USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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+ -166:sc= 1.89 (180deg=0.734) USER MOD Set 1.2: A 27 TYR OH : rot 30:sc= 0.623 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0173 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -84:sc= 1.23 USER MOD Single : A 17 GLN : amide:sc= 0.83 K(o=0.83,f=-6!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 1.2 (180deg=0.181) USER MOD Single : A 26 LYS NZ :NH3+ -134:sc= -0.717 (180deg=-3.32!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.163 -0.013 6.188 1.00 0.00 N ATOM 2 CA VAL A 1 2.398 0.704 6.599 1.00 0.00 C ATOM 3 C VAL A 1 3.593 -0.057 6.053 1.00 0.00 C ATOM 4 O VAL A 1 3.537 -1.280 5.980 1.00 0.00 O ATOM 5 CB VAL A 1 2.477 0.885 8.128 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.736 1.652 8.555 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.258 1.667 8.640 1.00 0.00 C ATOM 0 H1 VAL A 1 0.338 0.602 6.340 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.227 -0.265 5.181 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.059 -0.878 6.755 1.00 0.00 H new ATOM 0 HA VAL A 1 2.390 1.712 6.185 1.00 0.00 H new ATOM 0 HB VAL A 1 2.505 -0.117 8.556 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.749 1.755 9.640 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.622 1.105 8.232 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.733 2.641 8.096 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.330 1.786 9.721 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.231 2.649 8.168 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.347 1.122 8.395 1.00 0.00 H new ATOM 19 N GLY A 2 4.610 0.675 5.597 1.00 0.00 N ATOM 20 CA GLY A 2 5.622 0.179 4.668 1.00 0.00 C ATOM 21 C GLY A 2 5.476 0.936 3.352 1.00 0.00 C ATOM 22 O GLY A 2 4.536 0.687 2.605 1.00 0.00 O ATOM 0 H GLY A 2 4.755 1.647 5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.620 0.324 5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.497 -0.892 4.506 1.00 0.00 H new ATOM 26 N GLU A 3 6.317 1.952 3.151 1.00 0.00 N ATOM 27 CA GLU A 3 6.277 2.861 1.996 1.00 0.00 C ATOM 28 C GLU A 3 6.239 2.144 0.633 1.00 0.00 C ATOM 29 O GLU A 3 6.906 1.127 0.432 1.00 0.00 O ATOM 30 CB GLU A 3 7.416 3.888 2.118 1.00 0.00 C ATOM 31 CG GLU A 3 8.843 3.334 1.931 1.00 0.00 C ATOM 32 CD GLU A 3 9.306 3.222 0.471 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.701 3.856 -0.422 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.354 2.591 0.214 1.00 0.00 O ATOM 0 H GLU A 3 7.068 2.175 3.804 1.00 0.00 H new ATOM 0 HA GLU A 3 5.326 3.394 2.021 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.252 4.673 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.354 4.356 3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.540 3.976 2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.897 2.347 2.391 1.00 0.00 H new ATOM 41 N CYS A 4 5.435 2.668 -0.300 1.00 0.00 N ATOM 42 CA CYS A 4 5.278 2.097 -1.640 1.00 0.00 C ATOM 43 C CYS A 4 6.559 2.252 -2.475 1.00 0.00 C ATOM 44 O CYS A 4 6.819 3.329 -3.020 1.00 0.00 O ATOM 45 CB CYS A 4 4.079 2.729 -2.355 1.00 0.00 C ATOM 46 SG CYS A 4 2.515 2.691 -1.453 1.00 0.00 S ATOM 0 H CYS A 4 4.873 3.505 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 4 5.091 1.029 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.321 3.768 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.939 2.220 -3.308 1.00 0.00 H new ATOM 51 N VAL A 5 7.322 1.162 -2.624 1.00 0.00 N ATOM 52 CA VAL A 5 8.655 1.048 -3.237 1.00 0.00 C ATOM 53 C VAL A 5 8.669 1.614 -4.664 1.00 0.00 C ATOM 54 O VAL A 5 8.374 0.925 -5.647 1.00 0.00 O ATOM 55 CB VAL A 5 9.162 -0.410 -3.182 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.602 -0.516 -3.707 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.150 -0.957 -1.744 1.00 0.00 C ATOM 0 H VAL A 5 6.995 0.256 -2.289 1.00 0.00 H new ATOM 0 HA VAL A 5 9.348 1.655 -2.655 1.00 0.00 H new ATOM 0 HB VAL A 5 8.487 -0.993 -3.808 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.932 -1.554 -3.656 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.638 -0.174 -4.741 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.258 0.104 -3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.513 -1.985 -1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.796 -0.343 -1.116 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.133 -0.931 -1.353 1.00 0.00 H new ATOM 67 N ARG A 6 8.952 2.920 -4.747 1.00 0.00 N ATOM 68 CA ARG A 6 8.713 3.846 -5.869 1.00 0.00 C ATOM 69 C ARG A 6 7.382 3.571 -6.597 1.00 0.00 C ATOM 70 O ARG A 6 7.329 3.585 -7.829 1.00 0.00 O ATOM 71 CB ARG A 6 9.949 3.938 -6.795 1.00 0.00 C ATOM 72 CG ARG A 6 11.319 3.998 -6.091 1.00 0.00 C ATOM 73 CD ARG A 6 11.493 5.135 -5.065 1.00 0.00 C ATOM 74 NE ARG A 6 12.001 4.606 -3.783 1.00 0.00 N ATOM 75 CZ ARG A 6 11.287 4.251 -2.720 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.040 4.627 -2.565 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.820 3.481 -1.807 1.00 0.00 N ATOM 0 H ARG A 6 9.393 3.401 -3.963 1.00 0.00 H new ATOM 0 HA ARG A 6 8.582 4.846 -5.455 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.943 3.076 -7.462 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.845 4.825 -7.420 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.489 3.048 -5.585 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.094 4.098 -6.851 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.184 5.882 -5.456 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.539 5.637 -4.905 1.00 0.00 H new ATOM 0 HE ARG A 6 13.013 4.502 -3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.591 5.209 -3.272 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.519 4.337 -1.737 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.781 3.155 -1.912 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.275 3.207 -0.990 1.00 0.00 H new ATOM 91 N GLY A 7 6.333 3.257 -5.825 1.00 0.00 N ATOM 92 CA GLY A 7 4.967 2.987 -6.281 1.00 0.00 C ATOM 93 C GLY A 7 4.465 1.539 -6.132 1.00 0.00 C ATOM 94 O GLY A 7 3.281 1.317 -6.369 1.00 0.00 O ATOM 0 H GLY A 7 6.422 3.181 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.289 3.641 -5.733 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.897 3.265 -7.333 1.00 0.00 H new ATOM 98 N ARG A 8 5.304 0.560 -5.748 1.00 0.00 N ATOM 99 CA ARG A 8 4.920 -0.864 -5.656 1.00 0.00 C ATOM 100 C ARG A 8 4.898 -1.401 -4.222 1.00 0.00 C ATOM 101 O ARG A 8 5.417 -0.782 -3.299 1.00 0.00 O ATOM 102 CB ARG A 8 5.866 -1.685 -6.546 1.00 0.00 C ATOM 103 CG ARG A 8 5.462 -1.608 -8.032 1.00 0.00 C ATOM 104 CD ARG A 8 6.635 -1.927 -8.970 1.00 0.00 C ATOM 105 NE ARG A 8 7.721 -0.947 -8.787 1.00 0.00 N ATOM 106 CZ ARG A 8 7.656 0.347 -9.057 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.824 0.858 -9.934 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.402 1.173 -8.384 1.00 0.00 N ATOM 0 H ARG A 8 6.275 0.734 -5.490 1.00 0.00 H new ATOM 0 HA ARG A 8 3.893 -0.958 -6.008 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.886 -1.320 -6.427 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.860 -2.725 -6.221 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.647 -2.307 -8.222 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.084 -0.610 -8.253 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.006 -2.932 -8.770 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.295 -1.913 -10.006 1.00 0.00 H new ATOM 0 HE ARG A 8 8.604 -1.299 -8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.186 0.249 -10.446 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.816 1.864 -10.103 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.027 0.821 -7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.362 2.173 -8.581 1.00 0.00 H new ATOM 122 N CYS A 9 4.295 -2.582 -4.060 1.00 0.00 N ATOM 123 CA CYS A 9 4.046 -3.259 -2.791 1.00 0.00 C ATOM 124 C CYS A 9 4.239 -4.782 -2.935 1.00 0.00 C ATOM 125 O CYS A 9 4.311 -5.273 -4.063 1.00 0.00 O ATOM 126 CB CYS A 9 2.611 -2.918 -2.363 1.00 0.00 C ATOM 127 SG CYS A 9 2.381 -1.187 -1.900 1.00 0.00 S ATOM 0 H CYS A 9 3.950 -3.118 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 9 4.754 -2.924 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.931 -3.159 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.333 -3.550 -1.520 1.00 0.00 H new ATOM 132 N PRO A 10 4.311 -5.540 -1.818 1.00 0.00 N ATOM 133 CA PRO A 10 4.381 -7.002 -1.831 1.00 0.00 C ATOM 134 C PRO A 10 3.251 -7.681 -2.624 1.00 0.00 C ATOM 135 O PRO A 10 2.153 -7.137 -2.764 1.00 0.00 O ATOM 136 CB PRO A 10 4.339 -7.427 -0.359 1.00 0.00 C ATOM 137 CG PRO A 10 4.899 -6.220 0.385 1.00 0.00 C ATOM 138 CD PRO A 10 4.412 -5.041 -0.454 1.00 0.00 C ATOM 0 HA PRO A 10 5.291 -7.317 -2.341 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.323 -7.658 -0.038 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.940 -8.319 -0.183 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.526 -6.168 1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.987 -6.251 0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.448 -4.679 -0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.108 -4.204 -0.394 1.00 0.00 H new ATOM 146 N SER A 11 3.527 -8.907 -3.093 1.00 0.00 N ATOM 147 CA SER A 11 2.679 -9.746 -3.956 1.00 0.00 C ATOM 148 C SER A 11 1.333 -10.139 -3.317 1.00 0.00 C ATOM 149 O SER A 11 1.122 -11.292 -2.937 1.00 0.00 O ATOM 150 CB SER A 11 3.482 -10.984 -4.384 1.00 0.00 C ATOM 151 OG SER A 11 2.667 -11.869 -5.120 1.00 0.00 O ATOM 0 H SER A 11 4.407 -9.370 -2.865 1.00 0.00 H new ATOM 0 HA SER A 11 2.407 -9.153 -4.829 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.337 -10.680 -4.988 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.878 -11.491 -3.504 1.00 0.00 H new ATOM 0 HG SER A 11 3.192 -12.652 -5.387 1.00 0.00 H new ATOM 157 N GLY A 12 0.405 -9.183 -3.258 1.00 0.00 N ATOM 158 CA GLY A 12 -0.941 -9.323 -2.700 1.00 0.00 C ATOM 159 C GLY A 12 -1.443 -8.094 -1.932 1.00 0.00 C ATOM 160 O GLY A 12 -2.630 -8.046 -1.606 1.00 0.00 O ATOM 0 H GLY A 12 0.580 -8.244 -3.616 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.636 -9.537 -3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.956 -10.184 -2.032 1.00 0.00 H new ATOM 164 N MET A 13 -0.577 -7.112 -1.650 1.00 0.00 N ATOM 165 CA MET A 13 -0.927 -5.822 -1.049 1.00 0.00 C ATOM 166 C MET A 13 -1.311 -4.790 -2.124 1.00 0.00 C ATOM 167 O MET A 13 -1.098 -4.993 -3.319 1.00 0.00 O ATOM 168 CB MET A 13 0.276 -5.297 -0.237 1.00 0.00 C ATOM 169 CG MET A 13 0.498 -5.962 1.129 1.00 0.00 C ATOM 170 SD MET A 13 0.728 -7.761 1.165 1.00 0.00 S ATOM 171 CE MET A 13 1.121 -7.978 2.920 1.00 0.00 C ATOM 0 H MET A 13 0.421 -7.199 -1.841 1.00 0.00 H new ATOM 0 HA MET A 13 -1.788 -5.968 -0.397 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.178 -5.426 -0.834 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.147 -4.226 -0.082 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.374 -5.503 1.587 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.356 -5.721 1.762 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.295 -9.034 3.126 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.017 -7.408 3.165 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.288 -7.622 3.526 1.00 0.00 H new ATOM 181 N CYS A 14 -1.809 -3.639 -1.670 1.00 0.00 N ATOM 182 CA CYS A 14 -2.044 -2.430 -2.460 1.00 0.00 C ATOM 183 C CYS A 14 -1.285 -1.250 -1.853 1.00 0.00 C ATOM 184 O CYS A 14 -1.140 -1.173 -0.630 1.00 0.00 O ATOM 185 CB CYS A 14 -3.536 -2.087 -2.456 1.00 0.00 C ATOM 186 SG CYS A 14 -4.624 -3.091 -3.492 1.00 0.00 S ATOM 0 H CYS A 14 -2.073 -3.519 -0.692 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.700 -2.614 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.894 -2.153 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.643 -1.047 -2.764 1.00 0.00 H new ATOM 191 N CYS A 15 -0.873 -0.302 -2.702 1.00 0.00 N ATOM 192 CA CYS A 15 -0.401 1.014 -2.284 1.00 0.00 C ATOM 193 C CYS A 15 -1.596 1.926 -1.976 1.00 0.00 C ATOM 194 O CYS A 15 -2.408 2.199 -2.859 1.00 0.00 O ATOM 195 CB CYS A 15 0.466 1.640 -3.384 1.00 0.00 C ATOM 196 SG CYS A 15 1.170 3.229 -2.877 1.00 0.00 S ATOM 0 H CYS A 15 -0.860 -0.434 -3.713 1.00 0.00 H new ATOM 0 HA CYS A 15 0.202 0.901 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.272 0.954 -3.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.135 1.781 -4.282 1.00 0.00 H new ATOM 201 N SER A 16 -1.706 2.390 -0.731 1.00 0.00 N ATOM 202 CA SER A 16 -2.693 3.400 -0.339 1.00 0.00 C ATOM 203 C SER A 16 -2.275 4.822 -0.730 1.00 0.00 C ATOM 204 O SER A 16 -1.091 5.142 -0.851 1.00 0.00 O ATOM 205 CB SER A 16 -2.966 3.338 1.166 1.00 0.00 C ATOM 206 OG SER A 16 -1.806 3.658 1.916 1.00 0.00 O ATOM 0 H SER A 16 -1.112 2.076 0.037 1.00 0.00 H new ATOM 0 HA SER A 16 -3.606 3.165 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.768 4.031 1.421 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.310 2.339 1.434 1.00 0.00 H new ATOM 0 HG SER A 16 -1.252 2.856 2.020 1.00 0.00 H new ATOM 212 N GLN A 17 -3.266 5.717 -0.807 1.00 0.00 N ATOM 213 CA GLN A 17 -3.105 7.160 -1.030 1.00 0.00 C ATOM 214 C GLN A 17 -2.246 7.864 0.038 1.00 0.00 C ATOM 215 O GLN A 17 -1.761 8.967 -0.192 1.00 0.00 O ATOM 216 CB GLN A 17 -4.491 7.830 -1.140 1.00 0.00 C ATOM 217 CG GLN A 17 -5.382 7.727 0.112 1.00 0.00 C ATOM 218 CD GLN A 17 -6.292 6.505 0.089 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.848 5.366 0.078 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.595 6.701 0.074 1.00 0.00 N ATOM 0 H GLN A 17 -4.244 5.445 -0.712 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.560 7.271 -1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.347 8.884 -1.376 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.024 7.385 -1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.751 7.688 1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.991 8.627 0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.968 7.650 0.083 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.230 5.903 0.053 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.987 6.141 3.521 1.00 0.00 C HETATM 230 C2 NAL A 18 -3.129 7.217 3.813 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.679 8.454 4.199 1.00 0.00 C HETATM 232 C4 NAL A 18 -5.074 8.629 4.280 1.00 0.00 C HETATM 233 C4A NAL A 18 -5.932 7.564 3.945 1.00 0.00 C HETATM 234 C5 NAL A 18 -7.332 7.730 3.973 1.00 0.00 C HETATM 235 C6 NAL A 18 -8.179 6.674 3.591 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.628 5.444 3.193 1.00 0.00 C HETATM 237 C8 NAL A 18 -6.233 5.268 3.185 1.00 0.00 C HETATM 238 C8A NAL A 18 -5.381 6.321 3.560 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.632 7.066 3.595 1.00 0.00 C HETATM 240 CA NAL A 18 -1.146 7.674 2.265 1.00 0.00 C HETATM 241 C NAL A 18 0.336 7.343 1.996 1.00 0.00 C HETATM 242 N NAL A 18 -2.029 7.217 1.189 1.00 0.00 N HETATM 243 O NAL A 18 1.180 7.633 2.839 1.00 0.00 O HETATM 0 HA NAL A 18 -1.197 8.761 2.319 1.00 0.00 H new HETATM 0 H92 NAL A 18 -1.102 7.542 4.420 1.00 0.00 H new HETATM 0 H91 NAL A 18 -1.373 6.007 3.619 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.810 4.309 2.886 1.00 0.00 H new HETATM 0 H7 NAL A 18 -8.282 4.626 2.890 1.00 0.00 H new HETATM 0 H6 NAL A 18 -9.260 6.809 3.604 1.00 0.00 H new HETATM 0 H5 NAL A 18 -7.760 8.681 4.292 1.00 0.00 H new HETATM 0 H4 NAL A 18 -5.488 9.585 4.601 1.00 0.00 H new HETATM 0 H3 NAL A 18 -3.017 9.286 4.438 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.571 5.167 3.264 1.00 0.00 H new HETATM 0 H NAL A 18 -2.811 6.597 1.400 1.00 0.00 H new ATOM 255 N GLY A 19 0.658 6.722 0.850 1.00 0.00 N ATOM 256 CA GLY A 19 2.019 6.349 0.462 1.00 0.00 C ATOM 257 C GLY A 19 2.486 5.016 1.055 1.00 0.00 C ATOM 258 O GLY A 19 3.667 4.684 0.945 1.00 0.00 O ATOM 0 H GLY A 19 -0.041 6.461 0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.074 6.292 -0.625 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.705 7.136 0.775 1.00 0.00 H new ATOM 262 N TYR A 20 1.574 4.251 1.672 1.00 0.00 N ATOM 263 CA TYR A 20 1.881 3.015 2.390 1.00 0.00 C ATOM 264 C TYR A 20 1.177 1.810 1.772 1.00 0.00 C ATOM 265 O TYR A 20 -0.008 1.881 1.438 1.00 0.00 O ATOM 266 CB TYR A 20 1.454 3.138 3.864 1.00 0.00 C ATOM 267 CG TYR A 20 2.362 3.906 4.813 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.762 3.796 4.717 1.00 0.00 C ATOM 269 CD2 TYR A 20 1.798 4.653 5.866 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.600 4.430 5.650 1.00 0.00 C ATOM 271 CE2 TYR A 20 2.631 5.294 6.807 1.00 0.00 C ATOM 272 CZ TYR A 20 4.036 5.184 6.698 1.00 0.00 C ATOM 273 OH TYR A 20 4.849 5.788 7.602 1.00 0.00 O ATOM 0 H TYR A 20 0.581 4.484 1.683 1.00 0.00 H new ATOM 0 HA TYR A 20 2.958 2.861 2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.472 3.610 3.888 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.333 2.130 4.261 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.198 3.217 3.916 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.725 4.735 5.953 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.673 4.340 5.564 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.195 5.869 7.611 1.00 0.00 H new ATOM 0 HH TYR A 20 4.306 6.270 8.260 1.00 0.00 H new ATOM 283 N CYS A 21 1.897 0.689 1.713 1.00 0.00 N ATOM 284 CA CYS A 21 1.390 -0.625 1.353 1.00 0.00 C ATOM 285 C CYS A 21 0.529 -1.247 2.461 1.00 0.00 C ATOM 286 O CYS A 21 0.758 -0.997 3.650 1.00 0.00 O ATOM 287 CB CYS A 21 2.589 -1.537 1.077 1.00 0.00 C ATOM 288 SG CYS A 21 3.617 -0.986 -0.301 1.00 0.00 S ATOM 0 H CYS A 21 2.895 0.678 1.926 1.00 0.00 H new ATOM 0 HA CYS A 21 0.754 -0.517 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.203 -1.597 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.228 -2.544 0.870 1.00 0.00 H new ATOM 293 N GLY A 22 -0.403 -2.127 2.074 1.00 0.00 N ATOM 294 CA GLY A 22 -1.172 -2.954 3.004 1.00 0.00 C ATOM 295 C GLY A 22 -2.289 -3.765 2.338 1.00 0.00 C ATOM 296 O GLY A 22 -2.377 -3.844 1.112 1.00 0.00 O ATOM 0 H GLY A 22 -0.645 -2.284 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.493 -3.639 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.609 -2.312 3.769 1.00 0.00 H new ATOM 300 N LYS A 23 -3.137 -4.377 3.176 1.00 0.00 N ATOM 301 CA LYS A 23 -4.316 -5.184 2.821 1.00 0.00 C ATOM 302 C LYS A 23 -5.549 -4.690 3.587 1.00 0.00 C ATOM 303 O LYS A 23 -5.425 -3.942 4.557 1.00 0.00 O ATOM 304 CB LYS A 23 -4.040 -6.670 3.132 1.00 0.00 C ATOM 305 CG LYS A 23 -3.225 -7.344 2.021 1.00 0.00 C ATOM 306 CD LYS A 23 -2.733 -8.754 2.383 1.00 0.00 C ATOM 307 CE LYS A 23 -3.807 -9.752 2.847 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.850 -10.009 1.826 1.00 0.00 N ATOM 0 H LYS A 23 -3.011 -4.319 4.186 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.515 -5.079 1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.502 -6.750 4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.986 -7.196 3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.835 -7.402 1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.364 -6.719 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.229 -9.174 1.513 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.986 -8.664 3.172 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.327 -10.694 3.111 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.280 -9.371 3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.356 -10.887 2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.523 -9.216 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.405 -10.104 0.891 1.00 0.00 H new ATOM 322 N GLY A 24 -6.736 -5.122 3.161 1.00 0.00 N ATOM 323 CA GLY A 24 -8.012 -4.754 3.777 1.00 0.00 C ATOM 324 C GLY A 24 -8.516 -3.365 3.349 1.00 0.00 C ATOM 325 O GLY A 24 -7.857 -2.683 2.556 1.00 0.00 O ATOM 0 H GLY A 24 -6.840 -5.749 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.762 -5.501 3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.904 -4.775 4.861 1.00 0.00 H new ATOM 329 N PRO A 25 -9.685 -2.917 3.853 1.00 0.00 N ATOM 330 CA PRO A 25 -10.366 -1.692 3.416 1.00 0.00 C ATOM 331 C PRO A 25 -9.530 -0.404 3.443 1.00 0.00 C ATOM 332 O PRO A 25 -9.780 0.501 2.651 1.00 0.00 O ATOM 333 CB PRO A 25 -11.595 -1.562 4.323 1.00 0.00 C ATOM 334 CG PRO A 25 -11.915 -3.010 4.680 1.00 0.00 C ATOM 335 CD PRO A 25 -10.531 -3.645 4.792 1.00 0.00 C ATOM 0 HA PRO A 25 -10.607 -1.796 2.358 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.380 -0.966 5.210 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.427 -1.080 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.470 -3.083 5.615 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.520 -3.492 3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.145 -3.566 5.808 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.566 -4.706 4.546 1.00 0.00 H new ATOM 343 N LYS A 26 -8.514 -0.325 4.313 1.00 0.00 N ATOM 344 CA LYS A 26 -7.569 0.797 4.394 1.00 0.00 C ATOM 345 C LYS A 26 -6.574 0.879 3.224 1.00 0.00 C ATOM 346 O LYS A 26 -5.888 1.894 3.120 1.00 0.00 O ATOM 347 CB LYS A 26 -6.818 0.721 5.741 1.00 0.00 C ATOM 348 CG LYS A 26 -7.606 1.341 6.910 1.00 0.00 C ATOM 349 CD LYS A 26 -7.247 2.813 7.185 1.00 0.00 C ATOM 350 CE LYS A 26 -7.511 3.725 5.981 1.00 0.00 C ATOM 351 NZ LYS A 26 -7.175 5.139 6.268 1.00 0.00 N ATOM 0 H LYS A 26 -8.322 -1.057 4.997 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.159 1.711 4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.601 -0.322 5.970 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.860 1.232 5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.672 1.270 6.696 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.422 0.757 7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.824 3.169 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.195 2.880 7.462 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.925 3.379 5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.561 3.653 5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.944 5.754 5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.053 5.266 7.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.292 5.392 5.780 1.00 0.00 H new ATOM 365 N TYR A 27 -6.483 -0.149 2.373 1.00 0.00 N ATOM 366 CA TYR A 27 -5.466 -0.257 1.317 1.00 0.00 C ATOM 367 C TYR A 27 -5.985 -0.910 0.028 1.00 0.00 C ATOM 368 O TYR A 27 -5.763 -0.383 -1.057 1.00 0.00 O ATOM 369 CB TYR A 27 -4.279 -1.082 1.841 1.00 0.00 C ATOM 370 CG TYR A 27 -3.584 -0.539 3.078 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.023 -0.906 4.365 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.468 0.303 2.939 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.358 -0.426 5.510 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.805 0.796 4.077 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.244 0.429 5.365 1.00 0.00 C ATOM 376 OH TYR A 27 -1.579 0.882 6.465 1.00 0.00 O ATOM 0 H TYR A 27 -7.123 -0.943 2.398 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.170 0.762 1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.631 -2.090 2.060 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.542 -1.168 1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.875 -1.560 4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.118 0.573 1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.699 -0.711 6.494 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.958 1.457 3.964 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.644 0.218 7.183 1.00 0.00 H new ATOM 386 N CYS A 28 -6.604 -2.092 0.146 1.00 0.00 N ATOM 387 CA CYS A 28 -6.787 -3.074 -0.928 1.00 0.00 C ATOM 388 C CYS A 28 -8.149 -3.796 -0.897 1.00 0.00 C ATOM 389 O CYS A 28 -8.345 -4.778 -1.612 1.00 0.00 O ATOM 390 CB CYS A 28 -5.635 -4.088 -0.814 1.00 0.00 C ATOM 391 SG CYS A 28 -4.960 -4.744 -2.364 1.00 0.00 S ATOM 0 H CYS A 28 -7.007 -2.402 1.030 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.775 -2.546 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.821 -3.616 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.982 -4.929 -0.213 1.00 0.00 H new ATOM 396 N GLY A 29 -9.077 -3.384 -0.023 1.00 0.00 N ATOM 397 CA GLY A 29 -10.375 -4.035 0.192 1.00 0.00 C ATOM 398 C GLY A 29 -10.263 -5.328 1.009 1.00 0.00 C ATOM 399 O GLY A 29 -10.908 -5.452 2.046 1.00 0.00 O ATOM 0 H GLY A 29 -8.941 -2.566 0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.043 -3.343 0.705 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.829 -4.259 -0.774 1.00 0.00 H new ATOM 403 N ARG A 30 -9.405 -6.253 0.561 1.00 0.00 N ATOM 404 CA ARG A 30 -9.069 -7.536 1.212 1.00 0.00 C ATOM 405 C ARG A 30 -7.564 -7.731 1.437 1.00 0.00 C ATOM 406 O ARG A 30 -7.157 -8.757 2.012 1.00 0.00 O ATOM 407 CB ARG A 30 -9.767 -8.700 0.468 1.00 0.00 C ATOM 408 CG ARG A 30 -9.094 -9.338 -0.770 1.00 0.00 C ATOM 409 CD ARG A 30 -8.674 -8.390 -1.906 1.00 0.00 C ATOM 410 NE ARG A 30 -7.419 -7.717 -1.558 1.00 0.00 N ATOM 411 CZ ARG A 30 -6.184 -8.013 -1.899 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.854 -8.641 -2.999 1.00 0.00 N ATOM 413 NH2 ARG A 30 -5.251 -7.669 -1.058 1.00 0.00 N ATOM 414 OXT ARG A 30 -6.780 -6.865 0.975 1.00 0.00 O ATOM 0 H ARG A 30 -8.896 -6.124 -0.313 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.466 -7.522 2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.933 -9.496 1.194 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.749 -8.344 0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.208 -9.876 -0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.779 -10.079 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.551 -8.951 -2.832 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.456 -7.651 -2.082 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.519 -6.896 -0.962 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.577 -8.934 -3.656 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.873 -8.838 -3.199 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.497 -7.196 -0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.274 -7.873 -1.269 1.00 0.00 H new TER 428 ARG A 30