0 H TRP A 30 6.047 3.959 0.763 1.00 0.00 H new ATOM 0 HA TRP A 30 7.309 3.331 -1.841 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.696 5.825 -1.709 1.00 0.00 H new ATOM 0 HB3 TRP A 30 6.017 5.415 -1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.122 5.500 0.911 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.539 6.803 3.056 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.324 6.814 -0.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.271 8.248 4.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.979 8.165 1.344 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.944 8.879 3.513 1.00 0.00 H new ATOM 446 N ASP A 31 9.781 3.879 -1.361 1.00 0.00 N ATOM 447 CA ASP A 31 11.223 3.730 -1.014 1.00 0.00 C ATOM 448 C ASP A 31 11.792 5.061 -0.517 1.00 0.00 C ATOM 449 O ASP A 31 12.105 5.942 -1.292 1.00 0.00 O ATOM 450 CB ASP A 31 11.898 3.309 -2.321 1.00 0.00 C ATOM 451 CG ASP A 31 13.417 3.355 -2.152 1.00 0.00 C ATOM 452 OD1 ASP A 31 13.870 3.305 -1.020 1.00 0.00 O ATOM 453 OD2 ASP A 31 14.103 3.437 -3.159 1.00 0.00 O ATOM 0 H ASP A 31 9.593 4.133 -2.331 1.00 0.00 H new ATOM 0 HA ASP A 31 11.384 3.004 -0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 31 11.583 2.303 -2.597 1.00 0.00 H new ATOM 0 HB3 ASP A 31 11.592 3.972 -3.130 1.00 0.00 H new ATOM 458 N GLY A 32 11.929 5.214 0.772 1.00 0.00 N ATOM 459 CA GLY A 32 12.478 6.488 1.318 1.00 0.00 C ATOM 460 C GLY A 32 12.833 6.301 2.795 1.00 0.00 C ATOM 461 O GLY A 32 13.328 5.268 3.199 1.00 0.00 O ATOM 0 H GLY A 32 11.685 4.512 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.363 6.785 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.746 7.288 1.208 1.00 0.00 H new ATOM 465 N THR A 33 12.584 7.295 3.605 1.00 0.00 N ATOM 466 CA THR A 33 12.905 7.175 5.056 1.00 0.00 C ATOM 467 C THR A 33 11.711 7.626 5.899 1.00 0.00 C ATOM 468 O THR A 33 10.948 6.821 6.396 1.00 0.00 O ATOM 469 CB THR A 33 14.100 8.106 5.284 1.00 0.00 C ATOM 470 OG1 THR A 33 14.336 8.876 4.114 1.00 0.00 O ATOM 471 CG2 THR A 33 15.342 7.276 5.609 1.00 0.00 C ATOM 0 H THR A 33 12.172 8.185 3.324 1.00 0.00 H new ATOM 0 HA THR A 33 13.131 6.148 5.342 1.00 0.00 H new ATOM 0 HB THR A 33 13.882 8.774 6.118 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.100 9.472 4.263 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.191 7.940 5.771 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.162 6.690 6.510 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.559 6.605 4.778 1.00 0.00 H new ATOM 479 N PHE A 34 11.546 8.908 6.061 1.00 0.00 N ATOM 480 CA PHE A 34 10.404 9.420 6.872 1.00 0.00 C ATOM 481 C PHE A 34 9.343 10.038 5.956 1.00 0.00 C ATOM 482 CB PHE A 34 11.015 10.485 7.781 1.00 0.00 C ATOM 483 CG PHE A 34 10.250 10.539 9.083 1.00 0.00 C ATOM 484 CD1 PHE A 34 9.124 11.363 9.201 1.00 0.00 C ATOM 485 CD2 PHE A 34 10.668 9.764 10.171 1.00 0.00 C ATOM 486 CE1 PHE A 34 8.417 11.414 10.409 1.00 0.00 C ATOM 487 CE2 PHE A 34 9.961 9.814 11.379 1.00 0.00 C ATOM 488 CZ PHE A 34 8.836 10.638 11.497 1.00 0.00 C ATOM 0 H PHE A 34 12.153 9.626 5.666 1.00 0.00 H new ATOM 0 HA PHE A 34 9.911 8.632 7.441 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.063 10.256 7.973 1.00 0.00 H new ATOM 0 HB3 PHE A 34 10.986 11.457 7.290 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.801 11.959 8.361 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.536 9.127 10.079 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.550 12.051 10.501 1.00 0.00 H new ATOM 0 HE2 PHE A 34 10.284 9.217 12.219 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.290 10.676 12.428 1.00 0.00 H new TER 498 PHE A 34