USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 hydrogens (10 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 15 SEP H : A 15 SEP N : A 14 LYS C :(H bumps) USER MOD NoAdj-H: A 21 SEP H2 : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD NoAdj-H: A 21 SEP H : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD Set 1.1: A 23 THR OG1 : rot -129:sc= 0.932 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -163:sc= 0.923 (180deg=0.928) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -125:sc= 1.15 (180deg=-0.199) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0757 USER MOD Single : A 4 SER OG : rot 38:sc= 0.661 USER MOD Single : A 6 CYS SG : rot 24:sc= 0.271 USER MOD Single : A 8 SER OG : rot 180:sc= -0.525 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 65:sc= 0.121 USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 2.27 (180deg=2.16) USER MOD Single : A 17 ASN : amide:sc= -0.0765 K(o=-0.077,f=-5.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot -112:sc= 0.0113 USER MOD Single : A 29 MET CE :methyl -120:sc= -0.106 (180deg=-0.622) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -30.918 51.610 10.999 1.00 3.82 N ATOM 2 CA MET A 1 -29.712 51.142 11.754 1.00 3.48 C ATOM 3 C MET A 1 -28.625 50.656 10.782 1.00 2.86 C ATOM 4 O MET A 1 -28.868 50.490 9.602 1.00 2.81 O ATOM 5 CB MET A 1 -30.204 49.988 12.645 1.00 3.51 C ATOM 6 CG MET A 1 -30.698 48.819 11.782 1.00 3.07 C ATOM 7 SD MET A 1 -32.499 48.908 11.620 1.00 3.68 S ATOM 8 CE MET A 1 -32.674 47.649 10.332 1.00 3.95 C ATOM 0 H1 MET A 1 -31.147 52.585 11.280 1.00 3.82 H new ATOM 0 H2 MET A 1 -30.721 51.581 9.978 1.00 3.82 H new ATOM 0 H3 MET A 1 -31.724 50.989 11.214 1.00 3.82 H new ATOM 0 HA MET A 1 -29.268 51.943 12.346 1.00 3.48 H new ATOM 0 HB2 MET A 1 -29.396 49.652 13.295 1.00 3.51 H new ATOM 0 HB3 MET A 1 -31.009 50.337 13.291 1.00 3.51 H new ATOM 0 HG2 MET A 1 -30.231 48.857 10.798 1.00 3.07 H new ATOM 0 HG3 MET A 1 -30.409 47.871 12.235 1.00 3.07 H new ATOM 0 HE1 MET A 1 -33.727 47.537 10.073 1.00 3.95 H new ATOM 0 HE2 MET A 1 -32.113 47.952 9.448 1.00 3.95 H new ATOM 0 HE3 MET A 1 -32.288 46.698 10.698 1.00 3.95 H new ATOM 20 N ILE A 2 -27.432 50.427 11.273 1.00 2.72 N ATOM 21 CA ILE A 2 -26.328 49.950 10.382 1.00 2.30 C ATOM 22 C ILE A 2 -25.969 48.495 10.716 1.00 1.52 C ATOM 23 O ILE A 2 -25.940 48.103 11.868 1.00 1.86 O ATOM 24 CB ILE A 2 -25.146 50.887 10.674 1.00 3.06 C ATOM 25 CG1 ILE A 2 -25.439 52.283 10.105 1.00 3.84 C ATOM 26 CG2 ILE A 2 -23.865 50.334 10.033 1.00 2.96 C ATOM 27 CD1 ILE A 2 -25.645 52.203 8.588 1.00 3.97 C ATOM 0 H ILE A 2 -27.174 50.550 12.252 1.00 2.72 H new ATOM 0 HA ILE A 2 -26.607 49.970 9.328 1.00 2.30 H new ATOM 0 HB ILE A 2 -25.007 50.954 11.753 1.00 3.06 H new ATOM 0 HG12 ILE A 2 -26.329 52.698 10.579 1.00 3.84 H new ATOM 0 HG13 ILE A 2 -24.613 52.957 10.332 1.00 3.84 H new ATOM 0 HG21 ILE A 2 -23.033 51.005 10.246 1.00 2.96 H new ATOM 0 HG22 ILE A 2 -23.649 49.347 10.443 1.00 2.96 H new ATOM 0 HG23 ILE A 2 -24.002 50.256 8.954 1.00 2.96 H new ATOM 0 HD11 ILE A 2 -25.852 53.199 8.196 1.00 3.97 H new ATOM 0 HD12 ILE A 2 -24.744 51.808 8.119 1.00 3.97 H new ATOM 0 HD13 ILE A 2 -26.486 51.545 8.369 1.00 3.97 H new ATOM 39 N SER A 3 -25.696 47.697 9.714 1.00 1.01 N ATOM 40 CA SER A 3 -25.336 46.266 9.963 1.00 0.78 C ATOM 41 C SER A 3 -24.295 45.790 8.940 1.00 0.81 C ATOM 42 O SER A 3 -23.847 46.546 8.098 1.00 1.06 O ATOM 43 CB SER A 3 -26.645 45.492 9.798 1.00 1.27 C ATOM 44 OG SER A 3 -26.439 44.136 10.180 1.00 1.94 O ATOM 0 H SER A 3 -25.707 47.975 8.733 1.00 1.01 H new ATOM 0 HA SER A 3 -24.897 46.119 10.950 1.00 0.78 H new ATOM 0 HB2 SER A 3 -27.426 45.940 10.412 1.00 1.27 H new ATOM 0 HB3 SER A 3 -26.984 45.543 8.763 1.00 1.27 H new ATOM 0 HG SER A 3 -27.276 43.637 10.077 1.00 1.94 H new ATOM 50 N SER A 4 -23.907 44.541 9.009 1.00 0.93 N ATOM 51 CA SER A 4 -22.894 44.008 8.042 1.00 1.18 C ATOM 52 C SER A 4 -22.977 42.478 7.974 1.00 1.13 C ATOM 53 O SER A 4 -21.974 41.789 8.020 1.00 1.32 O ATOM 54 CB SER A 4 -21.540 44.453 8.601 1.00 1.44 C ATOM 55 OG SER A 4 -21.147 45.669 7.972 1.00 1.69 O ATOM 0 H SER A 4 -24.247 43.866 9.693 1.00 0.93 H new ATOM 0 HA SER A 4 -23.056 44.376 7.029 1.00 1.18 H new ATOM 0 HB2 SER A 4 -21.608 44.594 9.680 1.00 1.44 H new ATOM 0 HB3 SER A 4 -20.790 43.681 8.427 1.00 1.44 H new ATOM 0 HG SER A 4 -21.933 46.241 7.845 1.00 1.69 H new ATOM 61 N VAL A 5 -24.166 41.942 7.866 1.00 0.94 N ATOM 62 CA VAL A 5 -24.321 40.457 7.797 1.00 0.93 C ATOM 63 C VAL A 5 -25.378 40.088 6.750 1.00 0.88 C ATOM 64 O VAL A 5 -26.370 40.773 6.585 1.00 0.93 O ATOM 65 CB VAL A 5 -24.778 40.016 9.194 1.00 0.92 C ATOM 66 CG1 VAL A 5 -24.535 38.514 9.355 1.00 1.12 C ATOM 67 CG2 VAL A 5 -23.988 40.766 10.275 1.00 1.06 C ATOM 0 H VAL A 5 -25.038 42.470 7.823 1.00 0.94 H new ATOM 0 HA VAL A 5 -23.391 39.967 7.509 1.00 0.93 H new ATOM 0 HB VAL A 5 -25.839 40.241 9.304 1.00 0.92 H new ATOM 0 HG11 VAL A 5 -24.859 38.197 10.347 1.00 1.12 H new ATOM 0 HG12 VAL A 5 -25.101 37.971 8.598 1.00 1.12 H new ATOM 0 HG13 VAL A 5 -23.472 38.302 9.235 1.00 1.12 H new ATOM 0 HG21 VAL A 5 -24.323 40.443 11.261 1.00 1.06 H new ATOM 0 HG22 VAL A 5 -22.925 40.551 10.164 1.00 1.06 H new ATOM 0 HG23 VAL A 5 -24.154 41.838 10.169 1.00 1.06 H new ATOM 77 N CYS A 6 -25.167 39.008 6.049 1.00 0.91 N ATOM 78 CA CYS A 6 -26.146 38.570 5.008 1.00 0.96 C ATOM 79 C CYS A 6 -26.261 37.042 4.994 1.00 0.83 C ATOM 80 O CYS A 6 -25.587 36.353 5.738 1.00 0.78 O ATOM 81 CB CYS A 6 -25.566 39.065 3.682 1.00 1.22 C ATOM 82 SG CYS A 6 -26.044 40.791 3.412 1.00 1.49 S ATOM 0 H CYS A 6 -24.352 38.404 6.152 1.00 0.91 H new ATOM 0 HA CYS A 6 -27.144 38.966 5.195 1.00 0.96 H new ATOM 0 HB2 CYS A 6 -24.480 38.976 3.694 1.00 1.22 H new ATOM 0 HB3 CYS A 6 -25.928 38.445 2.862 1.00 1.22 H new ATOM 0 HG CYS A 6 -26.308 41.352 4.555 1.00 1.49 H new ATOM 88 N VAL A 7 -27.102 36.511 4.144 1.00 0.82 N ATOM 89 CA VAL A 7 -27.262 35.026 4.063 1.00 0.72 C ATOM 90 C VAL A 7 -27.347 34.584 2.596 1.00 0.75 C ATOM 91 O VAL A 7 -27.562 35.387 1.707 1.00 0.86 O ATOM 92 CB VAL A 7 -28.574 34.701 4.796 1.00 0.72 C ATOM 93 CG1 VAL A 7 -28.637 33.201 5.092 1.00 0.63 C ATOM 94 CG2 VAL A 7 -28.646 35.469 6.119 1.00 0.79 C ATOM 0 H VAL A 7 -27.687 37.043 3.500 1.00 0.82 H new ATOM 0 HA VAL A 7 -26.416 34.505 4.512 1.00 0.72 H new ATOM 0 HB VAL A 7 -29.410 34.993 4.161 1.00 0.72 H new ATOM 0 HG11 VAL A 7 -29.567 32.971 5.612 1.00 0.63 H new ATOM 0 HG12 VAL A 7 -28.597 32.643 4.156 1.00 0.63 H new ATOM 0 HG13 VAL A 7 -27.792 32.918 5.719 1.00 0.63 H new ATOM 0 HG21 VAL A 7 -29.580 35.230 6.628 1.00 0.79 H new ATOM 0 HG22 VAL A 7 -27.805 35.184 6.751 1.00 0.79 H new ATOM 0 HG23 VAL A 7 -28.605 36.540 5.921 1.00 0.79 H new ATOM 104 N SER A 8 -27.190 33.311 2.341 1.00 0.69 N ATOM 105 CA SER A 8 -27.268 32.804 0.934 1.00 0.74 C ATOM 106 C SER A 8 -28.722 32.488 0.539 1.00 0.72 C ATOM 107 O SER A 8 -28.968 31.900 -0.496 1.00 0.78 O ATOM 108 CB SER A 8 -26.422 31.529 0.927 1.00 0.72 C ATOM 109 OG SER A 8 -26.812 30.695 2.014 1.00 0.69 O ATOM 0 H SER A 8 -27.011 32.597 3.047 1.00 0.69 H new ATOM 0 HA SER A 8 -26.909 33.543 0.218 1.00 0.74 H new ATOM 0 HB2 SER A 8 -26.551 30.999 -0.017 1.00 0.72 H new ATOM 0 HB3 SER A 8 -25.365 31.781 1.009 1.00 0.72 H new ATOM 0 HG SER A 8 -26.272 29.877 2.009 1.00 0.69 H new ATOM 115 N SER A 9 -29.684 32.872 1.357 1.00 0.69 N ATOM 116 CA SER A 9 -31.131 32.601 1.044 1.00 0.73 C ATOM 117 C SER A 9 -31.443 31.096 1.057 1.00 0.66 C ATOM 118 O SER A 9 -32.511 30.676 0.652 1.00 0.72 O ATOM 119 CB SER A 9 -31.365 33.186 -0.348 1.00 0.87 C ATOM 120 OG SER A 9 -32.733 33.552 -0.481 1.00 1.04 O ATOM 0 H SER A 9 -29.525 33.366 2.235 1.00 0.69 H new ATOM 0 HA SER A 9 -31.784 33.050 1.793 1.00 0.73 H new ATOM 0 HB2 SER A 9 -30.727 34.057 -0.501 1.00 0.87 H new ATOM 0 HB3 SER A 9 -31.096 32.456 -1.112 1.00 0.87 H new ATOM 0 HG SER A 9 -32.886 33.929 -1.373 1.00 1.04 H new ATOM 126 N TYR A 10 -30.525 30.287 1.523 1.00 0.57 N ATOM 127 CA TYR A 10 -30.764 28.810 1.573 1.00 0.54 C ATOM 128 C TYR A 10 -31.887 28.478 2.575 1.00 0.55 C ATOM 129 O TYR A 10 -32.477 29.363 3.164 1.00 0.56 O ATOM 130 CB TYR A 10 -29.410 28.197 1.986 1.00 0.51 C ATOM 131 CG TYR A 10 -29.123 28.409 3.458 1.00 0.46 C ATOM 132 CD1 TYR A 10 -28.773 29.679 3.944 1.00 0.48 C ATOM 133 CD2 TYR A 10 -29.185 27.324 4.336 1.00 0.48 C ATOM 134 CE1 TYR A 10 -28.494 29.856 5.301 1.00 0.48 C ATOM 135 CE2 TYR A 10 -28.903 27.502 5.695 1.00 0.47 C ATOM 136 CZ TYR A 10 -28.559 28.767 6.177 1.00 0.44 C ATOM 137 OH TYR A 10 -28.284 28.945 7.517 1.00 0.47 O ATOM 0 H TYR A 10 -29.615 30.587 1.873 1.00 0.57 H new ATOM 0 HA TYR A 10 -31.098 28.406 0.617 1.00 0.54 H new ATOM 0 HB2 TYR A 10 -29.412 27.129 1.766 1.00 0.51 H new ATOM 0 HB3 TYR A 10 -28.612 28.643 1.392 1.00 0.51 H new ATOM 0 HD1 TYR A 10 -28.720 30.520 3.268 1.00 0.48 H new ATOM 0 HD2 TYR A 10 -29.451 26.345 3.965 1.00 0.48 H new ATOM 0 HE1 TYR A 10 -28.228 30.834 5.674 1.00 0.48 H new ATOM 0 HE2 TYR A 10 -28.951 26.661 6.371 1.00 0.47 H new ATOM 0 HH TYR A 10 -28.964 29.527 7.916 1.00 0.47 H new ATOM 147 N ARG A 11 -32.200 27.210 2.748 1.00 0.60 N ATOM 148 CA ARG A 11 -33.299 26.804 3.694 1.00 0.66 C ATOM 149 C ARG A 11 -33.288 27.665 4.963 1.00 0.58 C ATOM 150 O ARG A 11 -34.282 28.264 5.330 1.00 0.63 O ATOM 151 CB ARG A 11 -33.008 25.340 4.038 1.00 0.74 C ATOM 152 CG ARG A 11 -33.871 24.428 3.165 1.00 0.89 C ATOM 153 CD ARG A 11 -33.101 24.044 1.897 1.00 0.89 C ATOM 154 NE ARG A 11 -33.472 22.622 1.639 1.00 1.05 N ATOM 155 CZ ARG A 11 -34.394 22.334 0.766 1.00 1.16 C ATOM 156 NH1 ARG A 11 -35.643 22.291 1.130 1.00 1.34 N ATOM 157 NH2 ARG A 11 -34.064 22.089 -0.469 1.00 1.23 N ATOM 0 H ARG A 11 -31.739 26.435 2.272 1.00 0.60 H new ATOM 0 HA ARG A 11 -34.283 26.936 3.244 1.00 0.66 H new ATOM 0 HB2 ARG A 11 -31.952 25.121 3.878 1.00 0.74 H new ATOM 0 HB3 ARG A 11 -33.216 25.155 5.092 1.00 0.74 H new ATOM 0 HG2 ARG A 11 -34.146 23.531 3.720 1.00 0.89 H new ATOM 0 HG3 ARG A 11 -34.798 24.935 2.899 1.00 0.89 H new ATOM 0 HD2 ARG A 11 -33.377 24.683 1.058 1.00 0.89 H new ATOM 0 HD3 ARG A 11 -32.026 24.152 2.040 1.00 0.89 H new ATOM 0 HE ARG A 11 -33.002 21.873 2.148 1.00 1.05 H new ATOM 0 HH11 ARG A 11 -35.899 22.483 2.099 1.00 1.34 H new ATOM 0 HH12 ARG A 11 -36.366 22.065 0.447 1.00 1.34 H new ATOM 0 HH21 ARG A 11 -33.084 22.123 -0.751 1.00 1.23 H new ATOM 0 HH22 ARG A 11 -34.785 21.863 -1.154 1.00 1.23 H new ATOM 171 N GLY A 12 -32.164 27.741 5.621 1.00 0.48 N ATOM 172 CA GLY A 12 -32.061 28.570 6.857 1.00 0.41 C ATOM 173 C GLY A 12 -31.666 29.999 6.486 1.00 0.40 C ATOM 174 O GLY A 12 -30.701 30.535 6.997 1.00 0.39 O ATOM 0 H GLY A 12 -31.305 27.260 5.354 1.00 0.48 H new ATOM 0 HA2 GLY A 12 -33.014 28.571 7.386 1.00 0.41 H new ATOM 0 HA3 GLY A 12 -31.321 28.142 7.533 1.00 0.41 H new ATOM 178 N ARG A 13 -32.419 30.626 5.609 1.00 0.47 N ATOM 179 CA ARG A 13 -32.110 32.036 5.198 1.00 0.54 C ATOM 180 C ARG A 13 -32.047 32.965 6.425 1.00 0.53 C ATOM 181 O ARG A 13 -31.551 34.073 6.346 1.00 0.60 O ATOM 182 CB ARG A 13 -33.248 32.436 4.248 1.00 0.65 C ATOM 183 CG ARG A 13 -34.532 32.712 5.039 1.00 0.66 C ATOM 184 CD ARG A 13 -34.638 34.213 5.324 1.00 0.73 C ATOM 185 NE ARG A 13 -35.688 34.713 4.387 1.00 0.84 N ATOM 186 CZ ARG A 13 -36.420 35.737 4.715 1.00 0.94 C ATOM 187 NH1 ARG A 13 -36.023 36.941 4.418 1.00 1.12 N ATOM 188 NH2 ARG A 13 -37.545 35.555 5.343 1.00 1.06 N ATOM 0 H ARG A 13 -33.238 30.219 5.158 1.00 0.47 H new ATOM 0 HA ARG A 13 -31.137 32.117 4.713 1.00 0.54 H new ATOM 0 HB2 ARG A 13 -32.964 33.324 3.683 1.00 0.65 H new ATOM 0 HB3 ARG A 13 -33.423 31.640 3.524 1.00 0.65 H new ATOM 0 HG2 ARG A 13 -35.401 32.375 4.473 1.00 0.66 H new ATOM 0 HG3 ARG A 13 -34.524 32.152 5.974 1.00 0.66 H new ATOM 0 HD2 ARG A 13 -34.915 34.399 6.362 1.00 0.73 H new ATOM 0 HD3 ARG A 13 -33.686 34.715 5.153 1.00 0.73 H new ATOM 0 HE ARG A 13 -35.831 34.251 3.489 1.00 0.84 H new ATOM 0 HH11 ARG A 13 -35.139 37.080 3.929 1.00 1.12 H new ATOM 0 HH12 ARG A 13 -36.596 37.745 4.675 1.00 1.12 H new ATOM 0 HH21 ARG A 13 -37.851 34.611 5.577 1.00 1.06 H new ATOM 0 HH22 ARG A 13 -38.120 36.357 5.601 1.00 1.06 H new ATOM 202 N LYS A 14 -32.527 32.506 7.560 1.00 0.48 N ATOM 203 CA LYS A 14 -32.480 33.327 8.811 1.00 0.50 C ATOM 204 C LYS A 14 -31.038 33.767 9.100 1.00 0.51 C ATOM 205 O LYS A 14 -30.816 34.800 9.696 1.00 0.59 O ATOM 206 CB LYS A 14 -32.972 32.384 9.910 1.00 0.43 C ATOM 207 CG LYS A 14 -34.348 31.819 9.541 1.00 0.46 C ATOM 208 CD LYS A 14 -34.383 30.319 9.843 1.00 0.43 C ATOM 209 CE LYS A 14 -35.835 29.865 10.041 1.00 0.55 C ATOM 210 NZ LYS A 14 -36.171 29.079 8.820 1.00 0.59 N ATOM 0 H LYS A 14 -32.954 31.586 7.671 1.00 0.48 H new ATOM 0 HA LYS A 14 -33.084 34.232 8.738 1.00 0.50 H new ATOM 0 HB2 LYS A 14 -32.261 31.570 10.047 1.00 0.43 H new ATOM 0 HB3 LYS A 14 -33.032 32.918 10.858 1.00 0.43 H new ATOM 0 HG2 LYS A 14 -35.127 32.332 10.105 1.00 0.46 H new ATOM 0 HG3 LYS A 14 -34.553 31.993 8.485 1.00 0.46 H new ATOM 0 HD2 LYS A 14 -33.926 29.763 9.024 1.00 0.43 H new ATOM 0 HD3 LYS A 14 -33.800 30.105 10.738 1.00 0.43 H new ATOM 0 HE2 LYS A 14 -35.938 29.258 10.940 1.00 0.55 H new ATOM 0 HE3 LYS A 14 -36.502 30.719 10.155 1.00 0.55 H new ATOM 0 HZ1 LYS A 14 -37.171 28.794 8.855 1.00 0.59 H new ATOM 0 HZ2 LYS A 14 -36.007 29.663 7.975 1.00 0.59 H new ATOM 0 HZ3 LYS A 14 -35.571 28.231 8.777 1.00 0.59 H new HETATM 224 N SEP A 15 -30.089 32.961 8.654 1.00 0.44 N HETATM 225 CA SEP A 15 -28.600 33.217 8.820 1.00 0.46 C HETATM 226 CB SEP A 15 -28.407 34.640 9.352 1.00 0.56 C HETATM 227 OG SEP A 15 -27.018 34.987 9.268 1.00 0.60 O HETATM 228 C SEP A 15 -27.954 32.206 9.781 1.00 0.40 C HETATM 229 O SEP A 15 -26.748 32.055 9.789 1.00 0.48 O HETATM 230 P SEP A 15 -26.210 35.459 10.579 1.00 0.64 P HETATM 231 O1P SEP A 15 -24.765 35.470 10.254 1.00 0.86 O HETATM 232 O2P SEP A 15 -26.854 36.681 11.108 1.00 0.92 O HETATM 233 O3P SEP A 15 -26.480 34.259 11.616 1.00 0.84 O HETATM 0 HB3 SEP A 15 -29.006 35.343 8.773 1.00 0.56 H new HETATM 0 HB2 SEP A 15 -28.749 34.705 10.385 1.00 0.56 H new HETATM 0 HA SEP A 15 -28.114 33.101 7.851 1.00 0.46 H new HETATM 0 H2 SEP A 15 -30.416 32.059 8.307 1.00 0.44 H new ATOM 239 N GLY A 16 -28.726 31.514 10.586 1.00 0.33 N ATOM 240 CA GLY A 16 -28.116 30.526 11.525 1.00 0.31 C ATOM 241 C GLY A 16 -28.028 31.127 12.932 1.00 0.31 C ATOM 242 O GLY A 16 -28.033 32.331 13.105 1.00 0.38 O ATOM 0 H GLY A 16 -29.742 31.591 10.632 1.00 0.33 H new ATOM 0 HA2 GLY A 16 -28.714 29.615 11.546 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -27.122 30.247 11.177 1.00 0.31 H new ATOM 246 N ASN A 17 -27.943 30.296 13.938 1.00 0.29 N ATOM 247 CA ASN A 17 -27.854 30.815 15.338 1.00 0.34 C ATOM 248 C ASN A 17 -26.387 31.045 15.727 1.00 0.39 C ATOM 249 O ASN A 17 -25.702 30.142 16.171 1.00 0.44 O ATOM 250 CB ASN A 17 -28.488 29.727 16.213 1.00 0.36 C ATOM 251 CG ASN A 17 -29.981 30.017 16.407 1.00 0.36 C ATOM 252 OD1 ASN A 17 -30.563 30.800 15.683 1.00 0.38 O ATOM 253 ND2 ASN A 17 -30.632 29.412 17.359 1.00 0.46 N ATOM 0 H ASN A 17 -27.931 29.280 13.852 1.00 0.29 H new ATOM 0 HA ASN A 17 -28.363 31.771 15.456 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -28.356 28.751 15.747 1.00 0.36 H new ATOM 0 HB3 ASN A 17 -27.987 29.689 17.180 1.00 0.36 H new ATOM 0 HD21 ASN A 17 -31.626 29.596 17.494 1.00 0.46 H new ATOM 0 HD22 ASN A 17 -30.148 28.754 17.969 1.00 0.46 H new ATOM 260 N LYS A 18 -25.906 32.252 15.568 1.00 0.45 N ATOM 261 CA LYS A 18 -24.484 32.557 15.932 1.00 0.53 C ATOM 262 C LYS A 18 -24.320 32.557 17.462 1.00 0.56 C ATOM 263 O LYS A 18 -25.293 32.445 18.186 1.00 0.55 O ATOM 264 CB LYS A 18 -24.220 33.957 15.357 1.00 0.61 C ATOM 265 CG LYS A 18 -23.834 33.849 13.876 1.00 0.68 C ATOM 266 CD LYS A 18 -22.598 34.712 13.602 1.00 0.79 C ATOM 267 CE LYS A 18 -23.021 36.173 13.415 1.00 0.91 C ATOM 268 NZ LYS A 18 -21.848 36.839 12.776 1.00 1.11 N ATOM 0 H LYS A 18 -26.436 33.043 15.201 1.00 0.45 H new ATOM 0 HA LYS A 18 -23.785 31.819 15.539 1.00 0.53 H new ATOM 0 HB2 LYS A 18 -25.109 34.578 15.466 1.00 0.61 H new ATOM 0 HB3 LYS A 18 -23.421 34.444 15.916 1.00 0.61 H new ATOM 0 HG2 LYS A 18 -23.629 32.810 13.618 1.00 0.68 H new ATOM 0 HG3 LYS A 18 -24.664 34.175 13.249 1.00 0.68 H new ATOM 0 HD2 LYS A 18 -21.894 34.630 14.430 1.00 0.79 H new ATOM 0 HD3 LYS A 18 -22.083 34.355 12.710 1.00 0.79 H new ATOM 0 HE2 LYS A 18 -23.908 36.249 12.786 1.00 0.91 H new ATOM 0 HE3 LYS A 18 -23.266 36.638 14.370 1.00 0.91 H new ATOM 0 HZ1 LYS A 18 -22.064 37.844 12.617 1.00 1.11 H new ATOM 0 HZ2 LYS A 18 -21.020 36.757 13.400 1.00 1.11 H new ATOM 0 HZ3 LYS A 18 -21.642 36.381 11.865 1.00 1.11 H new ATOM 282 N PRO A 19 -23.088 32.684 17.907 1.00 0.62 N ATOM 283 CA PRO A 19 -22.862 32.693 19.383 1.00 0.67 C ATOM 284 C PRO A 19 -23.656 33.817 20.100 1.00 0.68 C ATOM 285 O PRO A 19 -23.930 33.698 21.279 1.00 0.73 O ATOM 286 CB PRO A 19 -21.341 32.829 19.530 1.00 0.75 C ATOM 287 CG PRO A 19 -20.874 33.421 18.248 1.00 0.76 C ATOM 288 CD PRO A 19 -21.820 32.925 17.190 1.00 0.69 C ATOM 0 HA PRO A 19 -23.230 31.788 19.866 1.00 0.67 H new ATOM 0 HB2 PRO A 19 -21.083 33.467 20.375 1.00 0.75 H new ATOM 0 HB3 PRO A 19 -20.875 31.860 19.709 1.00 0.75 H new ATOM 0 HG2 PRO A 19 -20.880 34.510 18.297 1.00 0.76 H new ATOM 0 HG3 PRO A 19 -19.850 33.117 18.029 1.00 0.76 H new ATOM 0 HD2 PRO A 19 -21.947 33.661 16.396 1.00 0.69 H new ATOM 0 HD3 PRO A 19 -21.449 32.013 16.723 1.00 0.69 H new ATOM 296 N PRO A 20 -24.049 34.842 19.367 1.00 0.67 N ATOM 297 CA PRO A 20 -24.872 35.906 20.017 1.00 0.71 C ATOM 298 C PRO A 20 -26.247 35.976 19.345 1.00 0.66 C ATOM 299 O PRO A 20 -26.384 35.719 18.163 1.00 0.61 O ATOM 300 CB PRO A 20 -24.097 37.194 19.779 1.00 0.81 C ATOM 301 CG PRO A 20 -23.300 36.915 18.563 1.00 0.80 C ATOM 302 CD PRO A 20 -22.936 35.463 18.634 1.00 0.74 C ATOM 0 HA PRO A 20 -25.039 35.721 21.078 1.00 0.71 H new ATOM 0 HB2 PRO A 20 -24.767 38.041 19.631 1.00 0.81 H new ATOM 0 HB3 PRO A 20 -23.458 37.437 20.628 1.00 0.81 H new ATOM 0 HG2 PRO A 20 -23.874 37.130 17.662 1.00 0.80 H new ATOM 0 HG3 PRO A 20 -22.408 37.540 18.529 1.00 0.80 H new ATOM 0 HD2 PRO A 20 -22.826 35.032 17.639 1.00 0.74 H new ATOM 0 HD3 PRO A 20 -21.988 35.316 19.152 1.00 0.74 H new HETATM 310 N SEP A 21 -27.261 36.329 20.093 1.00 0.72 N HETATM 311 CA SEP A 21 -28.646 36.425 19.522 1.00 0.70 C HETATM 312 CB SEP A 21 -28.608 37.639 18.590 1.00 0.77 C HETATM 313 OG SEP A 21 -29.945 38.101 18.359 1.00 0.91 O HETATM 314 C SEP A 21 -29.009 35.146 18.743 1.00 0.60 C HETATM 315 O SEP A 21 -29.334 35.194 17.569 1.00 0.58 O HETATM 316 P SEP A 21 -30.408 38.569 16.890 1.00 1.12 P HETATM 317 O1P SEP A 21 -30.034 37.511 15.926 1.00 1.25 O HETATM 318 O2P SEP A 21 -31.811 39.029 16.973 1.00 1.52 O HETATM 319 O3P SEP A 21 -29.475 39.852 16.617 1.00 1.47 O HETATM 0 HB3 SEP A 21 -28.008 38.434 19.033 1.00 0.77 H new HETATM 0 HB2 SEP A 21 -28.135 37.372 17.645 1.00 0.77 H new HETATM 0 HA SEP A 21 -29.401 36.532 20.301 1.00 0.70 H new ATOM 325 N LYS A 22 -28.952 34.005 19.388 1.00 0.59 N ATOM 326 CA LYS A 22 -29.291 32.720 18.690 1.00 0.54 C ATOM 327 C LYS A 22 -30.811 32.611 18.465 1.00 0.52 C ATOM 328 O LYS A 22 -31.488 31.792 19.057 1.00 0.58 O ATOM 329 CB LYS A 22 -28.778 31.605 19.618 1.00 0.64 C ATOM 330 CG LYS A 22 -29.476 31.681 20.984 1.00 0.73 C ATOM 331 CD LYS A 22 -28.424 31.699 22.099 1.00 0.84 C ATOM 332 CE LYS A 22 -28.139 30.267 22.565 1.00 1.24 C ATOM 333 NZ LYS A 22 -29.025 30.060 23.749 1.00 1.35 N ATOM 0 H LYS A 22 -28.686 33.906 20.368 1.00 0.59 H new ATOM 0 HA LYS A 22 -28.833 32.655 17.703 1.00 0.54 H new ATOM 0 HB2 LYS A 22 -28.961 30.632 19.163 1.00 0.64 H new ATOM 0 HB3 LYS A 22 -27.700 31.699 19.748 1.00 0.64 H new ATOM 0 HG2 LYS A 22 -30.094 32.577 21.039 1.00 0.73 H new ATOM 0 HG3 LYS A 22 -30.141 30.827 21.112 1.00 0.73 H new ATOM 0 HD2 LYS A 22 -27.506 32.164 21.739 1.00 0.84 H new ATOM 0 HD3 LYS A 22 -28.778 32.300 22.936 1.00 0.84 H new ATOM 0 HE2 LYS A 22 -28.358 29.545 21.778 1.00 1.24 H new ATOM 0 HE3 LYS A 22 -27.090 30.140 22.831 1.00 1.24 H new ATOM 0 HZ1 LYS A 22 -28.885 29.100 24.123 1.00 1.35 H new ATOM 0 HZ2 LYS A 22 -28.789 30.756 24.485 1.00 1.35 H new ATOM 0 HZ3 LYS A 22 -30.018 30.180 23.465 1.00 1.35 H new ATOM 347 N THR A 23 -31.345 33.446 17.611 1.00 0.49 N ATOM 348 CA THR A 23 -32.818 33.422 17.334 1.00 0.50 C ATOM 349 C THR A 23 -33.107 33.317 15.824 1.00 0.45 C ATOM 350 O THR A 23 -34.246 33.379 15.403 1.00 0.48 O ATOM 351 CB THR A 23 -33.325 34.757 17.893 1.00 0.61 C ATOM 352 OG1 THR A 23 -34.732 34.693 18.083 1.00 0.70 O ATOM 353 CG2 THR A 23 -32.993 35.894 16.924 1.00 0.67 C ATOM 0 H THR A 23 -30.822 34.149 17.089 1.00 0.49 H new ATOM 0 HA THR A 23 -33.307 32.560 17.788 1.00 0.50 H new ATOM 0 HB THR A 23 -32.836 34.948 18.848 1.00 0.61 H new ATOM 0 HG1 THR A 23 -35.155 35.467 17.657 1.00 0.70 H new ATOM 0 HG21 THR A 23 -33.358 36.837 17.331 1.00 0.67 H new ATOM 0 HG22 THR A 23 -31.913 35.951 16.787 1.00 0.67 H new ATOM 0 HG23 THR A 23 -33.471 35.704 15.963 1.00 0.67 H new ATOM 361 N CYS A 24 -32.091 33.169 15.010 1.00 0.42 N ATOM 362 CA CYS A 24 -32.311 33.078 13.532 1.00 0.41 C ATOM 363 C CYS A 24 -32.871 31.703 13.130 1.00 0.32 C ATOM 364 O CYS A 24 -33.946 31.615 12.571 1.00 0.37 O ATOM 365 CB CYS A 24 -30.930 33.292 12.909 1.00 0.43 C ATOM 366 SG CYS A 24 -30.462 35.035 13.056 1.00 0.64 S ATOM 0 H CYS A 24 -31.117 33.107 15.305 1.00 0.42 H new ATOM 0 HA CYS A 24 -33.039 33.815 13.193 1.00 0.41 H new ATOM 0 HB2 CYS A 24 -30.193 32.664 13.409 1.00 0.43 H new ATOM 0 HB3 CYS A 24 -30.943 32.996 11.860 1.00 0.43 H new ATOM 0 HG CYS A 24 -30.443 35.580 11.876 1.00 0.64 H new ATOM 372 N LEU A 25 -32.145 30.639 13.395 1.00 0.28 N ATOM 373 CA LEU A 25 -32.628 29.271 13.008 1.00 0.28 C ATOM 374 C LEU A 25 -34.027 28.998 13.567 1.00 0.31 C ATOM 375 O LEU A 25 -35.022 29.129 12.883 1.00 0.35 O ATOM 376 CB LEU A 25 -31.624 28.288 13.629 1.00 0.33 C ATOM 377 CG LEU A 25 -30.387 28.151 12.740 1.00 0.39 C ATOM 378 CD1 LEU A 25 -29.388 27.203 13.406 1.00 0.50 C ATOM 379 CD2 LEU A 25 -30.787 27.581 11.378 1.00 0.45 C ATOM 0 H LEU A 25 -31.239 30.659 13.863 1.00 0.28 H new ATOM 0 HA LEU A 25 -32.693 29.173 11.924 1.00 0.28 H new ATOM 0 HB2 LEU A 25 -31.330 28.636 14.619 1.00 0.33 H new ATOM 0 HB3 LEU A 25 -32.094 27.313 13.760 1.00 0.33 H new ATOM 0 HG LEU A 25 -29.933 29.133 12.603 1.00 0.39 H new ATOM 0 HD11 LEU A 25 -28.505 27.103 12.775 1.00 0.50 H new ATOM 0 HD12 LEU A 25 -29.097 27.605 14.377 1.00 0.50 H new ATOM 0 HD13 LEU A 25 -29.850 26.225 13.542 1.00 0.50 H new ATOM 0 HD21 LEU A 25 -29.902 27.486 10.749 1.00 0.45 H new ATOM 0 HD22 LEU A 25 -31.243 26.600 11.514 1.00 0.45 H new ATOM 0 HD23 LEU A 25 -31.502 28.250 10.899 1.00 0.45 H new ATOM 391 N LYS A 26 -34.091 28.607 14.815 1.00 0.37 N ATOM 392 CA LYS A 26 -35.398 28.297 15.473 1.00 0.45 C ATOM 393 C LYS A 26 -36.250 27.320 14.634 1.00 0.43 C ATOM 394 O LYS A 26 -37.457 27.265 14.778 1.00 0.49 O ATOM 395 CB LYS A 26 -36.095 29.652 15.613 1.00 0.53 C ATOM 396 CG LYS A 26 -36.092 30.078 17.082 1.00 0.64 C ATOM 397 CD LYS A 26 -37.284 31.000 17.351 1.00 0.75 C ATOM 398 CE LYS A 26 -36.805 32.264 18.070 1.00 0.80 C ATOM 399 NZ LYS A 26 -36.400 33.204 16.984 1.00 0.69 N ATOM 0 H LYS A 26 -33.277 28.487 15.417 1.00 0.37 H new ATOM 0 HA LYS A 26 -35.254 27.802 16.433 1.00 0.45 H new ATOM 0 HB2 LYS A 26 -35.585 30.400 15.006 1.00 0.53 H new ATOM 0 HB3 LYS A 26 -37.119 29.586 15.245 1.00 0.53 H new ATOM 0 HG2 LYS A 26 -36.146 29.200 17.726 1.00 0.64 H new ATOM 0 HG3 LYS A 26 -35.161 30.592 17.320 1.00 0.64 H new ATOM 0 HD2 LYS A 26 -37.770 31.266 16.412 1.00 0.75 H new ATOM 0 HD3 LYS A 26 -38.026 30.483 17.959 1.00 0.75 H new ATOM 0 HE2 LYS A 26 -37.597 32.691 18.685 1.00 0.80 H new ATOM 0 HE3 LYS A 26 -35.969 32.046 18.734 1.00 0.80 H new ATOM 0 HZ1 LYS A 26 -35.805 33.958 17.382 1.00 0.69 H new ATOM 0 HZ2 LYS A 26 -35.864 32.686 16.259 1.00 0.69 H new ATOM 0 HZ3 LYS A 26 -37.249 33.624 16.554 1.00 0.69 H new ATOM 413 N GLU A 27 -35.632 26.547 13.767 1.00 0.39 N ATOM 414 CA GLU A 27 -36.403 25.578 12.926 1.00 0.44 C ATOM 415 C GLU A 27 -35.575 24.301 12.704 1.00 0.52 C ATOM 416 O GLU A 27 -35.330 23.895 11.584 1.00 0.60 O ATOM 417 CB GLU A 27 -36.641 26.311 11.600 1.00 0.44 C ATOM 418 CG GLU A 27 -37.898 27.184 11.705 1.00 0.45 C ATOM 419 CD GLU A 27 -38.688 27.116 10.394 1.00 0.52 C ATOM 420 OE1 GLU A 27 -38.427 27.931 9.523 1.00 0.74 O ATOM 421 OE2 GLU A 27 -39.544 26.255 10.284 1.00 0.88 O ATOM 0 H GLU A 27 -34.625 26.548 13.608 1.00 0.39 H new ATOM 0 HA GLU A 27 -37.339 25.271 13.392 1.00 0.44 H new ATOM 0 HB2 GLU A 27 -35.777 26.930 11.356 1.00 0.44 H new ATOM 0 HB3 GLU A 27 -36.755 25.590 10.791 1.00 0.44 H new ATOM 0 HG2 GLU A 27 -38.520 26.844 12.533 1.00 0.45 H new ATOM 0 HG3 GLU A 27 -37.619 28.216 11.919 1.00 0.45 H new ATOM 428 N GLU A 28 -35.144 23.667 13.775 1.00 0.58 N ATOM 429 CA GLU A 28 -34.327 22.413 13.661 1.00 0.69 C ATOM 430 C GLU A 28 -33.142 22.618 12.701 1.00 0.71 C ATOM 431 O GLU A 28 -33.045 21.979 11.669 1.00 0.84 O ATOM 432 CB GLU A 28 -35.298 21.350 13.134 1.00 0.77 C ATOM 433 CG GLU A 28 -35.753 20.454 14.295 1.00 0.90 C ATOM 434 CD GLU A 28 -34.676 19.408 14.596 1.00 1.10 C ATOM 435 OE1 GLU A 28 -33.762 19.725 15.341 1.00 1.35 O ATOM 436 OE2 GLU A 28 -34.785 18.308 14.081 1.00 1.30 O ATOM 0 H GLU A 28 -35.326 23.970 14.732 1.00 0.58 H new ATOM 0 HA GLU A 28 -33.891 22.118 14.615 1.00 0.69 H new ATOM 0 HB2 GLU A 28 -36.160 21.828 12.669 1.00 0.77 H new ATOM 0 HB3 GLU A 28 -34.814 20.749 12.364 1.00 0.77 H new ATOM 0 HG2 GLU A 28 -35.942 21.060 15.181 1.00 0.90 H new ATOM 0 HG3 GLU A 28 -36.691 19.961 14.040 1.00 0.90 H new ATOM 443 N MET A 29 -32.240 23.510 13.046 1.00 0.66 N ATOM 444 CA MET A 29 -31.044 23.783 12.178 1.00 0.72 C ATOM 445 C MET A 29 -31.473 24.236 10.769 1.00 0.70 C ATOM 446 O MET A 29 -30.793 23.977 9.792 1.00 0.93 O ATOM 447 CB MET A 29 -30.278 22.456 12.119 1.00 0.93 C ATOM 448 CG MET A 29 -28.772 22.733 12.095 1.00 1.11 C ATOM 449 SD MET A 29 -28.223 23.240 13.744 1.00 1.70 S ATOM 450 CE MET A 29 -28.254 21.601 14.512 1.00 2.52 C ATOM 0 H MET A 29 -32.281 24.066 13.900 1.00 0.66 H new ATOM 0 HA MET A 29 -30.429 24.589 12.579 1.00 0.72 H new ATOM 0 HB2 MET A 29 -30.531 21.840 12.982 1.00 0.93 H new ATOM 0 HB3 MET A 29 -30.569 21.896 11.231 1.00 0.93 H new ATOM 0 HG2 MET A 29 -28.233 21.840 11.779 1.00 1.11 H new ATOM 0 HG3 MET A 29 -28.547 23.515 11.369 1.00 1.11 H new ATOM 0 HE1 MET A 29 -28.949 21.606 15.352 1.00 2.52 H new ATOM 0 HE2 MET A 29 -28.576 20.862 13.779 1.00 2.52 H new ATOM 0 HE3 MET A 29 -27.256 21.347 14.868 1.00 2.52 H new ATOM 460 N ALA A 30 -32.587 24.919 10.661 1.00 0.57 N ATOM 461 CA ALA A 30 -33.055 25.396 9.321 1.00 0.61 C ATOM 462 C ALA A 30 -33.775 26.752 9.447 1.00 0.54 C ATOM 463 O ALA A 30 -34.391 27.166 8.477 1.00 0.62 O ATOM 464 CB ALA A 30 -34.022 24.312 8.838 1.00 0.66 C ATOM 465 OXT ALA A 30 -33.696 27.358 10.506 1.00 0.55 O ATOM 0 H ALA A 30 -33.193 25.167 11.443 1.00 0.57 H new ATOM 0 HA ALA A 30 -32.229 25.550 8.627 1.00 0.61 H new ATOM 0 HB1 ALA A 30 -34.413 24.584 7.858 1.00 0.66 H new ATOM 0 HB2 ALA A 30 -33.496 23.360 8.767 1.00 0.66 H new ATOM 0 HB3 ALA A 30 -34.847 24.219 9.545 1.00 0.66 H new TER 471 ALA A 30