USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=14 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 H2 : 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -124:sc= 1.02 (180deg=-0.229) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 170:sc= 1 USER MOD Single : A 6 CYS SG : rot 29:sc= 0.557 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.729 USER MOD Single : A 10 TYR OH : rot 85:sc= -0.0622 USER MOD Single : A 14 LYS NZ :NH3+ -179:sc= 1.28 (180deg=1.21) USER MOD Single : A 17 ASN : amide:sc= 0.0965 K(o=0.097,f=-7.7!) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0.0043 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 1.19 (180deg=0.938) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 164:sc= 0.0261 USER MOD Single : A 26 LYS NZ :NH3+ -152:sc= 2.25 (180deg=1.41) USER MOD Single : A 29 MET CE :methyl -153:sc= -0.0885 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -53.131 29.204 12.942 1.00 3.84 N ATOM 2 CA MET A 1 -51.727 28.865 12.546 1.00 3.87 C ATOM 3 C MET A 1 -51.184 29.900 11.549 1.00 2.78 C ATOM 4 O MET A 1 -51.930 30.684 10.992 1.00 2.03 O ATOM 5 CB MET A 1 -51.805 27.472 11.899 1.00 4.61 C ATOM 6 CG MET A 1 -52.681 27.514 10.640 1.00 4.30 C ATOM 7 SD MET A 1 -54.344 26.922 11.041 1.00 5.35 S ATOM 8 CE MET A 1 -55.027 27.016 9.367 1.00 5.83 C ATOM 0 H1 MET A 1 -53.189 29.289 13.977 1.00 3.84 H new ATOM 0 H2 MET A 1 -53.407 30.106 12.505 1.00 3.84 H new ATOM 0 H3 MET A 1 -53.774 28.453 12.620 1.00 3.84 H new ATOM 0 HA MET A 1 -51.052 28.871 13.402 1.00 3.87 H new ATOM 0 HB2 MET A 1 -50.804 27.127 11.641 1.00 4.61 H new ATOM 0 HB3 MET A 1 -52.215 26.756 12.611 1.00 4.61 H new ATOM 0 HG2 MET A 1 -52.729 28.531 10.252 1.00 4.30 H new ATOM 0 HG3 MET A 1 -52.242 26.895 9.858 1.00 4.30 H new ATOM 0 HE1 MET A 1 -56.067 26.690 9.379 1.00 5.83 H new ATOM 0 HE2 MET A 1 -54.974 28.044 9.010 1.00 5.83 H new ATOM 0 HE3 MET A 1 -54.452 26.371 8.703 1.00 5.83 H new ATOM 20 N ILE A 2 -49.894 29.906 11.323 1.00 2.96 N ATOM 21 CA ILE A 2 -49.298 30.888 10.362 1.00 2.27 C ATOM 22 C ILE A 2 -48.635 30.146 9.192 1.00 1.88 C ATOM 23 O ILE A 2 -48.021 29.110 9.371 1.00 2.58 O ATOM 24 CB ILE A 2 -48.251 31.662 11.179 1.00 3.37 C ATOM 25 CG1 ILE A 2 -48.950 32.494 12.267 1.00 3.90 C ATOM 26 CG2 ILE A 2 -47.453 32.596 10.259 1.00 3.46 C ATOM 27 CD1 ILE A 2 -49.909 33.503 11.625 1.00 3.69 C ATOM 0 H ILE A 2 -49.226 29.273 11.763 1.00 2.96 H new ATOM 0 HA ILE A 2 -50.046 31.553 9.931 1.00 2.27 H new ATOM 0 HB ILE A 2 -47.572 30.949 11.646 1.00 3.37 H new ATOM 0 HG12 ILE A 2 -49.499 31.837 12.941 1.00 3.90 H new ATOM 0 HG13 ILE A 2 -48.207 33.018 12.868 1.00 3.90 H new ATOM 0 HG21 ILE A 2 -46.713 33.140 10.846 1.00 3.46 H new ATOM 0 HG22 ILE A 2 -46.947 32.008 9.494 1.00 3.46 H new ATOM 0 HG23 ILE A 2 -48.131 33.304 9.783 1.00 3.46 H new ATOM 0 HD11 ILE A 2 -50.398 34.087 12.405 1.00 3.69 H new ATOM 0 HD12 ILE A 2 -49.350 34.170 10.969 1.00 3.69 H new ATOM 0 HD13 ILE A 2 -50.662 32.970 11.044 1.00 3.69 H new ATOM 39 N SER A 3 -48.755 30.671 7.999 1.00 1.10 N ATOM 40 CA SER A 3 -48.132 30.002 6.812 1.00 1.34 C ATOM 41 C SER A 3 -46.772 30.638 6.487 1.00 1.15 C ATOM 42 O SER A 3 -46.374 31.613 7.095 1.00 1.12 O ATOM 43 CB SER A 3 -49.118 30.222 5.665 1.00 1.97 C ATOM 44 OG SER A 3 -48.861 29.271 4.640 1.00 2.66 O ATOM 0 H SER A 3 -49.257 31.535 7.794 1.00 1.10 H new ATOM 0 HA SER A 3 -47.947 28.943 6.991 1.00 1.34 H new ATOM 0 HB2 SER A 3 -50.142 30.119 6.025 1.00 1.97 H new ATOM 0 HB3 SER A 3 -49.018 31.234 5.272 1.00 1.97 H new ATOM 0 HG SER A 3 -49.492 29.406 3.902 1.00 2.66 H new ATOM 50 N SER A 4 -46.061 30.086 5.528 1.00 1.59 N ATOM 51 CA SER A 4 -44.717 30.639 5.143 1.00 1.96 C ATOM 52 C SER A 4 -43.737 30.567 6.322 1.00 1.68 C ATOM 53 O SER A 4 -42.988 31.494 6.575 1.00 2.03 O ATOM 54 CB SER A 4 -44.974 32.096 4.748 1.00 2.32 C ATOM 55 OG SER A 4 -44.167 32.432 3.624 1.00 3.17 O ATOM 0 H SER A 4 -46.356 29.270 4.991 1.00 1.59 H new ATOM 0 HA SER A 4 -44.268 30.069 4.330 1.00 1.96 H new ATOM 0 HB2 SER A 4 -46.028 32.239 4.508 1.00 2.32 H new ATOM 0 HB3 SER A 4 -44.745 32.757 5.584 1.00 2.32 H new ATOM 0 HG SER A 4 -44.444 33.303 3.271 1.00 3.17 H new ATOM 61 N VAL A 5 -43.730 29.472 7.041 1.00 1.29 N ATOM 62 CA VAL A 5 -42.796 29.340 8.202 1.00 1.21 C ATOM 63 C VAL A 5 -42.029 28.016 8.112 1.00 0.96 C ATOM 64 O VAL A 5 -42.611 26.949 8.077 1.00 1.02 O ATOM 65 CB VAL A 5 -43.671 29.359 9.462 1.00 1.31 C ATOM 66 CG1 VAL A 5 -42.822 29.788 10.660 1.00 1.94 C ATOM 67 CG2 VAL A 5 -44.832 30.350 9.297 1.00 1.41 C ATOM 0 H VAL A 5 -44.330 28.664 6.874 1.00 1.29 H new ATOM 0 HA VAL A 5 -42.063 30.146 8.216 1.00 1.21 H new ATOM 0 HB VAL A 5 -44.075 28.359 9.621 1.00 1.31 H new ATOM 0 HG11 VAL A 5 -43.440 29.803 11.558 1.00 1.94 H new ATOM 0 HG12 VAL A 5 -42.002 29.083 10.796 1.00 1.94 H new ATOM 0 HG13 VAL A 5 -42.418 30.784 10.481 1.00 1.94 H new ATOM 0 HG21 VAL A 5 -45.442 30.350 10.201 1.00 1.41 H new ATOM 0 HG22 VAL A 5 -44.435 31.351 9.127 1.00 1.41 H new ATOM 0 HG23 VAL A 5 -45.445 30.054 8.446 1.00 1.41 H new ATOM 77 N CYS A 6 -40.726 28.090 8.079 1.00 1.04 N ATOM 78 CA CYS A 6 -39.886 26.856 7.995 1.00 0.89 C ATOM 79 C CYS A 6 -38.526 27.101 8.655 1.00 0.67 C ATOM 80 O CYS A 6 -38.244 28.187 9.130 1.00 0.71 O ATOM 81 CB CYS A 6 -39.702 26.598 6.498 1.00 1.22 C ATOM 82 SG CYS A 6 -41.057 25.568 5.880 1.00 1.60 S ATOM 0 H CYS A 6 -40.199 28.963 8.107 1.00 1.04 H new ATOM 0 HA CYS A 6 -40.348 26.010 8.504 1.00 0.89 H new ATOM 0 HB2 CYS A 6 -39.677 27.544 5.957 1.00 1.22 H new ATOM 0 HB3 CYS A 6 -38.747 26.104 6.320 1.00 1.22 H new ATOM 0 HG CYS A 6 -42.124 25.781 6.592 1.00 1.60 H new ATOM 88 N VAL A 7 -37.676 26.106 8.677 1.00 0.60 N ATOM 89 CA VAL A 7 -36.324 26.285 9.295 1.00 0.47 C ATOM 90 C VAL A 7 -35.261 25.533 8.482 1.00 0.42 C ATOM 91 O VAL A 7 -35.574 24.835 7.535 1.00 0.47 O ATOM 92 CB VAL A 7 -36.420 25.709 10.720 1.00 0.62 C ATOM 93 CG1 VAL A 7 -35.341 26.348 11.596 1.00 0.73 C ATOM 94 CG2 VAL A 7 -37.795 26.006 11.333 1.00 0.71 C ATOM 0 H VAL A 7 -37.858 25.178 8.295 1.00 0.60 H new ATOM 0 HA VAL A 7 -36.033 27.335 9.313 1.00 0.47 H new ATOM 0 HB VAL A 7 -36.279 24.629 10.669 1.00 0.62 H new ATOM 0 HG11 VAL A 7 -35.405 25.943 12.606 1.00 0.73 H new ATOM 0 HG12 VAL A 7 -34.358 26.130 11.179 1.00 0.73 H new ATOM 0 HG13 VAL A 7 -35.490 27.427 11.628 1.00 0.73 H new ATOM 0 HG21 VAL A 7 -37.842 25.591 12.340 1.00 0.71 H new ATOM 0 HG22 VAL A 7 -37.948 27.084 11.378 1.00 0.71 H new ATOM 0 HG23 VAL A 7 -38.573 25.554 10.717 1.00 0.71 H new ATOM 104 N SER A 8 -34.004 25.682 8.847 1.00 0.39 N ATOM 105 CA SER A 8 -32.876 24.999 8.124 1.00 0.41 C ATOM 106 C SER A 8 -32.647 25.627 6.741 1.00 0.41 C ATOM 107 O SER A 8 -31.541 25.999 6.397 1.00 0.47 O ATOM 108 CB SER A 8 -33.284 23.529 8.007 1.00 0.48 C ATOM 109 OG SER A 8 -32.125 22.712 8.114 1.00 0.55 O ATOM 0 H SER A 8 -33.707 26.261 9.633 1.00 0.39 H new ATOM 0 HA SER A 8 -31.934 25.105 8.662 1.00 0.41 H new ATOM 0 HB2 SER A 8 -33.997 23.274 8.791 1.00 0.48 H new ATOM 0 HB3 SER A 8 -33.781 23.352 7.053 1.00 0.48 H new ATOM 0 HG SER A 8 -32.382 21.769 8.041 1.00 0.55 H new ATOM 115 N SER A 9 -33.681 25.760 5.955 1.00 0.41 N ATOM 116 CA SER A 9 -33.534 26.379 4.598 1.00 0.46 C ATOM 117 C SER A 9 -34.441 27.612 4.467 1.00 0.49 C ATOM 118 O SER A 9 -34.602 28.164 3.394 1.00 0.58 O ATOM 119 CB SER A 9 -33.963 25.291 3.616 1.00 0.53 C ATOM 120 OG SER A 9 -32.868 24.971 2.764 1.00 0.63 O ATOM 0 H SER A 9 -34.628 25.466 6.192 1.00 0.41 H new ATOM 0 HA SER A 9 -32.515 26.718 4.412 1.00 0.46 H new ATOM 0 HB2 SER A 9 -34.289 24.403 4.158 1.00 0.53 H new ATOM 0 HB3 SER A 9 -34.812 25.633 3.024 1.00 0.53 H new ATOM 0 HG SER A 9 -33.138 24.272 2.133 1.00 0.63 H new ATOM 126 N TYR A 10 -35.041 28.033 5.553 1.00 0.47 N ATOM 127 CA TYR A 10 -35.952 29.219 5.520 1.00 0.54 C ATOM 128 C TYR A 10 -35.218 30.495 5.064 1.00 0.54 C ATOM 129 O TYR A 10 -34.009 30.526 4.929 1.00 0.49 O ATOM 130 CB TYR A 10 -36.511 29.346 6.951 1.00 0.55 C ATOM 131 CG TYR A 10 -35.478 29.895 7.915 1.00 0.48 C ATOM 132 CD1 TYR A 10 -34.345 29.142 8.252 1.00 0.41 C ATOM 133 CD2 TYR A 10 -35.675 31.153 8.493 1.00 0.55 C ATOM 134 CE1 TYR A 10 -33.413 29.650 9.160 1.00 0.39 C ATOM 135 CE2 TYR A 10 -34.740 31.662 9.400 1.00 0.53 C ATOM 136 CZ TYR A 10 -33.609 30.909 9.734 1.00 0.44 C ATOM 137 OH TYR A 10 -32.683 31.410 10.623 1.00 0.47 O ATOM 0 H TYR A 10 -34.937 27.601 6.471 1.00 0.47 H new ATOM 0 HA TYR A 10 -36.754 29.089 4.794 1.00 0.54 H new ATOM 0 HB2 TYR A 10 -37.384 29.999 6.943 1.00 0.55 H new ATOM 0 HB3 TYR A 10 -36.848 28.369 7.297 1.00 0.55 H new ATOM 0 HD1 TYR A 10 -34.192 28.169 7.810 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -36.550 31.732 8.239 1.00 0.55 H new ATOM 0 HE1 TYR A 10 -32.540 29.069 9.419 1.00 0.39 H new ATOM 0 HE2 TYR A 10 -34.891 32.636 9.842 1.00 0.53 H new ATOM 0 HH TYR A 10 -31.958 31.847 10.129 1.00 0.47 H new ATOM 147 N ARG A 11 -35.970 31.535 4.802 1.00 0.63 N ATOM 148 CA ARG A 11 -35.385 32.830 4.315 1.00 0.67 C ATOM 149 C ARG A 11 -34.166 33.271 5.139 1.00 0.58 C ATOM 150 O ARG A 11 -33.156 33.683 4.592 1.00 0.60 O ATOM 151 CB ARG A 11 -36.520 33.850 4.468 1.00 0.78 C ATOM 152 CG ARG A 11 -37.362 33.881 3.188 1.00 0.92 C ATOM 153 CD ARG A 11 -38.603 32.993 3.355 1.00 0.98 C ATOM 154 NE ARG A 11 -39.665 33.885 3.915 1.00 1.16 N ATOM 155 CZ ARG A 11 -40.847 33.404 4.190 1.00 1.10 C ATOM 156 NH1 ARG A 11 -41.773 33.390 3.274 1.00 1.09 N ATOM 157 NH2 ARG A 11 -41.098 32.940 5.380 1.00 1.50 N ATOM 0 H ARG A 11 -36.985 31.544 4.906 1.00 0.63 H new ATOM 0 HA ARG A 11 -35.027 32.734 3.290 1.00 0.67 H new ATOM 0 HB2 ARG A 11 -37.146 33.587 5.320 1.00 0.78 H new ATOM 0 HB3 ARG A 11 -36.108 34.839 4.668 1.00 0.78 H new ATOM 0 HG2 ARG A 11 -37.664 34.905 2.966 1.00 0.92 H new ATOM 0 HG3 ARG A 11 -36.767 33.534 2.343 1.00 0.92 H new ATOM 0 HD2 ARG A 11 -38.912 32.568 2.400 1.00 0.98 H new ATOM 0 HD3 ARG A 11 -38.400 32.158 4.025 1.00 0.98 H new ATOM 0 HE ARG A 11 -39.465 34.871 4.082 1.00 1.16 H new ATOM 0 HH11 ARG A 11 -41.574 33.755 2.342 1.00 1.09 H new ATOM 0 HH12 ARG A 11 -42.697 33.014 3.488 1.00 1.09 H new ATOM 0 HH21 ARG A 11 -40.372 32.953 6.096 1.00 1.50 H new ATOM 0 HH22 ARG A 11 -42.021 32.564 5.596 1.00 1.50 H new ATOM 171 N GLY A 12 -34.260 33.217 6.440 1.00 0.53 N ATOM 172 CA GLY A 12 -33.120 33.668 7.299 1.00 0.48 C ATOM 173 C GLY A 12 -32.137 32.530 7.610 1.00 0.39 C ATOM 174 O GLY A 12 -31.439 32.579 8.607 1.00 0.38 O ATOM 0 H GLY A 12 -35.077 32.880 6.949 1.00 0.53 H new ATOM 0 HA2 GLY A 12 -32.589 34.477 6.798 1.00 0.48 H new ATOM 0 HA3 GLY A 12 -33.510 34.073 8.233 1.00 0.48 H new ATOM 178 N ARG A 13 -32.036 31.527 6.770 1.00 0.37 N ATOM 179 CA ARG A 13 -31.051 30.431 7.045 1.00 0.34 C ATOM 180 C ARG A 13 -29.622 30.921 6.732 1.00 0.41 C ATOM 181 O ARG A 13 -28.655 30.207 6.916 1.00 0.48 O ATOM 182 CB ARG A 13 -31.478 29.252 6.150 1.00 0.37 C ATOM 183 CG ARG A 13 -30.805 29.325 4.773 1.00 0.48 C ATOM 184 CD ARG A 13 -29.532 28.471 4.778 1.00 0.53 C ATOM 185 NE ARG A 13 -29.995 27.063 4.592 1.00 0.58 N ATOM 186 CZ ARG A 13 -29.534 26.345 3.605 1.00 0.72 C ATOM 187 NH1 ARG A 13 -28.250 26.219 3.437 1.00 0.87 N ATOM 188 NH2 ARG A 13 -30.357 25.744 2.793 1.00 0.78 N ATOM 0 H ARG A 13 -32.585 31.419 5.917 1.00 0.37 H new ATOM 0 HA ARG A 13 -31.042 30.124 8.091 1.00 0.34 H new ATOM 0 HB2 ARG A 13 -31.217 28.311 6.635 1.00 0.37 H new ATOM 0 HB3 ARG A 13 -32.561 29.259 6.029 1.00 0.37 H new ATOM 0 HG2 ARG A 13 -31.490 28.971 4.003 1.00 0.48 H new ATOM 0 HG3 ARG A 13 -30.560 30.359 4.531 1.00 0.48 H new ATOM 0 HD2 ARG A 13 -28.855 28.771 3.978 1.00 0.53 H new ATOM 0 HD3 ARG A 13 -28.987 28.584 5.715 1.00 0.53 H new ATOM 0 HE ARG A 13 -30.674 26.662 5.239 1.00 0.58 H new ATOM 0 HH11 ARG A 13 -27.604 26.681 4.077 1.00 0.87 H new ATOM 0 HH12 ARG A 13 -27.889 25.658 2.665 1.00 0.87 H new ATOM 0 HH21 ARG A 13 -31.364 25.834 2.928 1.00 0.78 H new ATOM 0 HH22 ARG A 13 -29.994 25.183 2.022 1.00 0.78 H new ATOM 202 N LYS A 14 -29.487 32.152 6.285 1.00 0.44 N ATOM 203 CA LYS A 14 -28.134 32.712 5.979 1.00 0.54 C ATOM 204 C LYS A 14 -27.319 32.794 7.269 1.00 0.52 C ATOM 205 O LYS A 14 -26.143 32.492 7.303 1.00 0.61 O ATOM 206 CB LYS A 14 -28.374 34.133 5.430 1.00 0.59 C ATOM 207 CG LYS A 14 -29.597 34.196 4.495 1.00 0.63 C ATOM 208 CD LYS A 14 -29.676 32.937 3.624 1.00 0.65 C ATOM 209 CE LYS A 14 -30.381 33.267 2.305 1.00 0.77 C ATOM 210 NZ LYS A 14 -31.800 32.854 2.510 1.00 0.76 N ATOM 0 H LYS A 14 -30.263 32.793 6.119 1.00 0.44 H new ATOM 0 HA LYS A 14 -27.591 32.093 5.265 1.00 0.54 H new ATOM 0 HB2 LYS A 14 -28.519 34.823 6.262 1.00 0.59 H new ATOM 0 HB3 LYS A 14 -27.488 34.467 4.890 1.00 0.59 H new ATOM 0 HG2 LYS A 14 -30.508 34.294 5.085 1.00 0.63 H new ATOM 0 HG3 LYS A 14 -29.531 35.080 3.861 1.00 0.63 H new ATOM 0 HD2 LYS A 14 -28.674 32.556 3.427 1.00 0.65 H new ATOM 0 HD3 LYS A 14 -30.218 32.152 4.151 1.00 0.65 H new ATOM 0 HE2 LYS A 14 -30.309 34.330 2.074 1.00 0.77 H new ATOM 0 HE3 LYS A 14 -29.930 32.729 1.471 1.00 0.77 H new ATOM 0 HZ1 LYS A 14 -32.343 33.034 1.641 1.00 0.76 H new ATOM 0 HZ2 LYS A 14 -31.837 31.840 2.738 1.00 0.76 H new ATOM 0 HZ3 LYS A 14 -32.211 33.400 3.294 1.00 0.76 H new HETATM 224 N SEP A 15 -27.959 33.210 8.327 1.00 0.44 N HETATM 225 CA SEP A 15 -27.263 33.332 9.644 1.00 0.46 C HETATM 226 CB SEP A 15 -27.787 34.640 10.248 1.00 0.51 C HETATM 227 OG SEP A 15 -27.366 34.739 11.613 1.00 0.63 O HETATM 228 C SEP A 15 -27.601 32.132 10.540 1.00 0.41 C HETATM 229 O SEP A 15 -26.757 31.300 10.813 1.00 0.56 O HETATM 230 P SEP A 15 -27.412 36.154 12.380 1.00 0.96 P HETATM 231 O1P SEP A 15 -26.151 36.876 12.095 1.00 1.39 O HETATM 232 O2P SEP A 15 -28.714 36.797 12.092 1.00 1.17 O HETATM 233 O3P SEP A 15 -27.399 35.712 13.928 1.00 1.09 O HETATM 0 HB3 SEP A 15 -27.413 35.491 9.679 1.00 0.51 H new HETATM 0 HB2 SEP A 15 -28.875 34.670 10.189 1.00 0.51 H new HETATM 0 HA SEP A 15 -26.178 33.343 9.542 1.00 0.46 H new HETATM 0 H SEP A 15 -28.619 33.929 8.030 1.00 0.44 H new ATOM 239 N GLY A 16 -28.825 32.033 11.003 1.00 0.33 N ATOM 240 CA GLY A 16 -29.209 30.890 11.879 1.00 0.35 C ATOM 241 C GLY A 16 -28.890 31.225 13.336 1.00 0.37 C ATOM 242 O GLY A 16 -29.108 32.334 13.791 1.00 0.50 O ATOM 0 H GLY A 16 -29.573 32.698 10.809 1.00 0.33 H new ATOM 0 HA2 GLY A 16 -30.272 30.677 11.770 1.00 0.35 H new ATOM 0 HA3 GLY A 16 -28.671 29.991 11.577 1.00 0.35 H new ATOM 246 N ASN A 17 -28.380 30.276 14.076 1.00 0.31 N ATOM 247 CA ASN A 17 -28.051 30.542 15.509 1.00 0.36 C ATOM 248 C ASN A 17 -26.560 30.874 15.668 1.00 0.47 C ATOM 249 O ASN A 17 -25.740 30.009 15.913 1.00 0.55 O ATOM 250 CB ASN A 17 -28.411 29.246 16.246 1.00 0.34 C ATOM 251 CG ASN A 17 -29.821 29.369 16.828 1.00 0.37 C ATOM 252 OD1 ASN A 17 -30.712 29.883 16.183 1.00 0.43 O ATOM 253 ND2 ASN A 17 -30.063 28.922 18.027 1.00 0.46 N ATOM 0 H ASN A 17 -28.177 29.330 13.752 1.00 0.31 H new ATOM 0 HA ASN A 17 -28.598 31.397 15.906 1.00 0.36 H new ATOM 0 HB2 ASN A 17 -28.360 28.399 15.562 1.00 0.34 H new ATOM 0 HB3 ASN A 17 -27.692 29.056 17.043 1.00 0.34 H new ATOM 0 HD21 ASN A 17 -31.000 29.004 18.422 1.00 0.46 H new ATOM 0 HD22 ASN A 17 -29.316 28.490 18.571 1.00 0.46 H new ATOM 260 N LYS A 18 -26.210 32.131 15.539 1.00 0.58 N ATOM 261 CA LYS A 18 -24.776 32.542 15.692 1.00 0.74 C ATOM 262 C LYS A 18 -24.381 32.509 17.179 1.00 0.73 C ATOM 263 O LYS A 18 -25.210 32.241 18.029 1.00 0.67 O ATOM 264 CB LYS A 18 -24.719 33.982 15.158 1.00 0.88 C ATOM 265 CG LYS A 18 -24.455 33.973 13.647 1.00 1.03 C ATOM 266 CD LYS A 18 -22.975 34.264 13.377 1.00 1.22 C ATOM 267 CE LYS A 18 -22.635 35.700 13.801 1.00 1.33 C ATOM 268 NZ LYS A 18 -22.816 36.531 12.573 1.00 1.54 N ATOM 0 H LYS A 18 -26.856 32.893 15.334 1.00 0.58 H new ATOM 0 HA LYS A 18 -24.093 31.881 15.159 1.00 0.74 H new ATOM 0 HB2 LYS A 18 -25.658 34.494 15.368 1.00 0.88 H new ATOM 0 HB3 LYS A 18 -23.932 34.537 15.669 1.00 0.88 H new ATOM 0 HG2 LYS A 18 -24.727 33.005 13.227 1.00 1.03 H new ATOM 0 HG3 LYS A 18 -25.078 34.720 13.155 1.00 1.03 H new ATOM 0 HD2 LYS A 18 -22.351 33.557 13.925 1.00 1.22 H new ATOM 0 HD3 LYS A 18 -22.757 34.128 12.318 1.00 1.22 H new ATOM 0 HE2 LYS A 18 -23.290 36.038 14.604 1.00 1.33 H new ATOM 0 HE3 LYS A 18 -21.613 35.768 14.174 1.00 1.33 H new ATOM 0 HZ1 LYS A 18 -22.487 37.500 12.758 1.00 1.54 H new ATOM 0 HZ2 LYS A 18 -22.264 36.122 11.792 1.00 1.54 H new ATOM 0 HZ3 LYS A 18 -23.823 36.551 12.312 1.00 1.54 H new ATOM 282 N PRO A 19 -23.127 32.800 17.453 1.00 0.84 N ATOM 283 CA PRO A 19 -22.709 32.798 18.882 1.00 0.88 C ATOM 284 C PRO A 19 -23.492 33.851 19.714 1.00 0.84 C ATOM 285 O PRO A 19 -23.643 33.680 20.909 1.00 0.88 O ATOM 286 CB PRO A 19 -21.196 33.037 18.836 1.00 1.06 C ATOM 287 CG PRO A 19 -20.935 33.680 17.520 1.00 1.11 C ATOM 288 CD PRO A 19 -21.993 33.166 16.581 1.00 1.02 C ATOM 0 HA PRO A 19 -22.936 31.862 19.391 1.00 0.88 H new ATOM 0 HB2 PRO A 19 -20.875 33.678 19.657 1.00 1.06 H new ATOM 0 HB3 PRO A 19 -20.648 32.100 18.931 1.00 1.06 H new ATOM 0 HG2 PRO A 19 -20.982 34.766 17.602 1.00 1.11 H new ATOM 0 HG3 PRO A 19 -19.938 33.431 17.156 1.00 1.11 H new ATOM 0 HD2 PRO A 19 -22.281 33.927 15.856 1.00 1.02 H new ATOM 0 HD3 PRO A 19 -21.635 32.306 16.015 1.00 1.02 H new ATOM 296 N PRO A 20 -24.019 34.869 19.053 1.00 0.82 N ATOM 297 CA PRO A 20 -24.845 35.863 19.803 1.00 0.86 C ATOM 298 C PRO A 20 -26.232 35.964 19.158 1.00 0.82 C ATOM 299 O PRO A 20 -26.388 35.744 17.970 1.00 0.76 O ATOM 300 CB PRO A 20 -24.097 37.180 19.654 1.00 1.01 C ATOM 301 CG PRO A 20 -23.329 37.021 18.398 1.00 1.04 C ATOM 302 CD PRO A 20 -22.954 35.572 18.320 1.00 0.96 C ATOM 0 HA PRO A 20 -24.988 35.590 20.849 1.00 0.86 H new ATOM 0 HB2 PRO A 20 -24.784 38.024 19.597 1.00 1.01 H new ATOM 0 HB3 PRO A 20 -23.438 37.362 20.503 1.00 1.01 H new ATOM 0 HG2 PRO A 20 -23.927 37.316 17.536 1.00 1.04 H new ATOM 0 HG3 PRO A 20 -22.441 37.654 18.401 1.00 1.04 H new ATOM 0 HD2 PRO A 20 -22.896 35.233 17.286 1.00 0.96 H new ATOM 0 HD3 PRO A 20 -21.978 35.391 18.770 1.00 0.96 H new HETATM 310 N SEP A 21 -27.233 36.301 19.930 1.00 0.93 N HETATM 311 CA SEP A 21 -28.625 36.425 19.377 1.00 0.97 C HETATM 312 CB SEP A 21 -28.602 37.697 18.523 1.00 1.10 C HETATM 313 OG SEP A 21 -29.799 38.449 18.757 1.00 1.28 O HETATM 314 C SEP A 21 -28.990 35.197 18.521 1.00 0.81 C HETATM 315 O SEP A 21 -29.520 35.322 17.432 1.00 0.79 O HETATM 316 P SEP A 21 -30.988 38.457 17.671 1.00 1.11 P HETATM 317 O1P SEP A 21 -30.429 38.895 16.374 1.00 1.53 O HETATM 318 O2P SEP A 21 -31.712 37.170 17.766 1.00 1.30 O HETATM 319 O3P SEP A 21 -31.957 39.618 18.219 1.00 1.69 O HETATM 0 HB3 SEP A 21 -27.727 38.299 18.770 1.00 1.10 H new HETATM 0 HB2 SEP A 21 -28.523 37.438 17.467 1.00 1.10 H new HETATM 0 HA SEP A 21 -29.373 36.477 20.168 1.00 0.97 H new ATOM 325 N LYS A 22 -28.710 34.011 19.009 1.00 0.73 N ATOM 326 CA LYS A 22 -29.038 32.774 18.228 1.00 0.63 C ATOM 327 C LYS A 22 -30.548 32.482 18.296 1.00 0.67 C ATOM 328 O LYS A 22 -30.991 31.559 18.953 1.00 0.74 O ATOM 329 CB LYS A 22 -28.213 31.645 18.875 1.00 0.67 C ATOM 330 CG LYS A 22 -28.527 31.525 20.373 1.00 0.79 C ATOM 331 CD LYS A 22 -27.252 31.785 21.188 1.00 0.86 C ATOM 332 CE LYS A 22 -26.789 30.487 21.863 1.00 0.91 C ATOM 333 NZ LYS A 22 -25.912 29.813 20.860 1.00 0.83 N ATOM 0 H LYS A 22 -28.269 33.846 19.914 1.00 0.73 H new ATOM 0 HA LYS A 22 -28.795 32.879 17.171 1.00 0.63 H new ATOM 0 HB2 LYS A 22 -28.430 30.700 18.377 1.00 0.67 H new ATOM 0 HB3 LYS A 22 -27.150 31.841 18.737 1.00 0.67 H new ATOM 0 HG2 LYS A 22 -29.301 32.240 20.651 1.00 0.79 H new ATOM 0 HG3 LYS A 22 -28.917 30.531 20.595 1.00 0.79 H new ATOM 0 HD2 LYS A 22 -26.466 32.167 20.537 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -27.441 32.549 21.942 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -26.245 30.695 22.784 1.00 0.91 H new ATOM 0 HE3 LYS A 22 -27.638 29.857 22.129 1.00 0.91 H new ATOM 0 HZ1 LYS A 22 -25.400 29.031 21.316 1.00 0.83 H new ATOM 0 HZ2 LYS A 22 -26.495 29.439 20.084 1.00 0.83 H new ATOM 0 HZ3 LYS A 22 -25.229 30.499 20.480 1.00 0.83 H new ATOM 347 N THR A 23 -31.337 33.282 17.623 1.00 0.69 N ATOM 348 CA THR A 23 -32.822 33.082 17.641 1.00 0.77 C ATOM 349 C THR A 23 -33.393 32.917 16.218 1.00 0.69 C ATOM 350 O THR A 23 -34.572 32.670 16.050 1.00 0.76 O ATOM 351 CB THR A 23 -33.372 34.357 18.294 1.00 0.92 C ATOM 352 OG1 THR A 23 -32.908 34.440 19.634 1.00 1.00 O ATOM 353 CG2 THR A 23 -34.899 34.328 18.291 1.00 1.09 C ATOM 0 H THR A 23 -31.016 34.069 17.059 1.00 0.69 H new ATOM 0 HA THR A 23 -33.099 32.176 18.179 1.00 0.77 H new ATOM 0 HB THR A 23 -33.027 35.223 17.729 1.00 0.92 H new ATOM 0 HG1 THR A 23 -33.257 35.255 20.051 1.00 1.00 H new ATOM 0 HG21 THR A 23 -35.281 35.237 18.756 1.00 1.09 H new ATOM 0 HG22 THR A 23 -35.260 34.267 17.264 1.00 1.09 H new ATOM 0 HG23 THR A 23 -35.248 33.460 18.850 1.00 1.09 H new ATOM 361 N CYS A 24 -32.581 33.050 15.195 1.00 0.60 N ATOM 362 CA CYS A 24 -33.106 32.901 13.797 1.00 0.56 C ATOM 363 C CYS A 24 -33.453 31.434 13.507 1.00 0.51 C ATOM 364 O CYS A 24 -34.583 31.107 13.198 1.00 0.60 O ATOM 365 CB CYS A 24 -31.975 33.378 12.882 1.00 0.52 C ATOM 366 SG CYS A 24 -31.674 35.142 13.154 1.00 0.67 S ATOM 0 H CYS A 24 -31.584 33.254 15.265 1.00 0.60 H new ATOM 0 HA CYS A 24 -34.018 33.477 13.644 1.00 0.56 H new ATOM 0 HB2 CYS A 24 -31.067 32.809 13.083 1.00 0.52 H new ATOM 0 HB3 CYS A 24 -32.238 33.201 11.839 1.00 0.52 H new ATOM 0 HG CYS A 24 -30.524 35.470 12.645 1.00 0.67 H new ATOM 372 N LEU A 25 -32.490 30.552 13.611 1.00 0.43 N ATOM 373 CA LEU A 25 -32.759 29.102 13.349 1.00 0.44 C ATOM 374 C LEU A 25 -33.508 28.489 14.530 1.00 0.55 C ATOM 375 O LEU A 25 -34.548 27.883 14.373 1.00 0.62 O ATOM 376 CB LEU A 25 -31.377 28.450 13.228 1.00 0.40 C ATOM 377 CG LEU A 25 -31.036 28.214 11.757 1.00 0.38 C ATOM 378 CD1 LEU A 25 -29.615 27.657 11.646 1.00 0.43 C ATOM 379 CD2 LEU A 25 -32.020 27.208 11.163 1.00 0.48 C ATOM 0 H LEU A 25 -31.527 30.773 13.866 1.00 0.43 H new ATOM 0 HA LEU A 25 -33.366 28.957 12.455 1.00 0.44 H new ATOM 0 HB2 LEU A 25 -30.623 29.090 13.686 1.00 0.40 H new ATOM 0 HB3 LEU A 25 -31.364 27.504 13.769 1.00 0.40 H new ATOM 0 HG LEU A 25 -31.102 29.156 11.213 1.00 0.38 H new ATOM 0 HD11 LEU A 25 -29.371 27.488 10.597 1.00 0.43 H new ATOM 0 HD12 LEU A 25 -28.910 28.371 12.072 1.00 0.43 H new ATOM 0 HD13 LEU A 25 -29.550 26.714 12.190 1.00 0.43 H new ATOM 0 HD21 LEU A 25 -31.778 27.039 10.114 1.00 0.48 H new ATOM 0 HD22 LEU A 25 -31.951 26.266 11.708 1.00 0.48 H new ATOM 0 HD23 LEU A 25 -33.034 27.600 11.243 1.00 0.48 H new ATOM 391 N LYS A 26 -32.949 28.655 15.703 1.00 0.61 N ATOM 392 CA LYS A 26 -33.537 28.115 16.977 1.00 0.76 C ATOM 393 C LYS A 26 -34.191 26.727 16.799 1.00 0.82 C ATOM 394 O LYS A 26 -35.179 26.419 17.444 1.00 0.95 O ATOM 395 CB LYS A 26 -34.561 29.172 17.428 1.00 0.84 C ATOM 396 CG LYS A 26 -35.811 29.127 16.540 1.00 0.86 C ATOM 397 CD LYS A 26 -37.071 29.134 17.414 1.00 1.03 C ATOM 398 CE LYS A 26 -38.049 28.063 16.915 1.00 1.05 C ATOM 399 NZ LYS A 26 -37.668 26.816 17.641 1.00 1.10 N ATOM 0 H LYS A 26 -32.074 29.162 15.838 1.00 0.61 H new ATOM 0 HA LYS A 26 -32.760 27.951 17.723 1.00 0.76 H new ATOM 0 HB2 LYS A 26 -34.840 28.996 18.467 1.00 0.84 H new ATOM 0 HB3 LYS A 26 -34.112 30.164 17.383 1.00 0.84 H new ATOM 0 HG2 LYS A 26 -35.820 29.984 15.866 1.00 0.86 H new ATOM 0 HG3 LYS A 26 -35.794 28.232 15.918 1.00 0.86 H new ATOM 0 HD2 LYS A 26 -36.806 28.943 18.454 1.00 1.03 H new ATOM 0 HD3 LYS A 26 -37.543 30.116 17.381 1.00 1.03 H new ATOM 0 HE2 LYS A 26 -39.081 28.343 17.127 1.00 1.05 H new ATOM 0 HE3 LYS A 26 -37.970 27.930 15.836 1.00 1.05 H new ATOM 0 HZ1 LYS A 26 -37.920 25.988 17.064 1.00 1.10 H new ATOM 0 HZ2 LYS A 26 -36.643 26.816 17.817 1.00 1.10 H new ATOM 0 HZ3 LYS A 26 -38.175 26.773 18.548 1.00 1.10 H new ATOM 413 N GLU A 27 -33.647 25.887 15.952 1.00 0.77 N ATOM 414 CA GLU A 27 -34.241 24.526 15.753 1.00 0.86 C ATOM 415 C GLU A 27 -33.132 23.476 15.589 1.00 0.92 C ATOM 416 O GLU A 27 -32.996 22.579 16.400 1.00 1.06 O ATOM 417 CB GLU A 27 -35.072 24.635 14.471 1.00 0.79 C ATOM 418 CG GLU A 27 -36.413 25.325 14.770 1.00 0.81 C ATOM 419 CD GLU A 27 -37.432 24.300 15.278 1.00 0.97 C ATOM 420 OE1 GLU A 27 -37.660 23.320 14.587 1.00 1.07 O ATOM 421 OE2 GLU A 27 -37.976 24.521 16.349 1.00 1.08 O ATOM 0 H GLU A 27 -32.819 26.084 15.390 1.00 0.77 H new ATOM 0 HA GLU A 27 -34.846 24.215 16.605 1.00 0.86 H new ATOM 0 HB2 GLU A 27 -34.522 25.201 13.719 1.00 0.79 H new ATOM 0 HB3 GLU A 27 -35.249 23.642 14.057 1.00 0.79 H new ATOM 0 HG2 GLU A 27 -36.270 26.107 15.516 1.00 0.81 H new ATOM 0 HG3 GLU A 27 -36.791 25.809 13.869 1.00 0.81 H new ATOM 428 N GLU A 28 -32.343 23.578 14.547 1.00 0.88 N ATOM 429 CA GLU A 28 -31.245 22.581 14.327 1.00 1.00 C ATOM 430 C GLU A 28 -29.985 22.983 15.106 1.00 1.04 C ATOM 431 O GLU A 28 -29.378 22.170 15.776 1.00 1.24 O ATOM 432 CB GLU A 28 -30.967 22.608 12.820 1.00 1.00 C ATOM 433 CG GLU A 28 -32.191 22.085 12.054 1.00 0.95 C ATOM 434 CD GLU A 28 -33.035 23.261 11.555 1.00 1.01 C ATOM 435 OE1 GLU A 28 -32.469 24.164 10.964 1.00 1.07 O ATOM 436 OE2 GLU A 28 -34.233 23.237 11.773 1.00 1.21 O ATOM 0 H GLU A 28 -32.411 24.308 13.838 1.00 0.88 H new ATOM 0 HA GLU A 28 -31.529 21.587 14.673 1.00 1.00 H new ATOM 0 HB2 GLU A 28 -30.735 23.625 12.502 1.00 1.00 H new ATOM 0 HB3 GLU A 28 -30.095 21.996 12.591 1.00 1.00 H new ATOM 0 HG2 GLU A 28 -31.869 21.473 11.211 1.00 0.95 H new ATOM 0 HG3 GLU A 28 -32.790 21.445 12.702 1.00 0.95 H new ATOM 443 N MET A 29 -29.589 24.228 15.019 1.00 0.91 N ATOM 444 CA MET A 29 -28.367 24.685 15.751 1.00 0.96 C ATOM 445 C MET A 29 -28.759 25.455 17.017 1.00 0.82 C ATOM 446 O MET A 29 -29.766 26.138 17.051 1.00 0.76 O ATOM 447 CB MET A 29 -27.633 25.603 14.767 1.00 1.02 C ATOM 448 CG MET A 29 -26.905 24.758 13.719 1.00 1.35 C ATOM 449 SD MET A 29 -25.471 23.953 14.479 1.00 1.85 S ATOM 450 CE MET A 29 -26.089 22.254 14.395 1.00 2.55 C ATOM 0 H MET A 29 -30.059 24.949 14.472 1.00 0.91 H new ATOM 0 HA MET A 29 -27.744 23.850 16.071 1.00 0.96 H new ATOM 0 HB2 MET A 29 -28.343 26.272 14.280 1.00 1.02 H new ATOM 0 HB3 MET A 29 -26.920 26.230 15.302 1.00 1.02 H new ATOM 0 HG2 MET A 29 -27.581 24.008 13.308 1.00 1.35 H new ATOM 0 HG3 MET A 29 -26.584 25.387 12.889 1.00 1.35 H new ATOM 0 HE1 MET A 29 -25.637 21.663 15.192 1.00 2.55 H new ATOM 0 HE2 MET A 29 -27.173 22.255 14.513 1.00 2.55 H new ATOM 0 HE3 MET A 29 -25.830 21.820 13.429 1.00 2.55 H new ATOM 460 N ALA A 30 -27.969 25.348 18.057 1.00 0.92 N ATOM 461 CA ALA A 30 -28.288 26.071 19.326 1.00 0.85 C ATOM 462 C ALA A 30 -27.269 27.196 19.569 1.00 0.81 C ATOM 463 O ALA A 30 -27.641 28.348 19.403 1.00 0.73 O ATOM 464 CB ALA A 30 -28.204 25.005 20.422 1.00 1.08 C ATOM 465 OXT ALA A 30 -26.137 26.894 19.912 1.00 0.98 O ATOM 0 H ALA A 30 -27.116 24.790 18.081 1.00 0.92 H new ATOM 0 HA ALA A 30 -29.270 26.543 19.300 1.00 0.85 H new ATOM 0 HB1 ALA A 30 -28.426 25.458 21.388 1.00 1.08 H new ATOM 0 HB2 ALA A 30 -28.926 24.215 20.217 1.00 1.08 H new ATOM 0 HB3 ALA A 30 -27.200 24.582 20.442 1.00 1.08 H new TER 471 ALA A 30