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+ 164:sc= 1.36 (180deg=0.995) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.145 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -178:sc= -0.244 (180deg=-0.252) USER MOD Single : A 16 SER OG : rot -84:sc= 1.39 USER MOD Single : A 17 GLN : amide:sc= 1.92 K(o=1.9,f=-6.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 1.23 (180deg=1.04) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 0.63 (180deg=-0.727!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.589 -0.453 6.457 1.00 0.00 N ATOM 2 CA VAL A 1 3.017 -0.081 6.584 1.00 0.00 C ATOM 3 C VAL A 1 3.896 -1.139 5.952 1.00 0.00 C ATOM 4 O VAL A 1 3.511 -2.301 5.930 1.00 0.00 O ATOM 5 CB VAL A 1 3.485 0.117 8.036 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.396 1.604 8.347 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.738 -0.738 9.067 1.00 0.00 C ATOM 0 H1 VAL A 1 1.021 0.120 7.113 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.271 -0.280 5.482 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.471 -1.461 6.686 1.00 0.00 H new ATOM 0 HA VAL A 1 3.109 0.876 6.071 1.00 0.00 H new ATOM 0 HB VAL A 1 4.513 -0.235 8.117 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.721 1.781 9.372 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.037 2.158 7.662 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.365 1.939 8.230 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.132 -0.535 10.063 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.676 -0.494 9.041 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.874 -1.794 8.832 1.00 0.00 H new ATOM 19 N GLY A 2 5.095 -0.792 5.489 1.00 0.00 N ATOM 20 CA GLY A 2 5.703 0.537 5.332 1.00 0.00 C ATOM 21 C GLY A 2 5.101 1.355 4.183 1.00 0.00 C ATOM 22 O GLY A 2 3.907 1.240 3.893 1.00 0.00 O ATOM 0 H GLY A 2 5.742 -1.516 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.587 1.093 6.262 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.773 0.420 5.162 1.00 0.00 H new ATOM 26 N GLU A 3 5.919 2.211 3.560 1.00 0.00 N ATOM 27 CA GLU A 3 5.590 2.886 2.298 1.00 0.00 C ATOM 28 C GLU A 3 5.126 1.901 1.205 1.00 0.00 C ATOM 29 O GLU A 3 5.383 0.698 1.271 1.00 0.00 O ATOM 30 CB GLU A 3 6.797 3.698 1.787 1.00 0.00 C ATOM 31 CG GLU A 3 8.043 2.848 1.470 1.00 0.00 C ATOM 32 CD GLU A 3 8.988 3.536 0.480 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.305 4.736 0.639 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.458 2.872 -0.473 1.00 0.00 O ATOM 0 H GLU A 3 6.840 2.458 3.922 1.00 0.00 H new ATOM 0 HA GLU A 3 4.759 3.559 2.510 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.502 4.239 0.888 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.061 4.445 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.581 2.639 2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.729 1.888 1.060 1.00 0.00 H new ATOM 41 N CYS A 4 4.514 2.423 0.141 1.00 0.00 N ATOM 42 CA CYS A 4 4.561 1.757 -1.156 1.00 0.00 C ATOM 43 C CYS A 4 6.014 1.789 -1.647 1.00 0.00 C ATOM 44 O CYS A 4 6.562 2.871 -1.849 1.00 0.00 O ATOM 45 CB CYS A 4 3.610 2.434 -2.144 1.00 0.00 C ATOM 46 SG CYS A 4 1.911 2.642 -1.564 1.00 0.00 S ATOM 0 H CYS A 4 3.986 3.296 0.153 1.00 0.00 H new ATOM 0 HA CYS A 4 4.231 0.722 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.013 3.415 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.593 1.850 -3.064 1.00 0.00 H new ATOM 51 N VAL A 5 6.636 0.616 -1.815 1.00 0.00 N ATOM 52 CA VAL A 5 8.065 0.395 -2.093 1.00 0.00 C ATOM 53 C VAL A 5 8.485 1.115 -3.380 1.00 0.00 C ATOM 54 O VAL A 5 8.244 0.609 -4.479 1.00 0.00 O ATOM 55 CB VAL A 5 8.385 -1.116 -2.146 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.888 -1.355 -2.350 1.00 0.00 C ATOM 57 CG2 VAL A 5 7.965 -1.823 -0.848 1.00 0.00 C ATOM 0 H VAL A 5 6.123 -0.264 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 5 8.648 0.822 -1.277 1.00 0.00 H new ATOM 0 HB VAL A 5 7.824 -1.524 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.085 -2.427 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.205 -0.898 -3.288 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.443 -0.910 -1.524 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.204 -2.884 -0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.501 -1.385 -0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.892 -1.702 -0.698 1.00 0.00 H new ATOM 67 N ARG A 6 9.015 2.343 -3.263 1.00 0.00 N ATOM 68 CA ARG A 6 9.113 3.316 -4.380 1.00 0.00 C ATOM 69 C ARG A 6 7.827 3.362 -5.238 1.00 0.00 C ATOM 70 O ARG A 6 7.885 3.467 -6.465 1.00 0.00 O ATOM 71 CB ARG A 6 10.372 3.043 -5.243 1.00 0.00 C ATOM 72 CG ARG A 6 11.737 3.060 -4.530 1.00 0.00 C ATOM 73 CD ARG A 6 12.351 4.455 -4.272 1.00 0.00 C ATOM 74 NE ARG A 6 11.539 5.337 -3.410 1.00 0.00 N ATOM 75 CZ ARG A 6 11.132 5.088 -2.172 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.561 4.054 -1.502 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.234 5.845 -1.593 1.00 0.00 N ATOM 0 H ARG A 6 9.393 2.699 -2.385 1.00 0.00 H new ATOM 0 HA ARG A 6 9.219 4.306 -3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.251 2.069 -5.716 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.400 3.784 -6.042 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.631 2.549 -3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.442 2.479 -5.125 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.332 4.326 -3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.508 4.951 -5.230 1.00 0.00 H new ATOM 0 HE ARG A 6 11.261 6.234 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.228 3.411 -1.929 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.230 3.889 -0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.837 6.640 -2.094 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.932 5.640 -0.641 1.00 0.00 H new ATOM 91 N GLY A 7 6.655 3.206 -4.616 1.00 0.00 N ATOM 92 CA GLY A 7 5.334 3.143 -5.251 1.00 0.00 C ATOM 93 C GLY A 7 4.763 1.736 -5.504 1.00 0.00 C ATOM 94 O GLY A 7 3.613 1.647 -5.926 1.00 0.00 O ATOM 0 H GLY A 7 6.598 3.115 -3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.628 3.691 -4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.388 3.666 -6.206 1.00 0.00 H new ATOM 98 N ARG A 8 5.510 0.645 -5.263 1.00 0.00 N ATOM 99 CA ARG A 8 5.042 -0.738 -5.444 1.00 0.00 C ATOM 100 C ARG A 8 4.472 -1.354 -4.151 1.00 0.00 C ATOM 101 O ARG A 8 4.640 -0.827 -3.055 1.00 0.00 O ATOM 102 CB ARG A 8 6.203 -1.607 -5.977 1.00 0.00 C ATOM 103 CG ARG A 8 6.571 -1.401 -7.459 1.00 0.00 C ATOM 104 CD ARG A 8 7.739 -0.436 -7.732 1.00 0.00 C ATOM 105 NE ARG A 8 7.349 0.984 -7.817 1.00 0.00 N ATOM 106 CZ ARG A 8 6.692 1.594 -8.795 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.185 0.950 -9.820 1.00 0.00 N ATOM 108 NH2 ARG A 8 6.551 2.895 -8.749 1.00 0.00 N ATOM 0 H ARG A 8 6.473 0.702 -4.931 1.00 0.00 H new ATOM 0 HA ARG A 8 4.225 -0.712 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.088 -1.408 -5.372 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.944 -2.655 -5.829 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.818 -2.371 -7.891 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.690 -1.033 -7.985 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.481 -0.550 -6.941 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.222 -0.724 -8.666 1.00 0.00 H new ATOM 0 HE ARG A 8 7.618 1.569 -7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.289 -0.062 -9.888 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.687 1.462 -10.549 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.943 3.423 -7.970 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.049 3.380 -9.493 1.00 0.00 H new ATOM 122 N CYS A 9 3.858 -2.531 -4.290 1.00 0.00 N ATOM 123 CA CYS A 9 3.556 -3.486 -3.223 1.00 0.00 C ATOM 124 C CYS A 9 3.835 -4.910 -3.741 1.00 0.00 C ATOM 125 O CYS A 9 3.812 -5.113 -4.958 1.00 0.00 O ATOM 126 CB CYS A 9 2.082 -3.353 -2.822 1.00 0.00 C ATOM 127 SG CYS A 9 1.708 -2.006 -1.675 1.00 0.00 S ATOM 0 H CYS A 9 3.541 -2.861 -5.201 1.00 0.00 H new ATOM 0 HA CYS A 9 4.179 -3.285 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.489 -3.213 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.760 -4.292 -2.371 1.00 0.00 H new ATOM 132 N PRO A 10 4.077 -5.901 -2.861 1.00 0.00 N ATOM 133 CA PRO A 10 4.249 -7.293 -3.269 1.00 0.00 C ATOM 134 C PRO A 10 2.917 -7.955 -3.657 1.00 0.00 C ATOM 135 O PRO A 10 1.833 -7.480 -3.305 1.00 0.00 O ATOM 136 CB PRO A 10 4.903 -7.979 -2.068 1.00 0.00 C ATOM 137 CG PRO A 10 4.330 -7.203 -0.888 1.00 0.00 C ATOM 138 CD PRO A 10 4.257 -5.771 -1.422 1.00 0.00 C ATOM 0 HA PRO A 10 4.864 -7.375 -4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.649 -9.038 -2.018 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.990 -7.913 -2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.348 -7.576 -0.598 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.970 -7.274 -0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.428 -5.226 -0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.167 -5.218 -1.189 1.00 0.00 H new ATOM 146 N SER A 11 3.023 -9.083 -4.368 1.00 0.00 N ATOM 147 CA SER A 11 1.941 -9.870 -4.967 1.00 0.00 C ATOM 148 C SER A 11 0.866 -10.299 -3.960 1.00 0.00 C ATOM 149 O SER A 11 0.951 -11.371 -3.366 1.00 0.00 O ATOM 150 CB SER A 11 2.539 -11.095 -5.673 1.00 0.00 C ATOM 151 OG SER A 11 3.541 -10.686 -6.585 1.00 0.00 O ATOM 0 H SER A 11 3.935 -9.500 -4.553 1.00 0.00 H new ATOM 0 HA SER A 11 1.433 -9.227 -5.686 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.962 -11.779 -4.937 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.756 -11.640 -6.200 1.00 0.00 H new ATOM 0 HG SER A 11 3.919 -11.473 -7.030 1.00 0.00 H new ATOM 157 N GLY A 12 -0.156 -9.455 -3.783 1.00 0.00 N ATOM 158 CA GLY A 12 -1.287 -9.677 -2.882 1.00 0.00 C ATOM 159 C GLY A 12 -1.537 -8.548 -1.878 1.00 0.00 C ATOM 160 O GLY A 12 -2.571 -8.577 -1.208 1.00 0.00 O ATOM 0 H GLY A 12 -0.219 -8.568 -4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.187 -9.819 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.120 -10.603 -2.332 1.00 0.00 H new ATOM 164 N MET A 13 -0.642 -7.556 -1.775 1.00 0.00 N ATOM 165 CA MET A 13 -0.855 -6.333 -0.987 1.00 0.00 C ATOM 166 C MET A 13 -1.303 -5.163 -1.882 1.00 0.00 C ATOM 167 O MET A 13 -1.260 -5.245 -3.110 1.00 0.00 O ATOM 168 CB MET A 13 0.428 -5.997 -0.206 1.00 0.00 C ATOM 169 CG MET A 13 0.713 -7.045 0.879 1.00 0.00 C ATOM 170 SD MET A 13 2.227 -6.780 1.846 1.00 0.00 S ATOM 171 CE MET A 13 1.762 -5.349 2.848 1.00 0.00 C ATOM 0 H MET A 13 0.264 -7.580 -2.243 1.00 0.00 H new ATOM 0 HA MET A 13 -1.660 -6.505 -0.273 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.272 -5.945 -0.894 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.329 -5.013 0.253 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.134 -7.072 1.564 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.772 -8.025 0.406 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.607 -5.049 3.468 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.480 -4.523 2.195 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.918 -5.611 3.487 1.00 0.00 H new ATOM 181 N CYS A 14 -1.732 -4.065 -1.257 1.00 0.00 N ATOM 182 CA CYS A 14 -2.290 -2.877 -1.902 1.00 0.00 C ATOM 183 C CYS A 14 -1.578 -1.598 -1.443 1.00 0.00 C ATOM 184 O CYS A 14 -1.293 -1.417 -0.256 1.00 0.00 O ATOM 185 CB CYS A 14 -3.818 -2.810 -1.692 1.00 0.00 C ATOM 186 SG CYS A 14 -4.511 -3.499 -0.162 1.00 0.00 S ATOM 0 H CYS A 14 -1.698 -3.977 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.114 -2.956 -2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.115 -1.763 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.291 -3.321 -2.530 1.00 0.00 H new ATOM 191 N CYS A 15 -1.284 -0.721 -2.409 1.00 0.00 N ATOM 192 CA CYS A 15 -0.693 0.598 -2.195 1.00 0.00 C ATOM 193 C CYS A 15 -1.800 1.630 -1.982 1.00 0.00 C ATOM 194 O CYS A 15 -2.604 1.872 -2.883 1.00 0.00 O ATOM 195 CB CYS A 15 0.179 0.990 -3.396 1.00 0.00 C ATOM 196 SG CYS A 15 0.832 2.677 -3.284 1.00 0.00 S ATOM 0 H CYS A 15 -1.458 -0.920 -3.394 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.062 0.567 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.011 0.290 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.408 0.894 -4.309 1.00 0.00 H new ATOM 201 N SER A 16 -1.845 2.231 -0.792 1.00 0.00 N ATOM 202 CA SER A 16 -2.815 3.275 -0.470 1.00 0.00 C ATOM 203 C SER A 16 -2.512 4.615 -1.148 1.00 0.00 C ATOM 204 O SER A 16 -1.362 4.977 -1.404 1.00 0.00 O ATOM 205 CB SER A 16 -2.898 3.477 1.042 1.00 0.00 C ATOM 206 OG SER A 16 -1.700 4.007 1.570 1.00 0.00 O ATOM 0 H SER A 16 -1.210 2.007 -0.026 1.00 0.00 H new ATOM 0 HA SER A 16 -3.773 2.928 -0.858 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.725 4.148 1.274 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.117 2.524 1.524 1.00 0.00 H new ATOM 0 HG SER A 16 -1.065 3.279 1.736 1.00 0.00 H new ATOM 212 N GLN A 17 -3.566 5.419 -1.307 1.00 0.00 N ATOM 213 CA GLN A 17 -3.546 6.819 -1.734 1.00 0.00 C ATOM 214 C GLN A 17 -2.713 7.730 -0.812 1.00 0.00 C ATOM 215 O GLN A 17 -2.335 8.827 -1.211 1.00 0.00 O ATOM 216 CB GLN A 17 -4.995 7.335 -1.862 1.00 0.00 C ATOM 217 CG GLN A 17 -5.829 7.322 -0.564 1.00 0.00 C ATOM 218 CD GLN A 17 -6.578 6.011 -0.351 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.986 4.958 -0.147 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.891 6.031 -0.401 1.00 0.00 N ATOM 0 H GLN A 17 -4.515 5.089 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.051 6.856 -2.704 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.965 8.356 -2.242 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.511 6.732 -2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.171 7.500 0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.545 8.143 -0.590 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.382 6.909 -0.571 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.420 5.169 -0.270 1.00 0.00 H new HETATM 229 C1 NAL A 18 -4.218 6.414 2.963 1.00 0.00 C HETATM 230 C2 NAL A 18 -3.480 7.610 3.018 1.00 0.00 C HETATM 231 C3 NAL A 18 -4.157 8.833 3.192 1.00 0.00 C HETATM 232 C4 NAL A 18 -5.562 8.866 3.300 1.00 0.00 C HETATM 233 C4A NAL A 18 -6.301 7.671 3.205 1.00 0.00 C HETATM 234 C5 NAL A 18 -7.708 7.685 3.274 1.00 0.00 C HETATM 235 C6 NAL A 18 -8.432 6.485 3.158 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.755 5.269 2.953 1.00 0.00 C HETATM 237 C8 NAL A 18 -6.352 5.256 2.875 1.00 0.00 C HETATM 238 C8A NAL A 18 -5.621 6.448 3.021 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.976 7.572 2.799 1.00 0.00 C HETATM 240 CA NAL A 18 -1.539 7.952 1.372 1.00 0.00 C HETATM 241 C NAL A 18 -0.046 7.643 1.153 1.00 0.00 C HETATM 242 N NAL A 18 -2.402 7.270 0.406 1.00 0.00 N HETATM 243 O NAL A 18 0.789 8.174 1.880 1.00 0.00 O HETATM 0 HA NAL A 18 -1.652 9.026 1.225 1.00 0.00 H new HETATM 0 H92 NAL A 18 -1.499 8.251 3.506 1.00 0.00 H new HETATM 0 H91 NAL A 18 -1.612 6.570 3.024 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.828 4.317 2.700 1.00 0.00 H new HETATM 0 H7 NAL A 18 -8.317 4.340 2.855 1.00 0.00 H new HETATM 0 H6 NAL A 18 -9.520 6.497 3.227 1.00 0.00 H new HETATM 0 H5 NAL A 18 -8.236 8.628 3.418 1.00 0.00 H new HETATM 0 H4 NAL A 18 -6.075 9.815 3.457 1.00 0.00 H new HETATM 0 H3 NAL A 18 -3.589 9.762 3.244 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.700 5.459 2.875 1.00 0.00 H new HETATM 0 H NAL A 18 -3.150 6.658 0.733 1.00 0.00 H new ATOM 255 N GLY A 19 0.303 6.778 0.186 1.00 0.00 N ATOM 256 CA GLY A 19 1.686 6.409 -0.130 1.00 0.00 C ATOM 257 C GLY A 19 2.229 5.230 0.684 1.00 0.00 C ATOM 258 O GLY A 19 3.428 4.964 0.634 1.00 0.00 O ATOM 0 H GLY A 19 -0.383 6.309 -0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.750 6.163 -1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.327 7.275 0.036 1.00 0.00 H new ATOM 262 N TYR A 20 1.366 4.518 1.423 1.00 0.00 N ATOM 263 CA TYR A 20 1.742 3.394 2.289 1.00 0.00 C ATOM 264 C TYR A 20 1.110 2.083 1.820 1.00 0.00 C ATOM 265 O TYR A 20 -0.049 2.072 1.393 1.00 0.00 O ATOM 266 CB TYR A 20 1.407 3.717 3.753 1.00 0.00 C ATOM 267 CG TYR A 20 2.422 4.636 4.416 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.443 6.012 4.111 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.361 4.112 5.325 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.416 6.849 4.688 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.337 4.944 5.907 1.00 0.00 C ATOM 272 CZ TYR A 20 4.369 6.317 5.581 1.00 0.00 C ATOM 273 OH TYR A 20 5.306 7.136 6.130 1.00 0.00 O ATOM 0 H TYR A 20 0.365 4.713 1.435 1.00 0.00 H new ATOM 0 HA TYR A 20 2.820 3.250 2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.422 4.182 3.799 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.347 2.787 4.318 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.711 6.425 3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.333 3.062 5.578 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.433 7.901 4.446 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.057 4.534 6.599 1.00 0.00 H new ATOM 0 HH TYR A 20 5.887 6.616 6.724 1.00 0.00 H new ATOM 283 N CYS A 21 1.871 0.989 1.908 1.00 0.00 N ATOM 284 CA CYS A 21 1.465 -0.350 1.490 1.00 0.00 C ATOM 285 C CYS A 21 0.789 -1.103 2.646 1.00 0.00 C ATOM 286 O CYS A 21 1.101 -0.865 3.813 1.00 0.00 O ATOM 287 CB CYS A 21 2.717 -1.105 1.023 1.00 0.00 C ATOM 288 SG CYS A 21 2.402 -2.647 0.126 1.00 0.00 S ATOM 0 H CYS A 21 2.818 1.015 2.285 1.00 0.00 H new ATOM 0 HA CYS A 21 0.742 -0.278 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.302 -0.444 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.332 -1.330 1.895 1.00 0.00 H new ATOM 293 N GLY A 22 -0.092 -2.056 2.337 1.00 0.00 N ATOM 294 CA GLY A 22 -0.724 -2.915 3.338 1.00 0.00 C ATOM 295 C GLY A 22 -1.752 -3.864 2.729 1.00 0.00 C ATOM 296 O GLY A 22 -1.710 -4.145 1.532 1.00 0.00 O ATOM 0 H GLY A 22 -0.388 -2.254 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.043 -3.496 3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.209 -2.294 4.091 1.00 0.00 H new ATOM 300 N LYS A 23 -2.668 -4.383 3.555 1.00 0.00 N ATOM 301 CA LYS A 23 -3.828 -5.162 3.110 1.00 0.00 C ATOM 302 C LYS A 23 -5.057 -4.813 3.959 1.00 0.00 C ATOM 303 O LYS A 23 -4.914 -4.331 5.082 1.00 0.00 O ATOM 304 CB LYS A 23 -3.467 -6.660 3.124 1.00 0.00 C ATOM 305 CG LYS A 23 -4.421 -7.502 2.263 1.00 0.00 C ATOM 306 CD LYS A 23 -3.879 -8.928 2.077 1.00 0.00 C ATOM 307 CE LYS A 23 -4.812 -9.815 1.240 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.964 -9.312 -0.146 1.00 0.00 N ATOM 0 H LYS A 23 -2.623 -4.271 4.568 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.094 -4.909 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.447 -6.788 2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.489 -7.026 4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.403 -7.541 2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.552 -7.029 1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.902 -8.881 1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.731 -9.386 3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.419 -10.832 1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.791 -9.863 1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.303 -10.081 -0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.650 -8.531 -0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.045 -8.971 -0.494 1.00 0.00 H new ATOM 322 N GLY A 24 -6.256 -5.031 3.414 1.00 0.00 N ATOM 323 CA GLY A 24 -7.519 -4.598 4.017 1.00 0.00 C ATOM 324 C GLY A 24 -7.894 -3.153 3.646 1.00 0.00 C ATOM 325 O GLY A 24 -7.146 -2.473 2.933 1.00 0.00 O ATOM 0 H GLY A 24 -6.379 -5.521 2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.317 -5.269 3.698 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.446 -4.682 5.101 1.00 0.00 H new ATOM 329 N PRO A 25 -9.055 -2.651 4.114 1.00 0.00 N ATOM 330 CA PRO A 25 -9.651 -1.403 3.627 1.00 0.00 C ATOM 331 C PRO A 25 -8.813 -0.147 3.912 1.00 0.00 C ATOM 332 O PRO A 25 -8.919 0.822 3.166 1.00 0.00 O ATOM 333 CB PRO A 25 -11.042 -1.329 4.266 1.00 0.00 C ATOM 334 CG PRO A 25 -10.919 -2.204 5.512 1.00 0.00 C ATOM 335 CD PRO A 25 -9.942 -3.292 5.074 1.00 0.00 C ATOM 0 HA PRO A 25 -9.702 -1.420 2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.310 -0.304 4.522 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.813 -1.701 3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.540 -1.641 6.365 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.881 -2.621 5.808 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.384 -3.684 5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.468 -4.133 4.622 1.00 0.00 H new ATOM 343 N LYS A 26 -7.908 -0.185 4.902 1.00 0.00 N ATOM 344 CA LYS A 26 -6.916 0.872 5.155 1.00 0.00 C ATOM 345 C LYS A 26 -5.994 1.134 3.955 1.00 0.00 C ATOM 346 O LYS A 26 -5.412 2.216 3.880 1.00 0.00 O ATOM 347 CB LYS A 26 -6.084 0.493 6.399 1.00 0.00 C ATOM 348 CG LYS A 26 -5.060 1.522 6.924 1.00 0.00 C ATOM 349 CD LYS A 26 -5.629 2.760 7.644 1.00 0.00 C ATOM 350 CE LYS A 26 -6.370 3.800 6.787 1.00 0.00 C ATOM 351 NZ LYS A 26 -5.554 4.295 5.654 1.00 0.00 N ATOM 0 H LYS A 26 -7.844 -0.962 5.559 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.460 1.800 5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.778 0.268 7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.547 -0.428 6.174 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.385 1.010 7.610 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.459 1.865 6.081 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.313 2.414 8.419 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.805 3.265 8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.289 3.358 6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.660 4.642 7.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.838 5.268 5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.548 4.282 5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.702 3.683 4.826 1.00 0.00 H new ATOM 365 N TYR A 27 -5.864 0.164 3.043 1.00 0.00 N ATOM 366 CA TYR A 27 -4.894 0.191 1.949 1.00 0.00 C ATOM 367 C TYR A 27 -5.498 -0.167 0.590 1.00 0.00 C ATOM 368 O TYR A 27 -5.126 0.421 -0.420 1.00 0.00 O ATOM 369 CB TYR A 27 -3.738 -0.748 2.299 1.00 0.00 C ATOM 370 CG TYR A 27 -3.104 -0.468 3.654 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.124 0.536 3.769 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.455 -1.234 4.782 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.486 0.766 5.001 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.813 -1.019 6.017 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.822 -0.016 6.125 1.00 0.00 C ATOM 376 OH TYR A 27 -1.158 0.177 7.301 1.00 0.00 O ATOM 0 H TYR A 27 -6.442 -0.676 3.047 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.536 1.215 1.844 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.101 -1.776 2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.972 -0.669 1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.861 1.132 2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.221 -1.991 4.700 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.739 1.541 5.086 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.076 -1.617 6.877 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.507 -0.439 7.979 1.00 0.00 H new ATOM 386 N CYS A 28 -6.444 -1.110 0.572 1.00 0.00 N ATOM 387 CA CYS A 28 -7.203 -1.503 -0.610 1.00 0.00 C ATOM 388 C CYS A 28 -8.438 -0.605 -0.831 1.00 0.00 C ATOM 389 O CYS A 28 -9.012 -0.630 -1.916 1.00 0.00 O ATOM 390 CB CYS A 28 -7.603 -2.976 -0.455 1.00 0.00 C ATOM 391 SG CYS A 28 -6.328 -4.248 -0.731 1.00 0.00 S ATOM 0 H CYS A 28 -6.708 -1.634 1.406 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.580 -1.378 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.995 -3.110 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.424 -3.172 -1.145 1.00 0.00 H new ATOM 396 N GLY A 29 -8.825 0.228 0.149 1.00 0.00 N ATOM 397 CA GLY A 29 -9.828 1.286 -0.008 1.00 0.00 C ATOM 398 C GLY A 29 -9.241 2.489 -0.749 1.00 0.00 C ATOM 399 O GLY A 29 -9.128 3.574 -0.177 1.00 0.00 O ATOM 0 H GLY A 29 -8.439 0.181 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.687 0.900 -0.557 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.190 1.598 0.972 1.00 0.00 H new ATOM 403 N ARG A 30 -8.831 2.262 -2.003 1.00 0.00 N ATOM 404 CA ARG A 30 -8.014 3.143 -2.842 1.00 0.00 C ATOM 405 C ARG A 30 -8.564 3.181 -4.266 1.00 0.00 C ATOM 406 O ARG A 30 -8.710 2.088 -4.865 1.00 0.00 O ATOM 407 CB ARG A 30 -6.549 2.652 -2.752 1.00 0.00 C ATOM 408 CG ARG A 30 -5.535 3.386 -3.659 1.00 0.00 C ATOM 409 CD ARG A 30 -5.045 2.544 -4.852 1.00 0.00 C ATOM 410 NE ARG A 30 -6.167 2.149 -5.711 1.00 0.00 N ATOM 411 CZ ARG A 30 -6.449 2.496 -6.950 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.542 2.923 -7.796 1.00 0.00 N ATOM 413 NH2 ARG A 30 -7.700 2.419 -7.324 1.00 0.00 N ATOM 414 OXT ARG A 30 -8.701 4.293 -4.805 1.00 0.00 O ATOM 0 H ARG A 30 -9.078 1.400 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.047 4.175 -2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.217 2.746 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.526 1.590 -2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.994 4.300 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.675 3.685 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.321 3.116 -5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.530 1.655 -4.488 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.832 1.506 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.568 2.998 -7.504 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.811 3.180 -8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.411 2.100 -6.665 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.965 2.678 -8.274 1.00 0.00 H new TER 428 ARG A 30