USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 hydrogens (11 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 NoAdj-H: A 18 NAL H2 : A 18 NAL N : A 17 GLN C :(H bumps) USER MOD Set 1.1: A 1 VAL N :NH3+ 161:sc=-0.00138! (180deg=-0.465!) USER MOD Set 1.2: A 20 TYR OH : rot -20:sc= 1.17 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -68:sc= 1.11 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0182 F(o=-1.1,f=-0.018) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0.679 (180deg=0.562) USER MOD Single : A 26 LYS NZ :NH3+ -148:sc= -1.17 (180deg=-2.72!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.552 3.533 7.995 1.00 0.00 N ATOM 2 CA VAL A 1 6.590 2.060 7.870 1.00 0.00 C ATOM 3 C VAL A 1 5.707 1.626 6.706 1.00 0.00 C ATOM 4 O VAL A 1 4.544 2.002 6.662 1.00 0.00 O ATOM 5 CB VAL A 1 6.223 1.357 9.193 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.814 1.670 9.722 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.393 -0.162 9.069 1.00 0.00 C ATOM 0 H1 VAL A 1 6.872 3.809 8.945 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.178 3.958 7.282 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.579 3.869 7.846 1.00 0.00 H new ATOM 0 HA VAL A 1 7.612 1.750 7.653 1.00 0.00 H new ATOM 0 HB VAL A 1 6.921 1.764 9.924 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.647 1.131 10.655 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.722 2.741 9.901 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.072 1.360 8.986 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.128 -0.636 10.014 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.742 -0.538 8.280 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.430 -0.393 8.825 1.00 0.00 H new ATOM 19 N GLY A 2 6.255 0.866 5.752 1.00 0.00 N ATOM 20 CA GLY A 2 5.503 0.403 4.580 1.00 0.00 C ATOM 21 C GLY A 2 5.480 1.381 3.399 1.00 0.00 C ATOM 22 O GLY A 2 4.723 1.148 2.461 1.00 0.00 O ATOM 0 H GLY A 2 7.227 0.556 5.769 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.930 -0.541 4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.476 0.198 4.883 1.00 0.00 H new ATOM 26 N GLU A 3 6.289 2.449 3.423 1.00 0.00 N ATOM 27 CA GLU A 3 6.498 3.416 2.338 1.00 0.00 C ATOM 28 C GLU A 3 6.756 2.705 0.994 1.00 0.00 C ATOM 29 O GLU A 3 7.833 2.136 0.796 1.00 0.00 O ATOM 30 CB GLU A 3 7.677 4.350 2.683 1.00 0.00 C ATOM 31 CG GLU A 3 7.417 5.380 3.799 1.00 0.00 C ATOM 32 CD GLU A 3 7.324 4.818 5.228 1.00 0.00 C ATOM 33 OE1 GLU A 3 7.645 3.632 5.474 1.00 0.00 O ATOM 34 OE2 GLU A 3 6.877 5.554 6.139 1.00 0.00 O ATOM 0 H GLU A 3 6.846 2.673 4.247 1.00 0.00 H new ATOM 0 HA GLU A 3 5.589 4.009 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.529 3.735 2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.966 4.887 1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.214 6.123 3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.487 5.903 3.574 1.00 0.00 H new ATOM 41 N CYS A 4 5.769 2.720 0.082 1.00 0.00 N ATOM 42 CA CYS A 4 5.701 1.831 -1.086 1.00 0.00 C ATOM 43 C CYS A 4 6.990 1.796 -1.914 1.00 0.00 C ATOM 44 O CYS A 4 7.722 2.792 -1.987 1.00 0.00 O ATOM 45 CB CYS A 4 4.539 2.239 -2.005 1.00 0.00 C ATOM 46 SG CYS A 4 2.891 2.298 -1.269 1.00 0.00 S ATOM 0 H CYS A 4 4.981 3.365 0.139 1.00 0.00 H new ATOM 0 HA CYS A 4 5.546 0.831 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.762 3.224 -2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.510 1.543 -2.844 1.00 0.00 H new ATOM 51 N VAL A 5 7.223 0.688 -2.630 1.00 0.00 N ATOM 52 CA VAL A 5 8.316 0.502 -3.600 1.00 0.00 C ATOM 53 C VAL A 5 8.000 1.317 -4.862 1.00 0.00 C ATOM 54 O VAL A 5 7.594 0.815 -5.916 1.00 0.00 O ATOM 55 CB VAL A 5 8.599 -0.990 -3.878 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.849 -1.145 -4.758 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.847 -1.764 -2.575 1.00 0.00 C ATOM 0 H VAL A 5 6.632 -0.139 -2.547 1.00 0.00 H new ATOM 0 HA VAL A 5 9.249 0.879 -3.181 1.00 0.00 H new ATOM 0 HB VAL A 5 7.721 -1.391 -4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.034 -2.203 -4.944 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.692 -0.632 -5.707 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.709 -0.711 -4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.043 -2.811 -2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.707 -1.339 -2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.967 -1.692 -1.936 1.00 0.00 H new ATOM 67 N ARG A 6 8.111 2.631 -4.658 1.00 0.00 N ATOM 68 CA ARG A 6 7.776 3.790 -5.486 1.00 0.00 C ATOM 69 C ARG A 6 6.542 3.546 -6.371 1.00 0.00 C ATOM 70 O ARG A 6 6.579 3.728 -7.587 1.00 0.00 O ATOM 71 CB ARG A 6 9.044 4.269 -6.215 1.00 0.00 C ATOM 72 CG ARG A 6 10.291 4.425 -5.308 1.00 0.00 C ATOM 73 CD ARG A 6 10.110 5.289 -4.042 1.00 0.00 C ATOM 74 NE ARG A 6 9.792 4.510 -2.818 1.00 0.00 N ATOM 75 CZ ARG A 6 10.606 4.110 -1.845 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.893 4.369 -1.852 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.122 3.425 -0.836 1.00 0.00 N ATOM 0 H ARG A 6 8.498 2.952 -3.771 1.00 0.00 H new ATOM 0 HA ARG A 6 7.451 4.620 -4.859 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.277 3.563 -7.012 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.834 5.228 -6.689 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.617 3.431 -5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.096 4.855 -5.904 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.023 5.859 -3.870 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.312 6.011 -4.218 1.00 0.00 H new ATOM 0 HE ARG A 6 8.813 4.245 -2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.303 4.895 -2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.483 4.044 -1.086 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.127 3.202 -0.801 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.741 3.115 -0.086 1.00 0.00 H new ATOM 91 N GLY A 7 5.473 3.064 -5.720 1.00 0.00 N ATOM 92 CA GLY A 7 4.175 2.695 -6.294 1.00 0.00 C ATOM 93 C GLY A 7 3.780 1.219 -6.110 1.00 0.00 C ATOM 94 O GLY A 7 2.600 0.901 -6.238 1.00 0.00 O ATOM 0 H GLY A 7 5.496 2.912 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.404 3.321 -5.844 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.188 2.922 -7.360 1.00 0.00 H new ATOM 98 N ARG A 8 4.728 0.319 -5.800 1.00 0.00 N ATOM 99 CA ARG A 8 4.525 -1.136 -5.720 1.00 0.00 C ATOM 100 C ARG A 8 4.615 -1.638 -4.271 1.00 0.00 C ATOM 101 O ARG A 8 5.130 -0.937 -3.400 1.00 0.00 O ATOM 102 CB ARG A 8 5.584 -1.823 -6.600 1.00 0.00 C ATOM 103 CG ARG A 8 5.504 -1.438 -8.088 1.00 0.00 C ATOM 104 CD ARG A 8 6.880 -1.531 -8.774 1.00 0.00 C ATOM 105 NE ARG A 8 6.981 -0.577 -9.895 1.00 0.00 N ATOM 106 CZ ARG A 8 7.093 0.743 -9.783 1.00 0.00 C ATOM 107 NH1 ARG A 8 7.273 1.337 -8.627 1.00 0.00 N ATOM 108 NH2 ARG A 8 7.003 1.512 -10.841 1.00 0.00 N ATOM 0 H ARG A 8 5.688 0.594 -5.591 1.00 0.00 H new ATOM 0 HA ARG A 8 3.525 -1.380 -6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.575 -1.571 -6.222 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.473 -2.903 -6.508 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.798 -2.095 -8.597 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.118 -0.423 -8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.666 -1.327 -8.047 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.039 -2.545 -9.140 1.00 0.00 H new ATOM 0 HE ARG A 8 6.963 -0.964 -10.839 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.332 0.783 -7.773 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.354 2.353 -8.583 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.846 1.099 -11.760 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.090 2.524 -10.745 1.00 0.00 H new ATOM 122 N CYS A 9 4.144 -2.864 -4.027 1.00 0.00 N ATOM 123 CA CYS A 9 4.060 -3.492 -2.708 1.00 0.00 C ATOM 124 C CYS A 9 4.331 -5.009 -2.790 1.00 0.00 C ATOM 125 O CYS A 9 4.346 -5.554 -3.896 1.00 0.00 O ATOM 126 CB CYS A 9 2.658 -3.209 -2.145 1.00 0.00 C ATOM 127 SG CYS A 9 2.388 -1.476 -1.717 1.00 0.00 S ATOM 0 H CYS A 9 3.798 -3.468 -4.772 1.00 0.00 H new ATOM 0 HA CYS A 9 4.822 -3.077 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.912 -3.514 -2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.501 -3.823 -1.258 1.00 0.00 H new ATOM 132 N PRO A 10 4.532 -5.695 -1.645 1.00 0.00 N ATOM 133 CA PRO A 10 4.637 -7.153 -1.573 1.00 0.00 C ATOM 134 C PRO A 10 3.469 -7.902 -2.232 1.00 0.00 C ATOM 135 O PRO A 10 2.356 -7.386 -2.330 1.00 0.00 O ATOM 136 CB PRO A 10 4.704 -7.483 -0.077 1.00 0.00 C ATOM 137 CG PRO A 10 5.319 -6.230 0.538 1.00 0.00 C ATOM 138 CD PRO A 10 4.737 -5.113 -0.324 1.00 0.00 C ATOM 0 HA PRO A 10 5.516 -7.480 -2.128 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.715 -7.687 0.333 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.316 -8.365 0.112 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.044 -6.117 1.587 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.408 -6.250 0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.798 -4.747 0.092 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.417 -4.262 -0.373 1.00 0.00 H new ATOM 146 N SER A 11 3.720 -9.156 -2.623 1.00 0.00 N ATOM 147 CA SER A 11 2.799 -10.058 -3.323 1.00 0.00 C ATOM 148 C SER A 11 1.444 -10.209 -2.618 1.00 0.00 C ATOM 149 O SER A 11 1.308 -11.000 -1.687 1.00 0.00 O ATOM 150 CB SER A 11 3.466 -11.427 -3.503 1.00 0.00 C ATOM 151 OG SER A 11 4.719 -11.274 -4.143 1.00 0.00 O ATOM 0 H SER A 11 4.625 -9.594 -2.449 1.00 0.00 H new ATOM 0 HA SER A 11 2.586 -9.612 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.600 -11.906 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.823 -12.079 -4.095 1.00 0.00 H new ATOM 0 HG SER A 11 5.140 -12.152 -4.253 1.00 0.00 H new ATOM 157 N GLY A 12 0.441 -9.448 -3.072 1.00 0.00 N ATOM 158 CA GLY A 12 -0.924 -9.454 -2.539 1.00 0.00 C ATOM 159 C GLY A 12 -1.287 -8.234 -1.682 1.00 0.00 C ATOM 160 O GLY A 12 -2.439 -8.133 -1.263 1.00 0.00 O ATOM 0 H GLY A 12 0.562 -8.792 -3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.624 -9.516 -3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.061 -10.354 -1.940 1.00 0.00 H new ATOM 164 N MET A 13 -0.343 -7.317 -1.432 1.00 0.00 N ATOM 165 CA MET A 13 -0.597 -6.000 -0.837 1.00 0.00 C ATOM 166 C MET A 13 -0.786 -4.923 -1.914 1.00 0.00 C ATOM 167 O MET A 13 -0.462 -5.117 -3.085 1.00 0.00 O ATOM 168 CB MET A 13 0.569 -5.605 0.083 1.00 0.00 C ATOM 169 CG MET A 13 0.677 -6.494 1.321 1.00 0.00 C ATOM 170 SD MET A 13 1.923 -5.907 2.495 1.00 0.00 S ATOM 171 CE MET A 13 1.730 -7.166 3.782 1.00 0.00 C ATOM 0 H MET A 13 0.642 -7.475 -1.643 1.00 0.00 H new ATOM 0 HA MET A 13 -1.518 -6.070 -0.258 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.502 -5.657 -0.478 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.443 -4.569 0.396 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.292 -6.538 1.818 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.924 -7.510 1.013 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.426 -6.964 4.596 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.709 -7.143 4.163 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.938 -8.150 3.362 1.00 0.00 H new ATOM 181 N CYS A 14 -1.269 -3.753 -1.489 1.00 0.00 N ATOM 182 CA CYS A 14 -1.626 -2.622 -2.344 1.00 0.00 C ATOM 183 C CYS A 14 -1.054 -1.316 -1.781 1.00 0.00 C ATOM 184 O CYS A 14 -1.029 -1.124 -0.563 1.00 0.00 O ATOM 185 CB CYS A 14 -3.156 -2.531 -2.438 1.00 0.00 C ATOM 186 SG CYS A 14 -3.994 -4.037 -2.986 1.00 0.00 S ATOM 0 H CYS A 14 -1.428 -3.562 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.203 -2.775 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.547 -2.255 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.413 -1.723 -3.123 1.00 0.00 H new ATOM 191 N CYS A 15 -0.620 -0.413 -2.668 1.00 0.00 N ATOM 192 CA CYS A 15 -0.125 0.910 -2.294 1.00 0.00 C ATOM 193 C CYS A 15 -1.297 1.879 -2.103 1.00 0.00 C ATOM 194 O CYS A 15 -1.968 2.250 -3.064 1.00 0.00 O ATOM 195 CB CYS A 15 0.864 1.431 -3.346 1.00 0.00 C ATOM 196 SG CYS A 15 1.712 2.937 -2.802 1.00 0.00 S ATOM 0 H CYS A 15 -0.604 -0.585 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 15 0.408 0.833 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.602 0.659 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.331 1.632 -4.275 1.00 0.00 H new ATOM 201 N SER A 16 -1.565 2.257 -0.852 1.00 0.00 N ATOM 202 CA SER A 16 -2.608 3.226 -0.503 1.00 0.00 C ATOM 203 C SER A 16 -2.263 4.662 -0.923 1.00 0.00 C ATOM 204 O SER A 16 -1.099 5.015 -1.126 1.00 0.00 O ATOM 205 CB SER A 16 -2.875 3.191 1.003 1.00 0.00 C ATOM 206 OG SER A 16 -1.727 3.595 1.727 1.00 0.00 O ATOM 0 H SER A 16 -1.059 1.896 -0.043 1.00 0.00 H new ATOM 0 HA SER A 16 -3.500 2.932 -1.056 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.712 3.847 1.244 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.163 2.183 1.302 1.00 0.00 H new ATOM 0 HG SER A 16 -1.024 2.920 1.629 1.00 0.00 H new ATOM 212 N GLN A 17 -3.283 5.532 -0.936 1.00 0.00 N ATOM 213 CA GLN A 17 -3.165 6.972 -1.212 1.00 0.00 C ATOM 214 C GLN A 17 -2.209 7.729 -0.270 1.00 0.00 C ATOM 215 O GLN A 17 -1.765 8.824 -0.596 1.00 0.00 O ATOM 216 CB GLN A 17 -4.571 7.592 -1.177 1.00 0.00 C ATOM 217 CG GLN A 17 -5.193 7.619 0.234 1.00 0.00 C ATOM 218 CD GLN A 17 -6.693 7.889 0.189 1.00 0.00 C ATOM 219 OE1 GLN A 17 -7.478 7.191 0.983 1.00 0.00 O flip ATOM 220 NE2 GLN A 17 -7.187 8.712 -0.564 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.244 5.244 -0.749 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.715 7.073 -2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.521 8.610 -1.564 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.225 7.030 -1.844 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.010 6.665 0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.704 8.388 0.832 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.590 9.259 -1.184 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.197 8.853 -0.573 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.555 6.102 3.421 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.692 7.194 3.619 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.213 8.408 4.105 1.00 0.00 C HETATM 232 C4 NAL A 18 -4.587 8.537 4.389 1.00 0.00 C HETATM 233 C4A NAL A 18 -5.453 7.453 4.160 1.00 0.00 C HETATM 234 C5 NAL A 18 -6.831 7.565 4.425 1.00 0.00 C HETATM 235 C6 NAL A 18 -7.693 6.483 4.166 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.176 5.283 3.646 1.00 0.00 C HETATM 237 C8 NAL A 18 -5.796 5.156 3.407 1.00 0.00 C HETATM 238 C8A NAL A 18 -4.932 6.236 3.664 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.227 7.077 3.234 1.00 0.00 C HETATM 240 CA NAL A 18 -0.895 7.652 1.845 1.00 0.00 C HETATM 241 C NAL A 18 0.560 7.329 1.452 1.00 0.00 C HETATM 242 N NAL A 18 -1.870 7.137 0.882 1.00 0.00 N HETATM 243 O NAL A 18 1.478 7.681 2.188 1.00 0.00 O HETATM 0 HA NAL A 18 -0.968 8.740 1.857 1.00 0.00 H new HETATM 0 H92 NAL A 18 -0.624 7.591 3.982 1.00 0.00 H new HETATM 0 H91 NAL A 18 -0.939 6.026 3.259 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.395 4.219 3.022 1.00 0.00 H new HETATM 0 H7 NAL A 18 -7.845 4.451 3.428 1.00 0.00 H new HETATM 0 H6 NAL A 18 -8.760 6.575 4.368 1.00 0.00 H new HETATM 0 H5 NAL A 18 -7.232 8.493 4.832 1.00 0.00 H new HETATM 0 H4 NAL A 18 -4.978 9.474 4.785 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.547 9.256 4.263 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.154 5.148 3.078 1.00 0.00 H new HETATM 0 H NAL A 18 -2.608 6.505 1.192 1.00 0.00 H new ATOM 255 N GLY A 19 0.784 6.628 0.328 1.00 0.00 N ATOM 256 CA GLY A 19 2.102 6.130 -0.074 1.00 0.00 C ATOM 257 C GLY A 19 2.553 4.912 0.738 1.00 0.00 C ATOM 258 O GLY A 19 3.744 4.607 0.769 1.00 0.00 O ATOM 0 H GLY A 19 0.043 6.391 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.078 5.867 -1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.836 6.928 0.039 1.00 0.00 H new ATOM 262 N TYR A 20 1.617 4.237 1.419 1.00 0.00 N ATOM 263 CA TYR A 20 1.862 3.131 2.348 1.00 0.00 C ATOM 264 C TYR A 20 1.261 1.833 1.797 1.00 0.00 C ATOM 265 O TYR A 20 0.091 1.818 1.399 1.00 0.00 O ATOM 266 CB TYR A 20 1.243 3.460 3.722 1.00 0.00 C ATOM 267 CG TYR A 20 2.116 4.219 4.706 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.038 5.197 4.279 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.020 3.913 6.080 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.919 5.787 5.201 1.00 0.00 C ATOM 271 CE2 TYR A 20 2.887 4.517 7.010 1.00 0.00 C ATOM 272 CZ TYR A 20 3.870 5.421 6.560 1.00 0.00 C ATOM 273 OH TYR A 20 4.842 5.855 7.403 1.00 0.00 O ATOM 0 H TYR A 20 0.625 4.459 1.332 1.00 0.00 H new ATOM 0 HA TYR A 20 2.937 2.995 2.463 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.336 4.041 3.555 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.940 2.524 4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.067 5.493 3.241 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.275 3.209 6.421 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.635 6.523 4.867 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.799 4.289 8.062 1.00 0.00 H new ATOM 0 HH TYR A 20 5.631 6.117 6.885 1.00 0.00 H new ATOM 283 N CYS A 21 2.044 0.752 1.804 1.00 0.00 N ATOM 284 CA CYS A 21 1.599 -0.606 1.501 1.00 0.00 C ATOM 285 C CYS A 21 0.761 -1.218 2.630 1.00 0.00 C ATOM 286 O CYS A 21 0.971 -0.927 3.807 1.00 0.00 O ATOM 287 CB CYS A 21 2.821 -1.502 1.267 1.00 0.00 C ATOM 288 SG CYS A 21 3.740 -1.126 -0.239 1.00 0.00 S ATOM 0 H CYS A 21 3.038 0.802 2.028 1.00 0.00 H new ATOM 0 HA CYS A 21 0.974 -0.545 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.493 -1.411 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.493 -2.541 1.229 1.00 0.00 H new ATOM 293 N GLY A 22 -0.126 -2.147 2.262 1.00 0.00 N ATOM 294 CA GLY A 22 -0.908 -2.949 3.199 1.00 0.00 C ATOM 295 C GLY A 22 -1.979 -3.776 2.489 1.00 0.00 C ATOM 296 O GLY A 22 -1.962 -3.907 1.262 1.00 0.00 O ATOM 0 H GLY A 22 -0.322 -2.365 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.243 -3.614 3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.381 -2.294 3.930 1.00 0.00 H new ATOM 300 N LYS A 23 -2.915 -4.336 3.266 1.00 0.00 N ATOM 301 CA LYS A 23 -4.077 -5.088 2.778 1.00 0.00 C ATOM 302 C LYS A 23 -5.347 -4.690 3.542 1.00 0.00 C ATOM 303 O LYS A 23 -5.258 -4.021 4.571 1.00 0.00 O ATOM 304 CB LYS A 23 -3.791 -6.599 2.883 1.00 0.00 C ATOM 305 CG LYS A 23 -4.254 -7.292 1.600 1.00 0.00 C ATOM 306 CD LYS A 23 -4.424 -8.807 1.759 1.00 0.00 C ATOM 307 CE LYS A 23 -4.948 -9.425 0.459 1.00 0.00 C ATOM 308 NZ LYS A 23 -6.330 -8.984 0.149 1.00 0.00 N ATOM 0 H LYS A 23 -2.883 -4.276 4.284 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.252 -4.845 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.726 -6.769 3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.309 -7.020 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.202 -6.858 1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.532 -7.095 0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.469 -9.260 2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.116 -9.018 2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.288 -9.152 -0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.924 -10.512 0.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.638 -9.413 -0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.969 -9.282 0.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.353 -7.948 0.063 1.00 0.00 H new ATOM 322 N GLY A 24 -6.529 -5.084 3.055 1.00 0.00 N ATOM 323 CA GLY A 24 -7.797 -4.668 3.655 1.00 0.00 C ATOM 324 C GLY A 24 -8.247 -3.259 3.228 1.00 0.00 C ATOM 325 O GLY A 24 -7.642 -2.659 2.332 1.00 0.00 O ATOM 0 H GLY A 24 -6.631 -5.693 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.571 -5.386 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.703 -4.697 4.741 1.00 0.00 H new ATOM 329 N PRO A 25 -9.329 -2.732 3.842 1.00 0.00 N ATOM 330 CA PRO A 25 -10.052 -1.526 3.426 1.00 0.00 C ATOM 331 C PRO A 25 -9.207 -0.329 2.987 1.00 0.00 C ATOM 332 O PRO A 25 -9.463 0.242 1.932 1.00 0.00 O ATOM 333 CB PRO A 25 -10.970 -1.180 4.601 1.00 0.00 C ATOM 334 CG PRO A 25 -11.327 -2.558 5.151 1.00 0.00 C ATOM 335 CD PRO A 25 -10.036 -3.355 4.957 1.00 0.00 C ATOM 0 HA PRO A 25 -10.589 -1.750 2.505 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.464 -0.564 5.344 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.854 -0.629 4.278 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.617 -2.510 6.201 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.161 -3.004 4.610 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.428 -3.335 5.862 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.254 -4.401 4.742 1.00 0.00 H new ATOM 343 N LYS A 26 -8.188 0.039 3.774 1.00 0.00 N ATOM 344 CA LYS A 26 -7.314 1.194 3.524 1.00 0.00 C ATOM 345 C LYS A 26 -6.350 1.025 2.337 1.00 0.00 C ATOM 346 O LYS A 26 -5.704 2.000 1.962 1.00 0.00 O ATOM 347 CB LYS A 26 -6.525 1.515 4.806 1.00 0.00 C ATOM 348 CG LYS A 26 -7.381 2.216 5.873 1.00 0.00 C ATOM 349 CD LYS A 26 -6.578 2.561 7.140 1.00 0.00 C ATOM 350 CE LYS A 26 -5.439 3.573 6.930 1.00 0.00 C ATOM 351 NZ LYS A 26 -5.934 4.925 6.574 1.00 0.00 N ATOM 0 H LYS A 26 -7.942 -0.470 4.623 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.969 2.020 3.246 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.122 0.591 5.220 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.675 2.149 4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.802 3.130 5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.219 1.573 6.142 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.263 2.957 7.890 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.157 1.642 7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.843 3.637 7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.779 3.213 6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.248 5.392 5.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.849 4.842 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.053 5.490 7.439 1.00 0.00 H new ATOM 365 N TYR A 27 -6.237 -0.178 1.761 1.00 0.00 N ATOM 366 CA TYR A 27 -5.192 -0.527 0.795 1.00 0.00 C ATOM 367 C TYR A 27 -5.753 -1.282 -0.418 1.00 0.00 C ATOM 368 O TYR A 27 -5.624 -0.812 -1.544 1.00 0.00 O ATOM 369 CB TYR A 27 -4.107 -1.355 1.503 1.00 0.00 C ATOM 370 CG TYR A 27 -3.519 -0.726 2.755 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.403 0.123 2.655 1.00 0.00 C ATOM 372 CD2 TYR A 27 -4.067 -1.007 4.020 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.856 0.711 3.811 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.506 -0.448 5.184 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.399 0.424 5.080 1.00 0.00 C ATOM 376 OH TYR A 27 -1.859 0.988 6.193 1.00 0.00 O ATOM 0 H TYR A 27 -6.879 -0.946 1.957 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.757 0.396 0.411 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.529 -2.324 1.768 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.298 -1.542 0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.964 0.325 1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.926 -1.657 4.099 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.017 1.385 3.725 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.920 -0.685 6.153 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.352 0.687 6.985 1.00 0.00 H new ATOM 386 N CYS A 28 -6.358 -2.450 -0.184 1.00 0.00 N ATOM 387 CA CYS A 28 -6.831 -3.396 -1.191 1.00 0.00 C ATOM 388 C CYS A 28 -8.361 -3.605 -1.148 1.00 0.00 C ATOM 389 O CYS A 28 -8.885 -4.428 -1.895 1.00 0.00 O ATOM 390 CB CYS A 28 -6.153 -4.745 -0.928 1.00 0.00 C ATOM 391 SG CYS A 28 -4.377 -4.950 -1.212 1.00 0.00 S ATOM 0 H CYS A 28 -6.539 -2.776 0.765 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.584 -2.990 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.345 -5.004 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.665 -5.487 -1.540 1.00 0.00 H new ATOM 396 N GLY A 29 -9.083 -2.956 -0.226 1.00 0.00 N ATOM 397 CA GLY A 29 -10.503 -3.214 0.042 1.00 0.00 C ATOM 398 C GLY A 29 -10.740 -4.485 0.874 1.00 0.00 C ATOM 399 O GLY A 29 -11.549 -4.477 1.807 1.00 0.00 O ATOM 0 H GLY A 29 -8.689 -2.224 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.928 -2.359 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.035 -3.303 -0.905 1.00 0.00 H new ATOM 403 N ARG A 30 -10.019 -5.571 0.563 1.00 0.00 N ATOM 404 CA ARG A 30 -10.011 -6.865 1.256 1.00 0.00 C ATOM 405 C ARG A 30 -8.594 -7.455 1.345 1.00 0.00 C ATOM 406 O ARG A 30 -7.620 -6.748 1.001 1.00 0.00 O ATOM 407 CB ARG A 30 -10.971 -7.826 0.518 1.00 0.00 C ATOM 408 CG ARG A 30 -11.675 -8.796 1.481 1.00 0.00 C ATOM 409 CD ARG A 30 -13.050 -8.297 1.957 1.00 0.00 C ATOM 410 NE ARG A 30 -13.026 -6.892 2.401 1.00 0.00 N ATOM 411 CZ ARG A 30 -13.904 -6.259 3.161 1.00 0.00 C ATOM 412 NH1 ARG A 30 -14.923 -6.865 3.720 1.00 0.00 N ATOM 413 NH2 ARG A 30 -13.750 -4.975 3.353 1.00 0.00 N ATOM 414 OXT ARG A 30 -8.451 -8.646 1.695 1.00 0.00 O ATOM 0 H ARG A 30 -9.383 -5.567 -0.234 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.351 -6.722 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.719 -7.246 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.412 -8.396 -0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.798 -9.760 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.037 -8.961 2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.771 -8.405 1.147 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.396 -8.926 2.777 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.232 -6.337 2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.063 -7.865 3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.576 -6.337 4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.967 -4.485 2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.413 -4.463 3.935 1.00 0.00 H new TER 428 ARG A 30