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+ -171:sc= 1.69 (180deg=0.85) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.501 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00449 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -82:sc= 1.21 USER MOD Single : A 17 GLN : amide:sc= 2.2 K(o=2.2,f=-6!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.19 (180deg=1.12) USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= 1.08 (180deg=-0.244) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.379 0.282 6.166 1.00 0.00 N ATOM 2 CA VAL A 1 2.523 1.100 6.643 1.00 0.00 C ATOM 3 C VAL A 1 3.801 0.431 6.188 1.00 0.00 C ATOM 4 O VAL A 1 3.864 -0.793 6.174 1.00 0.00 O ATOM 5 CB VAL A 1 2.504 1.286 8.176 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.673 2.149 8.668 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.199 1.955 8.634 1.00 0.00 C ATOM 0 H1 VAL A 1 0.491 0.797 6.332 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.486 0.096 5.148 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.358 -0.620 6.683 1.00 0.00 H new ATOM 0 HA VAL A 1 2.452 2.101 6.218 1.00 0.00 H new ATOM 0 HB VAL A 1 2.590 0.286 8.602 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.618 2.252 9.752 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.616 1.674 8.396 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.617 3.135 8.206 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.212 2.074 9.717 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.107 2.933 8.163 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.351 1.333 8.347 1.00 0.00 H new ATOM 19 N GLY A 2 4.759 1.245 5.742 1.00 0.00 N ATOM 20 CA GLY A 2 5.785 0.815 4.802 1.00 0.00 C ATOM 21 C GLY A 2 5.391 1.295 3.409 1.00 0.00 C ATOM 22 O GLY A 2 4.351 0.900 2.889 1.00 0.00 O ATOM 0 H GLY A 2 4.842 2.221 6.025 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.755 1.225 5.085 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.882 -0.271 4.816 1.00 0.00 H new ATOM 26 N GLU A 3 6.191 2.201 2.852 1.00 0.00 N ATOM 27 CA GLU A 3 6.085 2.760 1.497 1.00 0.00 C ATOM 28 C GLU A 3 5.637 1.738 0.431 1.00 0.00 C ATOM 29 O GLU A 3 6.155 0.622 0.365 1.00 0.00 O ATOM 30 CB GLU A 3 7.458 3.346 1.111 1.00 0.00 C ATOM 31 CG GLU A 3 7.408 4.241 -0.136 1.00 0.00 C ATOM 32 CD GLU A 3 8.800 4.445 -0.739 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.676 5.025 -0.061 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.027 4.032 -1.901 1.00 0.00 O ATOM 0 H GLU A 3 6.982 2.592 3.363 1.00 0.00 H new ATOM 0 HA GLU A 3 5.309 3.525 1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.847 3.924 1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.158 2.529 0.935 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.750 3.792 -0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.979 5.208 0.126 1.00 0.00 H new ATOM 41 N CYS A 4 4.724 2.145 -0.461 1.00 0.00 N ATOM 42 CA CYS A 4 4.537 1.488 -1.753 1.00 0.00 C ATOM 43 C CYS A 4 5.816 1.680 -2.583 1.00 0.00 C ATOM 44 O CYS A 4 5.995 2.739 -3.180 1.00 0.00 O ATOM 45 CB CYS A 4 3.310 2.049 -2.491 1.00 0.00 C ATOM 46 SG CYS A 4 1.814 2.253 -1.498 1.00 0.00 S ATOM 0 H CYS A 4 4.099 2.936 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 4 4.353 0.425 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.577 3.018 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.080 1.389 -3.327 1.00 0.00 H new ATOM 51 N VAL A 5 6.721 0.692 -2.571 1.00 0.00 N ATOM 52 CA VAL A 5 8.154 0.769 -2.913 1.00 0.00 C ATOM 53 C VAL A 5 8.378 1.421 -4.281 1.00 0.00 C ATOM 54 O VAL A 5 8.282 0.756 -5.314 1.00 0.00 O ATOM 55 CB VAL A 5 8.799 -0.633 -2.826 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.286 -0.612 -3.209 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.685 -1.209 -1.406 1.00 0.00 C ATOM 0 H VAL A 5 6.454 -0.255 -2.302 1.00 0.00 H new ATOM 0 HA VAL A 5 8.646 1.412 -2.184 1.00 0.00 H new ATOM 0 HB VAL A 5 8.253 -1.257 -3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.696 -1.619 -3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.393 -0.253 -4.233 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.826 0.051 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.147 -2.196 -1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.193 -0.548 -0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.634 -1.292 -1.130 1.00 0.00 H new ATOM 67 N ARG A 6 8.604 2.743 -4.291 1.00 0.00 N ATOM 68 CA ARG A 6 8.567 3.636 -5.466 1.00 0.00 C ATOM 69 C ARG A 6 7.437 3.285 -6.461 1.00 0.00 C ATOM 70 O ARG A 6 7.625 3.348 -7.680 1.00 0.00 O ATOM 71 CB ARG A 6 9.973 3.727 -6.104 1.00 0.00 C ATOM 72 CG ARG A 6 11.111 4.067 -5.120 1.00 0.00 C ATOM 73 CD ARG A 6 10.972 5.447 -4.453 1.00 0.00 C ATOM 74 NE ARG A 6 11.133 5.361 -2.991 1.00 0.00 N ATOM 75 CZ ARG A 6 12.172 5.704 -2.241 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.297 6.139 -2.762 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.098 5.616 -0.939 1.00 0.00 N ATOM 0 H ARG A 6 8.830 3.249 -3.434 1.00 0.00 H new ATOM 0 HA ARG A 6 8.304 4.638 -5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.200 2.776 -6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.952 4.484 -6.888 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.147 3.302 -4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.061 4.026 -5.652 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.719 6.127 -4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.995 5.869 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 6 10.332 4.984 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.392 6.222 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.076 6.394 -2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.240 5.283 -0.498 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.898 5.880 -0.364 1.00 0.00 H new ATOM 91 N GLY A 7 6.285 2.854 -5.929 1.00 0.00 N ATOM 92 CA GLY A 7 5.069 2.418 -6.618 1.00 0.00 C ATOM 93 C GLY A 7 4.739 0.913 -6.558 1.00 0.00 C ATOM 94 O GLY A 7 3.695 0.535 -7.083 1.00 0.00 O ATOM 0 H GLY A 7 6.174 2.798 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.226 2.968 -6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.150 2.707 -7.666 1.00 0.00 H new ATOM 98 N ARG A 8 5.580 0.037 -5.977 1.00 0.00 N ATOM 99 CA ARG A 8 5.295 -1.404 -5.817 1.00 0.00 C ATOM 100 C ARG A 8 4.580 -1.747 -4.501 1.00 0.00 C ATOM 101 O ARG A 8 4.543 -0.954 -3.567 1.00 0.00 O ATOM 102 CB ARG A 8 6.605 -2.211 -5.953 1.00 0.00 C ATOM 103 CG ARG A 8 6.777 -2.856 -7.336 1.00 0.00 C ATOM 104 CD ARG A 8 6.829 -1.873 -8.510 1.00 0.00 C ATOM 105 NE ARG A 8 7.993 -0.977 -8.421 1.00 0.00 N ATOM 106 CZ ARG A 8 7.994 0.339 -8.578 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.950 1.013 -8.990 1.00 0.00 N ATOM 108 NH2 ARG A 8 9.060 1.039 -8.289 1.00 0.00 N ATOM 0 H ARG A 8 6.487 0.312 -5.601 1.00 0.00 H new ATOM 0 HA ARG A 8 4.602 -1.680 -6.612 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.452 -1.553 -5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.625 -2.990 -5.191 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.695 -3.444 -7.334 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.954 -3.551 -7.500 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.868 -2.428 -9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.914 -1.280 -8.529 1.00 0.00 H new ATOM 0 HE ARG A 8 8.892 -1.414 -8.217 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.081 0.525 -9.207 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.005 2.026 -9.093 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.897 0.572 -7.940 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.054 2.052 -8.412 1.00 0.00 H new ATOM 122 N CYS A 9 4.072 -2.978 -4.419 1.00 0.00 N ATOM 123 CA CYS A 9 3.594 -3.647 -3.214 1.00 0.00 C ATOM 124 C CYS A 9 3.943 -5.148 -3.320 1.00 0.00 C ATOM 125 O CYS A 9 4.020 -5.660 -4.440 1.00 0.00 O ATOM 126 CB CYS A 9 2.073 -3.456 -3.100 1.00 0.00 C ATOM 127 SG CYS A 9 1.530 -2.075 -2.058 1.00 0.00 S ATOM 0 H CYS A 9 3.979 -3.569 -5.245 1.00 0.00 H new ATOM 0 HA CYS A 9 4.066 -3.226 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.667 -3.313 -4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.638 -4.376 -2.708 1.00 0.00 H new ATOM 132 N PRO A 10 4.142 -5.865 -2.194 1.00 0.00 N ATOM 133 CA PRO A 10 4.252 -7.326 -2.162 1.00 0.00 C ATOM 134 C PRO A 10 3.035 -8.066 -2.744 1.00 0.00 C ATOM 135 O PRO A 10 1.963 -7.492 -2.941 1.00 0.00 O ATOM 136 CB PRO A 10 4.443 -7.692 -0.685 1.00 0.00 C ATOM 137 CG PRO A 10 5.050 -6.431 -0.077 1.00 0.00 C ATOM 138 CD PRO A 10 4.371 -5.318 -0.867 1.00 0.00 C ATOM 0 HA PRO A 10 5.084 -7.637 -2.794 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.496 -7.950 -0.210 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.103 -8.551 -0.567 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.842 -6.355 0.990 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.134 -6.407 -0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.433 -5.021 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.000 -4.429 -0.913 1.00 0.00 H new ATOM 146 N SER A 11 3.196 -9.379 -2.951 1.00 0.00 N ATOM 147 CA SER A 11 2.233 -10.313 -3.542 1.00 0.00 C ATOM 148 C SER A 11 0.818 -10.200 -2.957 1.00 0.00 C ATOM 149 O SER A 11 0.530 -10.730 -1.883 1.00 0.00 O ATOM 150 CB SER A 11 2.762 -11.746 -3.392 1.00 0.00 C ATOM 151 OG SER A 11 4.073 -11.829 -3.919 1.00 0.00 O ATOM 0 H SER A 11 4.064 -9.848 -2.691 1.00 0.00 H new ATOM 0 HA SER A 11 2.138 -10.047 -4.595 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.763 -12.035 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.105 -12.443 -3.913 1.00 0.00 H new ATOM 0 HG SER A 11 4.408 -12.745 -3.820 1.00 0.00 H new ATOM 157 N GLY A 12 -0.075 -9.506 -3.669 1.00 0.00 N ATOM 158 CA GLY A 12 -1.470 -9.320 -3.268 1.00 0.00 C ATOM 159 C GLY A 12 -1.689 -8.274 -2.169 1.00 0.00 C ATOM 160 O GLY A 12 -2.775 -8.244 -1.584 1.00 0.00 O ATOM 0 H GLY A 12 0.156 -9.052 -4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.050 -9.032 -4.145 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.865 -10.276 -2.924 1.00 0.00 H new ATOM 164 N MET A 13 -0.687 -7.445 -1.854 1.00 0.00 N ATOM 165 CA MET A 13 -0.876 -6.209 -1.091 1.00 0.00 C ATOM 166 C MET A 13 -1.311 -5.056 -2.012 1.00 0.00 C ATOM 167 O MET A 13 -1.293 -5.167 -3.237 1.00 0.00 O ATOM 168 CB MET A 13 0.411 -5.863 -0.328 1.00 0.00 C ATOM 169 CG MET A 13 0.687 -6.861 0.799 1.00 0.00 C ATOM 170 SD MET A 13 1.964 -6.301 1.953 1.00 0.00 S ATOM 171 CE MET A 13 2.024 -7.735 3.058 1.00 0.00 C ATOM 0 H MET A 13 0.282 -7.615 -2.123 1.00 0.00 H new ATOM 0 HA MET A 13 -1.674 -6.362 -0.365 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.253 -5.854 -1.020 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.329 -4.859 0.087 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.236 -7.042 1.349 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.991 -7.814 0.365 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.766 -7.563 3.838 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.045 -7.884 3.514 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.297 -8.623 2.488 1.00 0.00 H new ATOM 181 N CYS A 14 -1.720 -3.944 -1.404 1.00 0.00 N ATOM 182 CA CYS A 14 -2.317 -2.780 -2.053 1.00 0.00 C ATOM 183 C CYS A 14 -1.842 -1.465 -1.406 1.00 0.00 C ATOM 184 O CYS A 14 -1.258 -1.470 -0.321 1.00 0.00 O ATOM 185 CB CYS A 14 -3.846 -2.966 -2.064 1.00 0.00 C ATOM 186 SG CYS A 14 -4.630 -3.676 -0.583 1.00 0.00 S ATOM 0 H CYS A 14 -1.640 -3.825 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.984 -2.702 -3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.300 -1.992 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.099 -3.601 -2.913 1.00 0.00 H new ATOM 191 N CYS A 15 -2.048 -0.338 -2.098 1.00 0.00 N ATOM 192 CA CYS A 15 -1.363 0.930 -1.839 1.00 0.00 C ATOM 193 C CYS A 15 -2.335 2.043 -1.423 1.00 0.00 C ATOM 194 O CYS A 15 -3.162 2.491 -2.224 1.00 0.00 O ATOM 195 CB CYS A 15 -0.562 1.332 -3.083 1.00 0.00 C ATOM 196 SG CYS A 15 0.409 2.840 -2.839 1.00 0.00 S ATOM 0 H CYS A 15 -2.711 -0.283 -2.871 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.685 0.788 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.106 0.516 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.247 1.478 -3.918 1.00 0.00 H new ATOM 201 N SER A 16 -2.239 2.487 -0.163 1.00 0.00 N ATOM 202 CA SER A 16 -3.045 3.583 0.394 1.00 0.00 C ATOM 203 C SER A 16 -2.703 4.955 -0.203 1.00 0.00 C ATOM 204 O SER A 16 -1.605 5.185 -0.711 1.00 0.00 O ATOM 205 CB SER A 16 -2.905 3.636 1.919 1.00 0.00 C ATOM 206 OG SER A 16 -1.587 3.993 2.288 1.00 0.00 O ATOM 0 H SER A 16 -1.586 2.087 0.511 1.00 0.00 H new ATOM 0 HA SER A 16 -4.077 3.364 0.122 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.611 4.358 2.329 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.157 2.666 2.346 1.00 0.00 H new ATOM 0 HG SER A 16 -1.011 3.201 2.252 1.00 0.00 H new ATOM 212 N GLN A 17 -3.637 5.906 -0.066 1.00 0.00 N ATOM 213 CA GLN A 17 -3.498 7.304 -0.487 1.00 0.00 C ATOM 214 C GLN A 17 -2.323 8.050 0.173 1.00 0.00 C ATOM 215 O GLN A 17 -1.889 9.078 -0.336 1.00 0.00 O ATOM 216 CB GLN A 17 -4.823 8.054 -0.240 1.00 0.00 C ATOM 217 CG GLN A 17 -5.323 8.045 1.215 1.00 0.00 C ATOM 218 CD GLN A 17 -6.342 6.938 1.475 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.114 5.774 1.172 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.488 7.288 2.017 1.00 0.00 N ATOM 0 H GLN A 17 -4.545 5.714 0.358 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.266 7.283 -1.552 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.700 9.089 -0.558 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.593 7.615 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.474 7.918 1.887 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.772 9.010 1.448 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.659 8.263 2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.205 6.584 2.192 1.00 0.00 H new HETATM 229 C1 NAL A 18 -2.942 6.786 4.180 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.012 7.835 4.082 1.00 0.00 C HETATM 231 C3 NAL A 18 -2.385 9.138 4.462 1.00 0.00 C HETATM 232 C4 NAL A 18 -3.687 9.403 4.928 1.00 0.00 C HETATM 233 C4A NAL A 18 -4.631 8.361 4.991 1.00 0.00 C HETATM 234 C5 NAL A 18 -5.953 8.623 5.396 1.00 0.00 C HETATM 235 C6 NAL A 18 -6.899 7.584 5.417 1.00 0.00 C HETATM 236 C7 NAL A 18 -6.523 6.284 5.033 1.00 0.00 C HETATM 237 C8 NAL A 18 -5.202 6.013 4.638 1.00 0.00 C HETATM 238 C8A NAL A 18 -4.252 7.049 4.619 1.00 0.00 C HETATM 239 C9 NAL A 18 -0.660 7.583 3.441 1.00 0.00 C HETATM 240 CA NAL A 18 -0.602 8.034 1.971 1.00 0.00 C HETATM 241 C NAL A 18 0.719 7.593 1.318 1.00 0.00 C HETATM 242 N NAL A 18 -1.781 7.517 1.274 1.00 0.00 N HETATM 243 O NAL A 18 1.786 7.948 1.813 1.00 0.00 O HETATM 0 HA NAL A 18 -0.620 9.122 1.907 1.00 0.00 H new HETATM 0 H92 NAL A 18 0.109 8.108 4.008 1.00 0.00 H new HETATM 0 H91 NAL A 18 -0.428 6.519 3.499 1.00 0.00 H new HETATM 0 H8 NAL A 18 -4.915 5.003 4.347 1.00 0.00 H new HETATM 0 H7 NAL A 18 -7.261 5.482 5.042 1.00 0.00 H new HETATM 0 H6 NAL A 18 -7.923 7.785 5.731 1.00 0.00 H new HETATM 0 H5 NAL A 18 -6.243 9.631 5.693 1.00 0.00 H new HETATM 0 H4 NAL A 18 -3.963 10.411 5.239 1.00 0.00 H new HETATM 0 H3 NAL A 18 -1.660 9.949 4.395 1.00 0.00 H new HETATM 0 H1 NAL A 18 -2.648 5.770 3.916 1.00 0.00 H new HETATM 0 H NAL A 18 -2.468 6.958 1.780 1.00 0.00 H new ATOM 255 N GLY A 19 0.667 6.787 0.246 1.00 0.00 N ATOM 256 CA GLY A 19 1.850 6.169 -0.352 1.00 0.00 C ATOM 257 C GLY A 19 2.389 4.997 0.471 1.00 0.00 C ATOM 258 O GLY A 19 3.529 4.585 0.267 1.00 0.00 O ATOM 0 H GLY A 19 -0.203 6.548 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.604 5.820 -1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.632 6.921 -0.459 1.00 0.00 H new ATOM 262 N TYR A 20 1.587 4.455 1.401 1.00 0.00 N ATOM 263 CA TYR A 20 1.941 3.310 2.239 1.00 0.00 C ATOM 264 C TYR A 20 1.192 2.067 1.768 1.00 0.00 C ATOM 265 O TYR A 20 -0.029 2.099 1.582 1.00 0.00 O ATOM 266 CB TYR A 20 1.621 3.604 3.715 1.00 0.00 C ATOM 267 CG TYR A 20 2.597 4.464 4.507 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.795 4.968 3.951 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.293 4.739 5.854 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.688 5.717 4.739 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.183 5.485 6.648 1.00 0.00 C ATOM 272 CZ TYR A 20 4.384 5.973 6.095 1.00 0.00 C ATOM 273 OH TYR A 20 5.238 6.692 6.869 1.00 0.00 O ATOM 0 H TYR A 20 0.651 4.814 1.592 1.00 0.00 H new ATOM 0 HA TYR A 20 3.012 3.129 2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.645 4.087 3.754 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.525 2.649 4.231 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.026 4.777 2.914 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.370 4.375 6.281 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.603 6.095 4.309 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.946 5.684 7.683 1.00 0.00 H new ATOM 0 HH TYR A 20 4.870 6.772 7.774 1.00 0.00 H new ATOM 283 N CYS A 21 1.936 0.975 1.596 1.00 0.00 N ATOM 284 CA CYS A 21 1.430 -0.338 1.244 1.00 0.00 C ATOM 285 C CYS A 21 0.818 -1.043 2.468 1.00 0.00 C ATOM 286 O CYS A 21 1.119 -0.706 3.619 1.00 0.00 O ATOM 287 CB CYS A 21 2.596 -1.142 0.656 1.00 0.00 C ATOM 288 SG CYS A 21 2.092 -2.658 -0.187 1.00 0.00 S ATOM 0 H CYS A 21 2.950 0.989 1.704 1.00 0.00 H new ATOM 0 HA CYS A 21 0.630 -0.251 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.141 -0.512 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.289 -1.397 1.458 1.00 0.00 H new ATOM 293 N GLY A 22 -0.032 -2.040 2.217 1.00 0.00 N ATOM 294 CA GLY A 22 -0.703 -2.862 3.222 1.00 0.00 C ATOM 295 C GLY A 22 -1.735 -3.783 2.571 1.00 0.00 C ATOM 296 O GLY A 22 -1.669 -4.043 1.371 1.00 0.00 O ATOM 0 H GLY A 22 -0.282 -2.307 1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.033 -3.458 3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.193 -2.221 3.955 1.00 0.00 H new ATOM 300 N LYS A 23 -2.688 -4.302 3.350 1.00 0.00 N ATOM 301 CA LYS A 23 -3.777 -5.147 2.844 1.00 0.00 C ATOM 302 C LYS A 23 -5.097 -4.768 3.526 1.00 0.00 C ATOM 303 O LYS A 23 -5.086 -4.226 4.630 1.00 0.00 O ATOM 304 CB LYS A 23 -3.392 -6.625 3.054 1.00 0.00 C ATOM 305 CG LYS A 23 -4.074 -7.577 2.057 1.00 0.00 C ATOM 306 CD LYS A 23 -3.722 -9.038 2.384 1.00 0.00 C ATOM 307 CE LYS A 23 -4.366 -10.024 1.401 1.00 0.00 C ATOM 308 NZ LYS A 23 -3.594 -10.158 0.142 1.00 0.00 N ATOM 0 H LYS A 23 -2.727 -4.147 4.357 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.928 -4.990 1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.311 -6.728 2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.657 -6.922 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.155 -7.440 2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.757 -7.338 1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.639 -9.162 2.363 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.050 -9.271 3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.452 -11.001 1.876 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.378 -9.692 1.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.062 -10.848 -0.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.547 -9.236 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.631 -10.485 0.359 1.00 0.00 H new ATOM 322 N GLY A 24 -6.225 -5.063 2.879 1.00 0.00 N ATOM 323 CA GLY A 24 -7.560 -4.783 3.412 1.00 0.00 C ATOM 324 C GLY A 24 -8.113 -3.399 3.028 1.00 0.00 C ATOM 325 O GLY A 24 -7.492 -2.673 2.242 1.00 0.00 O ATOM 0 H GLY A 24 -6.238 -5.507 1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.249 -5.549 3.057 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.529 -4.861 4.499 1.00 0.00 H new ATOM 329 N PRO A 25 -9.301 -3.034 3.553 1.00 0.00 N ATOM 330 CA PRO A 25 -10.082 -1.867 3.136 1.00 0.00 C ATOM 331 C PRO A 25 -9.293 -0.566 2.989 1.00 0.00 C ATOM 332 O PRO A 25 -9.404 0.098 1.965 1.00 0.00 O ATOM 333 CB PRO A 25 -11.214 -1.740 4.160 1.00 0.00 C ATOM 334 CG PRO A 25 -11.465 -3.191 4.560 1.00 0.00 C ATOM 335 CD PRO A 25 -10.064 -3.803 4.533 1.00 0.00 C ATOM 0 HA PRO A 25 -10.449 -2.029 2.123 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.922 -1.129 5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.102 -1.279 3.727 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.918 -3.264 5.549 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.137 -3.691 3.863 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.598 -3.751 5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.105 -4.856 4.255 1.00 0.00 H new ATOM 343 N LYS A 26 -8.462 -0.216 3.975 1.00 0.00 N ATOM 344 CA LYS A 26 -7.696 1.035 4.009 1.00 0.00 C ATOM 345 C LYS A 26 -6.487 1.083 3.055 1.00 0.00 C ATOM 346 O LYS A 26 -5.804 2.102 2.996 1.00 0.00 O ATOM 347 CB LYS A 26 -7.283 1.323 5.463 1.00 0.00 C ATOM 348 CG LYS A 26 -8.459 1.433 6.461 1.00 0.00 C ATOM 349 CD LYS A 26 -9.648 2.303 6.007 1.00 0.00 C ATOM 350 CE LYS A 26 -9.205 3.714 5.611 1.00 0.00 C ATOM 351 NZ LYS A 26 -10.293 4.469 4.948 1.00 0.00 N ATOM 0 H LYS A 26 -8.299 -0.807 4.790 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.353 1.820 3.635 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.612 0.532 5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.716 2.253 5.487 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.828 0.429 6.670 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.077 1.835 7.400 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.144 1.827 5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.381 2.365 6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.877 4.254 6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.347 3.651 4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.889 5.267 4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.803 3.841 4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.953 4.830 5.666 1.00 0.00 H new ATOM 365 N TYR A 27 -6.240 0.007 2.300 1.00 0.00 N ATOM 366 CA TYR A 27 -5.161 -0.095 1.313 1.00 0.00 C ATOM 367 C TYR A 27 -5.667 -0.488 -0.077 1.00 0.00 C ATOM 368 O TYR A 27 -5.133 -0.004 -1.072 1.00 0.00 O ATOM 369 CB TYR A 27 -4.119 -1.102 1.811 1.00 0.00 C ATOM 370 CG TYR A 27 -3.426 -0.658 3.084 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.320 0.204 2.991 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.893 -1.069 4.347 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.678 0.663 4.155 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.247 -0.624 5.518 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.134 0.244 5.421 1.00 0.00 C ATOM 376 OH TYR A 27 -1.487 0.665 6.543 1.00 0.00 O ATOM 0 H TYR A 27 -6.802 -0.842 2.361 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.709 0.891 1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.604 -2.063 1.984 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.372 -1.258 1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.961 0.515 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.747 -1.726 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.837 1.336 4.079 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.601 -0.945 6.487 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.926 0.289 7.334 1.00 0.00 H new ATOM 386 N CYS A 28 -6.692 -1.346 -0.150 1.00 0.00 N ATOM 387 CA CYS A 28 -7.312 -1.807 -1.392 1.00 0.00 C ATOM 388 C CYS A 28 -8.536 -0.951 -1.778 1.00 0.00 C ATOM 389 O CYS A 28 -8.842 -0.824 -2.960 1.00 0.00 O ATOM 390 CB CYS A 28 -7.689 -3.282 -1.210 1.00 0.00 C ATOM 391 SG CYS A 28 -6.350 -4.515 -1.305 1.00 0.00 S ATOM 0 H CYS A 28 -7.124 -1.749 0.681 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.606 -1.701 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.174 -3.387 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.432 -3.534 -1.967 1.00 0.00 H new ATOM 396 N GLY A 29 -9.188 -0.318 -0.795 1.00 0.00 N ATOM 397 CA GLY A 29 -10.046 0.859 -0.933 1.00 0.00 C ATOM 398 C GLY A 29 -9.301 2.095 -0.411 1.00 0.00 C ATOM 399 O GLY A 29 -8.067 2.101 -0.363 1.00 0.00 O ATOM 0 H GLY A 29 -9.125 -0.634 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.322 1.001 -1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.972 0.716 -0.375 1.00 0.00 H new ATOM 403 N ARG A 30 -10.021 3.169 -0.065 1.00 0.00 N ATOM 404 CA ARG A 30 -9.478 4.411 0.524 1.00 0.00 C ATOM 405 C ARG A 30 -9.930 4.585 1.975 1.00 0.00 C ATOM 406 O ARG A 30 -9.358 5.461 2.666 1.00 0.00 O ATOM 407 CB ARG A 30 -9.867 5.636 -0.335 1.00 0.00 C ATOM 408 CG ARG A 30 -9.381 5.651 -1.800 1.00 0.00 C ATOM 409 CD ARG A 30 -7.855 5.708 -1.985 1.00 0.00 C ATOM 410 NE ARG A 30 -7.244 4.405 -1.714 1.00 0.00 N ATOM 411 CZ ARG A 30 -6.063 3.917 -2.036 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.126 4.565 -2.678 1.00 0.00 N ATOM 413 NH2 ARG A 30 -5.798 2.694 -1.683 1.00 0.00 N ATOM 414 OXT ARG A 30 -10.801 3.820 2.451 1.00 0.00 O ATOM 0 H ARG A 30 -11.033 3.204 -0.189 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.391 4.333 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.954 5.715 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.484 6.530 0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.758 4.759 -2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.824 6.510 -2.304 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.620 6.019 -3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.432 6.458 -1.317 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.835 3.764 -1.184 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.282 5.529 -2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.239 4.106 -2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.494 2.148 -1.175 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.895 2.281 -1.914 1.00 0.00 H new TER 428 ARG A 30