USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=11 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 Set 1.1: A 18 LYS NZ :NH3+ -175:sc= 2.21 (180deg=2.05) USER MOD Set 1.2: A 24 CYS SG : rot -80:sc= -1.22 USER MOD Set 2.1: A 8 SER OG : rot -150:sc= 0 USER MOD Set 2.2: A 10 TYR OH : rot 71:sc= -0.936 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 167:sc= 0.231 USER MOD Single : A 4 SER OG : rot -167:sc= 1.09 USER MOD Single : A 6 CYS SG : rot 5:sc= 0.00802 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.89 K(o=-0.89,f=-6!) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 1.26 (180deg=1.1) USER MOD Single : A 23 THR OG1 : rot 141:sc= 0.0444 USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 2.15 (180deg=1.64) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -46.067 33.201 10.066 1.00 2.26 N ATOM 2 CA MET A 1 -45.006 32.147 10.025 1.00 1.89 C ATOM 3 C MET A 1 -44.913 31.431 11.380 1.00 1.39 C ATOM 4 O MET A 1 -45.368 31.938 12.389 1.00 1.42 O ATOM 5 CB MET A 1 -43.703 32.898 9.722 1.00 2.05 C ATOM 6 CG MET A 1 -42.879 32.108 8.702 1.00 2.33 C ATOM 7 SD MET A 1 -43.706 32.152 7.092 1.00 2.81 S ATOM 8 CE MET A 1 -42.452 31.232 6.169 1.00 3.50 C ATOM 0 H1 MET A 1 -46.119 33.677 9.143 1.00 2.26 H new ATOM 0 H2 MET A 1 -46.985 32.762 10.281 1.00 2.26 H new ATOM 0 H3 MET A 1 -45.836 33.898 10.803 1.00 2.26 H new ATOM 0 HA MET A 1 -45.217 31.383 9.277 1.00 1.89 H new ATOM 0 HB2 MET A 1 -43.926 33.891 9.333 1.00 2.05 H new ATOM 0 HB3 MET A 1 -43.130 33.036 10.639 1.00 2.05 H new ATOM 0 HG2 MET A 1 -41.878 32.532 8.620 1.00 2.33 H new ATOM 0 HG3 MET A 1 -42.762 31.077 9.034 1.00 2.33 H new ATOM 0 HE1 MET A 1 -42.762 31.138 5.128 1.00 3.50 H new ATOM 0 HE2 MET A 1 -41.502 31.763 6.218 1.00 3.50 H new ATOM 0 HE3 MET A 1 -42.335 30.239 6.604 1.00 3.50 H new ATOM 20 N ILE A 2 -44.326 30.260 11.409 1.00 1.13 N ATOM 21 CA ILE A 2 -44.199 29.511 12.698 1.00 0.75 C ATOM 22 C ILE A 2 -42.728 29.457 13.134 1.00 0.53 C ATOM 23 O ILE A 2 -41.883 28.944 12.425 1.00 0.57 O ATOM 24 CB ILE A 2 -44.733 28.102 12.396 1.00 0.99 C ATOM 25 CG1 ILE A 2 -46.254 28.156 12.190 1.00 1.12 C ATOM 26 CG2 ILE A 2 -44.409 27.157 13.562 1.00 1.13 C ATOM 27 CD1 ILE A 2 -46.935 28.710 13.446 1.00 1.11 C ATOM 0 H ILE A 2 -43.929 29.790 10.595 1.00 1.13 H new ATOM 0 HA ILE A 2 -44.751 29.985 13.510 1.00 0.75 H new ATOM 0 HB ILE A 2 -44.256 27.730 11.489 1.00 0.99 H new ATOM 0 HG12 ILE A 2 -46.491 28.784 11.331 1.00 1.12 H new ATOM 0 HG13 ILE A 2 -46.635 27.159 11.970 1.00 1.12 H new ATOM 0 HG21 ILE A 2 -44.791 26.161 13.340 1.00 1.13 H new ATOM 0 HG22 ILE A 2 -43.329 27.109 13.702 1.00 1.13 H new ATOM 0 HG23 ILE A 2 -44.877 27.530 14.473 1.00 1.13 H new ATOM 0 HD11 ILE A 2 -48.013 28.744 13.290 1.00 1.11 H new ATOM 0 HD12 ILE A 2 -46.712 28.065 14.296 1.00 1.11 H new ATOM 0 HD13 ILE A 2 -46.565 29.715 13.647 1.00 1.11 H new ATOM 39 N SER A 3 -42.425 29.989 14.297 1.00 0.43 N ATOM 40 CA SER A 3 -41.011 29.984 14.806 1.00 0.37 C ATOM 41 C SER A 3 -40.064 30.674 13.807 1.00 0.35 C ATOM 42 O SER A 3 -40.472 31.533 13.045 1.00 0.42 O ATOM 43 CB SER A 3 -40.647 28.505 14.976 1.00 0.46 C ATOM 44 OG SER A 3 -39.557 28.399 15.883 1.00 0.67 O ATOM 0 H SER A 3 -43.101 30.430 14.921 1.00 0.43 H new ATOM 0 HA SER A 3 -40.917 30.533 15.743 1.00 0.37 H new ATOM 0 HB2 SER A 3 -41.505 27.947 15.351 1.00 0.46 H new ATOM 0 HB3 SER A 3 -40.380 28.070 14.013 1.00 0.46 H new ATOM 0 HG SER A 3 -39.456 27.466 16.165 1.00 0.67 H new ATOM 50 N SER A 4 -38.802 30.312 13.812 1.00 0.38 N ATOM 51 CA SER A 4 -37.827 30.948 12.871 1.00 0.42 C ATOM 52 C SER A 4 -37.419 29.953 11.766 1.00 0.44 C ATOM 53 O SER A 4 -38.262 29.422 11.067 1.00 0.50 O ATOM 54 CB SER A 4 -36.634 31.339 13.749 1.00 0.41 C ATOM 55 OG SER A 4 -37.049 32.280 14.731 1.00 0.45 O ATOM 0 H SER A 4 -38.406 29.602 14.428 1.00 0.38 H new ATOM 0 HA SER A 4 -38.243 31.814 12.356 1.00 0.42 H new ATOM 0 HB2 SER A 4 -36.220 30.454 14.232 1.00 0.41 H new ATOM 0 HB3 SER A 4 -35.842 31.766 13.134 1.00 0.41 H new ATOM 0 HG SER A 4 -36.261 32.678 15.157 1.00 0.45 H new ATOM 61 N VAL A 5 -36.141 29.699 11.599 1.00 0.45 N ATOM 62 CA VAL A 5 -35.686 28.746 10.541 1.00 0.49 C ATOM 63 C VAL A 5 -34.959 27.549 11.176 1.00 0.49 C ATOM 64 O VAL A 5 -34.817 27.464 12.383 1.00 0.52 O ATOM 65 CB VAL A 5 -34.738 29.573 9.654 1.00 0.52 C ATOM 66 CG1 VAL A 5 -33.338 29.625 10.276 1.00 0.52 C ATOM 67 CG2 VAL A 5 -34.648 28.942 8.261 1.00 0.64 C ATOM 0 H VAL A 5 -35.392 30.114 12.154 1.00 0.45 H new ATOM 0 HA VAL A 5 -36.513 28.328 9.967 1.00 0.49 H new ATOM 0 HB VAL A 5 -35.132 30.586 9.574 1.00 0.52 H new ATOM 0 HG11 VAL A 5 -32.678 30.213 9.638 1.00 0.52 H new ATOM 0 HG12 VAL A 5 -33.395 30.086 11.262 1.00 0.52 H new ATOM 0 HG13 VAL A 5 -32.944 28.613 10.371 1.00 0.52 H new ATOM 0 HG21 VAL A 5 -33.976 29.531 7.637 1.00 0.64 H new ATOM 0 HG22 VAL A 5 -34.266 27.925 8.346 1.00 0.64 H new ATOM 0 HG23 VAL A 5 -35.639 28.920 7.807 1.00 0.64 H new ATOM 77 N CYS A 6 -34.500 26.631 10.369 1.00 0.52 N ATOM 78 CA CYS A 6 -33.779 25.433 10.912 1.00 0.58 C ATOM 79 C CYS A 6 -32.494 25.160 10.113 1.00 0.54 C ATOM 80 O CYS A 6 -31.400 25.333 10.615 1.00 0.54 O ATOM 81 CB CYS A 6 -34.763 24.269 10.761 1.00 0.71 C ATOM 82 SG CYS A 6 -36.081 24.424 11.993 1.00 0.84 S ATOM 0 H CYS A 6 -34.591 26.655 9.353 1.00 0.52 H new ATOM 0 HA CYS A 6 -33.475 25.580 11.948 1.00 0.58 H new ATOM 0 HB2 CYS A 6 -35.188 24.267 9.757 1.00 0.71 H new ATOM 0 HB3 CYS A 6 -34.242 23.320 10.889 1.00 0.71 H new ATOM 0 HG CYS A 6 -35.942 25.544 12.638 1.00 0.84 H new ATOM 88 N VAL A 7 -32.617 24.726 8.880 1.00 0.58 N ATOM 89 CA VAL A 7 -31.399 24.430 8.055 1.00 0.58 C ATOM 90 C VAL A 7 -30.447 25.632 8.015 1.00 0.48 C ATOM 91 O VAL A 7 -30.860 26.772 7.893 1.00 0.44 O ATOM 92 CB VAL A 7 -31.916 24.102 6.648 1.00 0.70 C ATOM 93 CG1 VAL A 7 -32.749 25.269 6.102 1.00 0.76 C ATOM 94 CG2 VAL A 7 -30.730 23.850 5.711 1.00 0.68 C ATOM 0 H VAL A 7 -33.507 24.564 8.409 1.00 0.58 H new ATOM 0 HA VAL A 7 -30.830 23.603 8.479 1.00 0.58 H new ATOM 0 HB VAL A 7 -32.541 23.211 6.703 1.00 0.70 H new ATOM 0 HG11 VAL A 7 -33.109 25.023 5.103 1.00 0.76 H new ATOM 0 HG12 VAL A 7 -33.599 25.449 6.760 1.00 0.76 H new ATOM 0 HG13 VAL A 7 -32.131 26.166 6.054 1.00 0.76 H new ATOM 0 HG21 VAL A 7 -31.099 23.617 4.712 1.00 0.68 H new ATOM 0 HG22 VAL A 7 -30.104 24.741 5.668 1.00 0.68 H new ATOM 0 HG23 VAL A 7 -30.142 23.012 6.085 1.00 0.68 H new ATOM 104 N SER A 8 -29.171 25.372 8.112 1.00 0.54 N ATOM 105 CA SER A 8 -28.161 26.477 8.077 1.00 0.57 C ATOM 106 C SER A 8 -26.806 25.963 7.555 1.00 0.67 C ATOM 107 O SER A 8 -25.759 26.469 7.917 1.00 0.78 O ATOM 108 CB SER A 8 -28.038 26.950 9.527 1.00 0.67 C ATOM 109 OG SER A 8 -27.597 28.303 9.542 1.00 0.78 O ATOM 0 H SER A 8 -28.779 24.436 8.215 1.00 0.54 H new ATOM 0 HA SER A 8 -28.463 27.283 7.409 1.00 0.57 H new ATOM 0 HB2 SER A 8 -28.999 26.863 10.033 1.00 0.67 H new ATOM 0 HB3 SER A 8 -27.334 26.319 10.069 1.00 0.67 H new ATOM 0 HG SER A 8 -27.076 28.468 10.355 1.00 0.78 H new ATOM 115 N SER A 9 -26.820 24.966 6.699 1.00 0.70 N ATOM 116 CA SER A 9 -25.534 24.425 6.148 1.00 0.83 C ATOM 117 C SER A 9 -25.004 25.324 5.020 1.00 0.73 C ATOM 118 O SER A 9 -23.837 25.277 4.678 1.00 0.78 O ATOM 119 CB SER A 9 -25.880 23.037 5.606 1.00 1.03 C ATOM 120 OG SER A 9 -24.686 22.273 5.479 1.00 1.35 O ATOM 0 H SER A 9 -27.664 24.505 6.359 1.00 0.70 H new ATOM 0 HA SER A 9 -24.755 24.385 6.909 1.00 0.83 H new ATOM 0 HB2 SER A 9 -26.577 22.535 6.277 1.00 1.03 H new ATOM 0 HB3 SER A 9 -26.375 23.124 4.639 1.00 1.03 H new ATOM 0 HG SER A 9 -24.903 21.382 5.133 1.00 1.35 H new ATOM 126 N TYR A 10 -25.859 26.131 4.445 1.00 0.64 N ATOM 127 CA TYR A 10 -25.440 27.046 3.331 1.00 0.58 C ATOM 128 C TYR A 10 -24.349 28.043 3.774 1.00 0.47 C ATOM 129 O TYR A 10 -23.849 27.994 4.881 1.00 0.49 O ATOM 130 CB TYR A 10 -26.721 27.793 2.917 1.00 0.56 C ATOM 131 CG TYR A 10 -27.334 28.577 4.074 1.00 0.40 C ATOM 132 CD1 TYR A 10 -26.762 28.565 5.359 1.00 0.35 C ATOM 133 CD2 TYR A 10 -28.497 29.319 3.844 1.00 0.44 C ATOM 134 CE1 TYR A 10 -27.354 29.289 6.396 1.00 0.27 C ATOM 135 CE2 TYR A 10 -29.087 30.042 4.884 1.00 0.41 C ATOM 136 CZ TYR A 10 -28.517 30.027 6.159 1.00 0.29 C ATOM 137 OH TYR A 10 -29.100 30.742 7.184 1.00 0.37 O ATOM 0 H TYR A 10 -26.844 26.198 4.701 1.00 0.64 H new ATOM 0 HA TYR A 10 -25.003 26.481 2.508 1.00 0.58 H new ATOM 0 HB2 TYR A 10 -26.492 28.476 2.099 1.00 0.56 H new ATOM 0 HB3 TYR A 10 -27.451 27.077 2.539 1.00 0.56 H new ATOM 0 HD1 TYR A 10 -25.864 27.995 5.544 1.00 0.35 H new ATOM 0 HD2 TYR A 10 -28.940 29.333 2.859 1.00 0.44 H new ATOM 0 HE1 TYR A 10 -26.913 29.279 7.382 1.00 0.27 H new ATOM 0 HE2 TYR A 10 -29.985 30.613 4.702 1.00 0.41 H new ATOM 0 HH TYR A 10 -28.538 31.514 7.405 1.00 0.37 H new ATOM 147 N ARG A 11 -23.981 28.947 2.900 1.00 0.45 N ATOM 148 CA ARG A 11 -22.928 29.957 3.242 1.00 0.41 C ATOM 149 C ARG A 11 -23.533 31.145 4.006 1.00 0.37 C ATOM 150 O ARG A 11 -22.839 31.849 4.716 1.00 0.44 O ATOM 151 CB ARG A 11 -22.369 30.423 1.895 1.00 0.47 C ATOM 152 CG ARG A 11 -21.315 29.427 1.402 1.00 0.57 C ATOM 153 CD ARG A 11 -19.922 30.057 1.510 1.00 0.63 C ATOM 154 NE ARG A 11 -19.641 30.614 0.153 1.00 0.68 N ATOM 155 CZ ARG A 11 -19.986 31.836 -0.138 1.00 1.23 C ATOM 156 NH1 ARG A 11 -19.215 32.827 0.204 1.00 1.99 N ATOM 157 NH2 ARG A 11 -21.099 32.061 -0.773 1.00 2.08 N ATOM 0 H ARG A 11 -24.366 29.030 1.959 1.00 0.45 H new ATOM 0 HA ARG A 11 -22.158 29.532 3.885 1.00 0.41 H new ATOM 0 HB2 ARG A 11 -23.174 30.506 1.165 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -21.927 31.414 1.997 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -21.359 28.513 1.994 1.00 0.57 H new ATOM 0 HG3 ARG A 11 -21.520 29.147 0.369 1.00 0.57 H new ATOM 0 HD2 ARG A 11 -19.901 30.839 2.269 1.00 0.63 H new ATOM 0 HD3 ARG A 11 -19.175 29.316 1.794 1.00 0.63 H new ATOM 0 HE ARG A 11 -19.178 30.036 -0.548 1.00 0.68 H new ATOM 0 HH11 ARG A 11 -18.342 32.646 0.699 1.00 1.99 H new ATOM 0 HH12 ARG A 11 -19.484 33.784 -0.023 1.00 1.99 H new ATOM 0 HH21 ARG A 11 -21.699 31.281 -1.042 1.00 2.08 H new ATOM 0 HH22 ARG A 11 -21.371 33.017 -1.002 1.00 2.08 H new ATOM 171 N GLY A 12 -24.817 31.375 3.868 1.00 0.33 N ATOM 172 CA GLY A 12 -25.466 32.519 4.581 1.00 0.36 C ATOM 173 C GLY A 12 -25.789 32.130 6.024 1.00 0.32 C ATOM 174 O GLY A 12 -26.906 32.282 6.473 1.00 0.34 O ATOM 0 H GLY A 12 -25.445 30.817 3.290 1.00 0.33 H new ATOM 0 HA2 GLY A 12 -24.805 33.385 4.570 1.00 0.36 H new ATOM 0 HA3 GLY A 12 -26.380 32.809 4.062 1.00 0.36 H new ATOM 178 N ARG A 13 -24.813 31.650 6.757 1.00 0.32 N ATOM 179 CA ARG A 13 -25.047 31.256 8.183 1.00 0.33 C ATOM 180 C ARG A 13 -25.569 32.443 9.011 1.00 0.39 C ATOM 181 O ARG A 13 -26.051 32.266 10.115 1.00 0.41 O ATOM 182 CB ARG A 13 -23.686 30.789 8.695 1.00 0.44 C ATOM 183 CG ARG A 13 -23.446 29.354 8.231 1.00 0.47 C ATOM 184 CD ARG A 13 -22.292 29.326 7.230 1.00 0.53 C ATOM 185 NE ARG A 13 -21.516 28.108 7.589 1.00 0.71 N ATOM 186 CZ ARG A 13 -21.753 26.979 6.983 1.00 0.83 C ATOM 187 NH1 ARG A 13 -22.796 26.271 7.310 1.00 0.86 N ATOM 188 NH2 ARG A 13 -20.948 26.561 6.050 1.00 1.14 N ATOM 0 H ARG A 13 -23.858 31.513 6.426 1.00 0.32 H new ATOM 0 HA ARG A 13 -25.804 30.477 8.267 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -22.898 31.443 8.320 1.00 0.44 H new ATOM 0 HB3 ARG A 13 -23.654 30.843 9.783 1.00 0.44 H new ATOM 0 HG2 ARG A 13 -23.215 28.718 9.086 1.00 0.47 H new ATOM 0 HG3 ARG A 13 -24.350 28.954 7.771 1.00 0.47 H new ATOM 0 HD2 ARG A 13 -22.658 29.276 6.204 1.00 0.53 H new ATOM 0 HD3 ARG A 13 -21.679 30.224 7.306 1.00 0.53 H new ATOM 0 HE ARG A 13 -20.797 28.157 8.311 1.00 0.71 H new ATOM 0 HH11 ARG A 13 -23.427 26.600 8.040 1.00 0.86 H new ATOM 0 HH12 ARG A 13 -22.982 25.387 6.836 1.00 0.86 H new ATOM 0 HH21 ARG A 13 -20.132 27.117 5.794 1.00 1.14 H new ATOM 0 HH22 ARG A 13 -21.133 25.677 5.575 1.00 1.14 H new ATOM 202 N LYS A 14 -25.499 33.645 8.479 1.00 0.45 N ATOM 203 CA LYS A 14 -26.016 34.841 9.215 1.00 0.55 C ATOM 204 C LYS A 14 -27.454 34.575 9.665 1.00 0.52 C ATOM 205 O LYS A 14 -27.857 34.915 10.763 1.00 0.57 O ATOM 206 CB LYS A 14 -25.994 35.982 8.192 1.00 0.63 C ATOM 207 CG LYS A 14 -24.584 36.159 7.621 1.00 0.65 C ATOM 208 CD LYS A 14 -24.683 36.608 6.160 1.00 0.70 C ATOM 209 CE LYS A 14 -24.257 38.076 6.040 1.00 0.89 C ATOM 210 NZ LYS A 14 -25.523 38.828 5.797 1.00 1.52 N ATOM 0 H LYS A 14 -25.103 33.846 7.561 1.00 0.45 H new ATOM 0 HA LYS A 14 -25.423 35.075 10.099 1.00 0.55 H new ATOM 0 HB2 LYS A 14 -26.696 35.770 7.386 1.00 0.63 H new ATOM 0 HB3 LYS A 14 -26.321 36.908 8.664 1.00 0.63 H new ATOM 0 HG2 LYS A 14 -24.033 36.897 8.204 1.00 0.65 H new ATOM 0 HG3 LYS A 14 -24.031 35.222 7.689 1.00 0.65 H new ATOM 0 HD2 LYS A 14 -24.047 35.983 5.533 1.00 0.70 H new ATOM 0 HD3 LYS A 14 -25.705 36.485 5.800 1.00 0.70 H new ATOM 0 HE2 LYS A 14 -23.763 38.419 6.949 1.00 0.89 H new ATOM 0 HE3 LYS A 14 -23.551 38.216 5.221 1.00 0.89 H new ATOM 0 HZ1 LYS A 14 -25.312 39.842 5.704 1.00 1.52 H new ATOM 0 HZ2 LYS A 14 -25.968 38.485 4.922 1.00 1.52 H new ATOM 0 HZ3 LYS A 14 -26.173 38.681 6.596 1.00 1.52 H new HETATM 224 N SEP A 15 -28.215 33.947 8.809 1.00 0.47 N HETATM 225 CA SEP A 15 -29.636 33.612 9.145 1.00 0.48 C HETATM 226 CB SEP A 15 -30.344 33.509 7.793 1.00 0.50 C HETATM 227 OG SEP A 15 -31.669 34.043 7.903 1.00 0.55 O HETATM 228 C SEP A 15 -29.694 32.271 9.892 1.00 0.45 C HETATM 229 O SEP A 15 -30.464 31.390 9.556 1.00 0.54 O HETATM 230 P SEP A 15 -32.929 33.067 8.145 1.00 0.83 P HETATM 231 O1P SEP A 15 -32.777 31.887 7.264 1.00 1.16 O HETATM 232 O2P SEP A 15 -33.099 32.885 9.603 1.00 1.51 O HETATM 233 O3P SEP A 15 -34.161 33.947 7.602 1.00 1.14 O HETATM 0 HB3 SEP A 15 -29.783 34.055 7.035 1.00 0.50 H new HETATM 0 HB2 SEP A 15 -30.386 32.468 7.471 1.00 0.50 H new HETATM 0 HA SEP A 15 -30.101 34.357 9.791 1.00 0.48 H new HETATM 0 H SEP A 15 -27.932 34.052 7.835 1.00 0.47 H new ATOM 239 N GLY A 16 -28.880 32.114 10.904 1.00 0.40 N ATOM 240 CA GLY A 16 -28.868 30.842 11.682 1.00 0.40 C ATOM 241 C GLY A 16 -28.516 31.140 13.143 1.00 0.34 C ATOM 242 O GLY A 16 -28.689 32.249 13.624 1.00 0.36 O ATOM 0 H GLY A 16 -28.218 32.820 11.226 1.00 0.40 H new ATOM 0 HA2 GLY A 16 -29.843 30.358 11.623 1.00 0.40 H new ATOM 0 HA3 GLY A 16 -28.142 30.149 11.256 1.00 0.40 H new ATOM 246 N ASN A 17 -28.029 30.159 13.856 1.00 0.33 N ATOM 247 CA ASN A 17 -27.675 30.379 15.291 1.00 0.32 C ATOM 248 C ASN A 17 -26.200 30.780 15.435 1.00 0.38 C ATOM 249 O ASN A 17 -25.306 29.965 15.298 1.00 0.44 O ATOM 250 CB ASN A 17 -27.930 29.031 15.974 1.00 0.37 C ATOM 251 CG ASN A 17 -28.923 29.213 17.122 1.00 0.37 C ATOM 252 OD1 ASN A 17 -29.937 29.863 16.965 1.00 0.41 O ATOM 253 ND2 ASN A 17 -28.675 28.664 18.276 1.00 0.42 N ATOM 0 H ASN A 17 -27.861 29.215 13.508 1.00 0.33 H new ATOM 0 HA ASN A 17 -28.261 31.184 15.734 1.00 0.32 H new ATOM 0 HB2 ASN A 17 -28.322 28.315 15.252 1.00 0.37 H new ATOM 0 HB3 ASN A 17 -26.993 28.621 16.352 1.00 0.37 H new ATOM 0 HD21 ASN A 17 -29.332 28.780 19.048 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -27.824 28.118 18.409 1.00 0.42 H new ATOM 260 N LYS A 18 -25.945 32.027 15.729 1.00 0.41 N ATOM 261 CA LYS A 18 -24.536 32.492 15.911 1.00 0.50 C ATOM 262 C LYS A 18 -24.181 32.427 17.404 1.00 0.54 C ATOM 263 O LYS A 18 -25.041 32.153 18.222 1.00 0.56 O ATOM 264 CB LYS A 18 -24.538 33.949 15.418 1.00 0.49 C ATOM 265 CG LYS A 18 -24.539 33.987 13.883 1.00 0.54 C ATOM 266 CD LYS A 18 -25.974 33.878 13.351 1.00 0.47 C ATOM 267 CE LYS A 18 -26.806 35.071 13.837 1.00 0.45 C ATOM 268 NZ LYS A 18 -28.183 34.813 13.327 1.00 0.41 N ATOM 0 H LYS A 18 -26.655 32.749 15.852 1.00 0.41 H new ATOM 0 HA LYS A 18 -23.809 31.886 15.371 1.00 0.50 H new ATOM 0 HB2 LYS A 18 -25.415 34.470 15.803 1.00 0.49 H new ATOM 0 HB3 LYS A 18 -23.662 34.472 15.802 1.00 0.49 H new ATOM 0 HG2 LYS A 18 -24.084 34.914 13.535 1.00 0.54 H new ATOM 0 HG3 LYS A 18 -23.935 33.168 13.491 1.00 0.54 H new ATOM 0 HD2 LYS A 18 -25.965 33.850 12.261 1.00 0.47 H new ATOM 0 HD3 LYS A 18 -26.427 32.946 13.690 1.00 0.47 H new ATOM 0 HE2 LYS A 18 -26.795 35.143 14.925 1.00 0.45 H new ATOM 0 HE3 LYS A 18 -26.412 36.011 13.451 1.00 0.45 H new ATOM 0 HZ1 LYS A 18 -28.792 35.627 13.546 1.00 0.41 H new ATOM 0 HZ2 LYS A 18 -28.151 34.672 12.297 1.00 0.41 H new ATOM 0 HZ3 LYS A 18 -28.568 33.960 13.782 1.00 0.41 H new ATOM 282 N PRO A 19 -22.934 32.690 17.727 1.00 0.60 N ATOM 283 CA PRO A 19 -22.583 32.646 19.173 1.00 0.66 C ATOM 284 C PRO A 19 -23.476 33.607 20.006 1.00 0.62 C ATOM 285 O PRO A 19 -23.753 33.323 21.158 1.00 0.69 O ATOM 286 CB PRO A 19 -21.085 32.971 19.213 1.00 0.76 C ATOM 287 CG PRO A 19 -20.797 33.680 17.938 1.00 0.73 C ATOM 288 CD PRO A 19 -21.783 33.160 16.928 1.00 0.68 C ATOM 0 HA PRO A 19 -22.771 31.676 19.634 1.00 0.66 H new ATOM 0 HB2 PRO A 19 -20.842 33.596 20.073 1.00 0.76 H new ATOM 0 HB3 PRO A 19 -20.489 32.063 19.300 1.00 0.76 H new ATOM 0 HG2 PRO A 19 -20.900 34.758 18.062 1.00 0.73 H new ATOM 0 HG3 PRO A 19 -19.774 33.493 17.613 1.00 0.73 H new ATOM 0 HD2 PRO A 19 -22.081 33.941 16.228 1.00 0.68 H new ATOM 0 HD3 PRO A 19 -21.354 32.350 16.338 1.00 0.68 H new ATOM 296 N PRO A 20 -23.960 34.672 19.383 1.00 0.54 N ATOM 297 CA PRO A 20 -24.889 35.579 20.120 1.00 0.53 C ATOM 298 C PRO A 20 -26.189 35.754 19.317 1.00 0.44 C ATOM 299 O PRO A 20 -26.262 35.402 18.154 1.00 0.41 O ATOM 300 CB PRO A 20 -24.145 36.905 20.212 1.00 0.58 C ATOM 301 CG PRO A 20 -23.219 36.887 19.056 1.00 0.59 C ATOM 302 CD PRO A 20 -22.835 35.454 18.843 1.00 0.60 C ATOM 0 HA PRO A 20 -25.162 35.192 21.102 1.00 0.53 H new ATOM 0 HB2 PRO A 20 -24.831 37.750 20.159 1.00 0.58 H new ATOM 0 HB3 PRO A 20 -23.604 36.993 21.154 1.00 0.58 H new ATOM 0 HG2 PRO A 20 -23.699 37.296 18.167 1.00 0.59 H new ATOM 0 HG3 PRO A 20 -22.339 37.499 19.254 1.00 0.59 H new ATOM 0 HD2 PRO A 20 -22.678 35.241 17.786 1.00 0.60 H new ATOM 0 HD3 PRO A 20 -21.905 35.214 19.358 1.00 0.60 H new HETATM 310 N SEP A 21 -27.205 36.307 19.931 1.00 0.45 N HETATM 311 CA SEP A 21 -28.514 36.530 19.226 1.00 0.42 C HETATM 312 CB SEP A 21 -28.259 37.681 18.250 1.00 0.46 C HETATM 313 OG SEP A 21 -29.519 38.210 17.817 1.00 0.57 O HETATM 314 C SEP A 21 -28.974 35.271 18.470 1.00 0.38 C HETATM 315 O SEP A 21 -29.228 35.307 17.279 1.00 0.37 O HETATM 316 P SEP A 21 -29.808 38.475 16.254 1.00 0.64 P HETATM 317 O1P SEP A 21 -29.395 39.860 15.935 1.00 1.37 O HETATM 318 O2P SEP A 21 -29.256 37.343 15.476 1.00 1.39 O HETATM 319 O3P SEP A 21 -31.414 38.403 16.179 1.00 1.22 O HETATM 0 HB3 SEP A 21 -27.669 38.460 18.732 1.00 0.46 H new HETATM 0 HB2 SEP A 21 -27.684 37.329 17.394 1.00 0.46 H new HETATM 0 HA SEP A 21 -29.308 36.761 19.936 1.00 0.42 H new ATOM 325 N LYS A 22 -29.104 34.164 19.156 1.00 0.44 N ATOM 326 CA LYS A 22 -29.570 32.912 18.481 1.00 0.48 C ATOM 327 C LYS A 22 -31.077 33.021 18.209 1.00 0.46 C ATOM 328 O LYS A 22 -31.896 32.513 18.951 1.00 0.57 O ATOM 329 CB LYS A 22 -29.261 31.785 19.474 1.00 0.64 C ATOM 330 CG LYS A 22 -27.755 31.493 19.469 1.00 0.74 C ATOM 331 CD LYS A 22 -27.132 31.955 20.790 1.00 0.71 C ATOM 332 CE LYS A 22 -26.276 30.827 21.375 1.00 0.75 C ATOM 333 NZ LYS A 22 -25.327 31.501 22.310 1.00 1.24 N ATOM 0 H LYS A 22 -28.908 34.072 20.153 1.00 0.44 H new ATOM 0 HA LYS A 22 -29.082 32.733 17.523 1.00 0.48 H new ATOM 0 HB2 LYS A 22 -29.583 32.071 20.475 1.00 0.64 H new ATOM 0 HB3 LYS A 22 -29.817 30.887 19.205 1.00 0.64 H new ATOM 0 HG2 LYS A 22 -27.583 30.426 19.329 1.00 0.74 H new ATOM 0 HG3 LYS A 22 -27.279 32.005 18.633 1.00 0.74 H new ATOM 0 HD2 LYS A 22 -26.520 32.842 20.625 1.00 0.71 H new ATOM 0 HD3 LYS A 22 -27.915 32.235 21.495 1.00 0.71 H new ATOM 0 HE2 LYS A 22 -26.892 30.096 21.898 1.00 0.75 H new ATOM 0 HE3 LYS A 22 -25.742 30.291 20.591 1.00 0.75 H new ATOM 0 HZ1 LYS A 22 -24.850 30.786 22.896 1.00 1.24 H new ATOM 0 HZ2 LYS A 22 -24.618 32.030 21.763 1.00 1.24 H new ATOM 0 HZ3 LYS A 22 -25.851 32.158 22.923 1.00 1.24 H new ATOM 347 N THR A 23 -31.443 33.718 17.161 1.00 0.38 N ATOM 348 CA THR A 23 -32.897 33.911 16.840 1.00 0.42 C ATOM 349 C THR A 23 -33.303 33.202 15.538 1.00 0.39 C ATOM 350 O THR A 23 -34.457 32.858 15.358 1.00 0.45 O ATOM 351 CB THR A 23 -33.063 35.428 16.683 1.00 0.50 C ATOM 352 OG1 THR A 23 -32.719 36.077 17.899 1.00 0.64 O ATOM 353 CG2 THR A 23 -34.515 35.756 16.330 1.00 0.61 C ATOM 0 H THR A 23 -30.797 34.164 16.510 1.00 0.38 H new ATOM 0 HA THR A 23 -33.529 33.488 17.620 1.00 0.42 H new ATOM 0 HB THR A 23 -32.407 35.776 15.885 1.00 0.50 H new ATOM 0 HG1 THR A 23 -32.238 36.907 17.702 1.00 0.64 H new ATOM 0 HG21 THR A 23 -34.628 36.835 16.220 1.00 0.61 H new ATOM 0 HG22 THR A 23 -34.782 35.265 15.394 1.00 0.61 H new ATOM 0 HG23 THR A 23 -35.172 35.402 17.125 1.00 0.61 H new ATOM 361 N CYS A 24 -32.384 32.995 14.625 1.00 0.35 N ATOM 362 CA CYS A 24 -32.755 32.321 13.338 1.00 0.37 C ATOM 363 C CYS A 24 -32.973 30.824 13.569 1.00 0.35 C ATOM 364 O CYS A 24 -34.071 30.326 13.424 1.00 0.43 O ATOM 365 CB CYS A 24 -31.577 32.564 12.396 1.00 0.39 C ATOM 366 SG CYS A 24 -31.435 34.334 12.044 1.00 0.49 S ATOM 0 H CYS A 24 -31.403 33.260 14.712 1.00 0.35 H new ATOM 0 HA CYS A 24 -33.683 32.713 12.922 1.00 0.37 H new ATOM 0 HB2 CYS A 24 -30.655 32.198 12.848 1.00 0.39 H new ATOM 0 HB3 CYS A 24 -31.719 32.009 11.469 1.00 0.39 H new ATOM 0 HG CYS A 24 -32.301 34.666 11.133 1.00 0.49 H new ATOM 372 N LEU A 25 -31.944 30.104 13.938 1.00 0.33 N ATOM 373 CA LEU A 25 -32.110 28.644 14.192 1.00 0.35 C ATOM 374 C LEU A 25 -32.928 28.437 15.464 1.00 0.33 C ATOM 375 O LEU A 25 -34.025 27.922 15.425 1.00 0.35 O ATOM 376 CB LEU A 25 -30.692 28.098 14.388 1.00 0.39 C ATOM 377 CG LEU A 25 -30.376 27.091 13.285 1.00 0.46 C ATOM 378 CD1 LEU A 25 -28.888 26.732 13.322 1.00 0.56 C ATOM 379 CD2 LEU A 25 -31.204 25.825 13.509 1.00 0.53 C ATOM 0 H LEU A 25 -30.999 30.464 14.074 1.00 0.33 H new ATOM 0 HA LEU A 25 -32.627 28.141 13.375 1.00 0.35 H new ATOM 0 HB2 LEU A 25 -29.970 28.915 14.367 1.00 0.39 H new ATOM 0 HB3 LEU A 25 -30.606 27.622 15.365 1.00 0.39 H new ATOM 0 HG LEU A 25 -30.618 27.528 12.316 1.00 0.46 H new ATOM 0 HD11 LEU A 25 -28.667 26.013 12.533 1.00 0.56 H new ATOM 0 HD12 LEU A 25 -28.293 27.632 13.169 1.00 0.56 H new ATOM 0 HD13 LEU A 25 -28.643 26.295 14.290 1.00 0.56 H new ATOM 0 HD21 LEU A 25 -30.983 25.102 12.724 1.00 0.53 H new ATOM 0 HD22 LEU A 25 -30.956 25.395 14.479 1.00 0.53 H new ATOM 0 HD23 LEU A 25 -32.265 26.075 13.484 1.00 0.53 H new ATOM 391 N LYS A 26 -32.376 28.857 16.581 1.00 0.36 N ATOM 392 CA LYS A 26 -33.048 28.734 17.921 1.00 0.40 C ATOM 393 C LYS A 26 -34.000 27.521 18.013 1.00 0.39 C ATOM 394 O LYS A 26 -35.076 27.613 18.576 1.00 0.45 O ATOM 395 CB LYS A 26 -33.810 30.055 18.104 1.00 0.44 C ATOM 396 CG LYS A 26 -34.943 30.167 17.075 1.00 0.42 C ATOM 397 CD LYS A 26 -36.233 30.616 17.770 1.00 0.53 C ATOM 398 CE LYS A 26 -37.393 29.718 17.323 1.00 0.58 C ATOM 399 NZ LYS A 26 -37.416 28.592 18.303 1.00 0.56 N ATOM 0 H LYS A 26 -31.456 29.295 16.621 1.00 0.36 H new ATOM 0 HA LYS A 26 -32.313 28.561 18.707 1.00 0.40 H new ATOM 0 HB2 LYS A 26 -34.220 30.109 19.113 1.00 0.44 H new ATOM 0 HB3 LYS A 26 -33.125 30.896 17.993 1.00 0.44 H new ATOM 0 HG2 LYS A 26 -34.671 30.880 16.297 1.00 0.42 H new ATOM 0 HG3 LYS A 26 -35.098 29.206 16.586 1.00 0.42 H new ATOM 0 HD2 LYS A 26 -36.113 30.562 18.852 1.00 0.53 H new ATOM 0 HD3 LYS A 26 -36.448 31.656 17.524 1.00 0.53 H new ATOM 0 HE2 LYS A 26 -38.337 30.263 17.327 1.00 0.58 H new ATOM 0 HE3 LYS A 26 -37.240 29.353 16.307 1.00 0.58 H new ATOM 0 HZ1 LYS A 26 -37.900 27.774 17.881 1.00 0.56 H new ATOM 0 HZ2 LYS A 26 -36.441 28.328 18.551 1.00 0.56 H new ATOM 0 HZ3 LYS A 26 -37.923 28.889 19.161 1.00 0.56 H new ATOM 413 N GLU A 27 -33.610 26.390 17.475 1.00 0.38 N ATOM 414 CA GLU A 27 -34.488 25.177 17.535 1.00 0.41 C ATOM 415 C GLU A 27 -33.631 23.929 17.788 1.00 0.46 C ATOM 416 O GLU A 27 -33.720 23.309 18.831 1.00 0.57 O ATOM 417 CB GLU A 27 -35.161 25.096 16.158 1.00 0.40 C ATOM 418 CG GLU A 27 -36.296 26.130 16.059 1.00 0.44 C ATOM 419 CD GLU A 27 -37.603 25.552 16.620 1.00 0.58 C ATOM 420 OE1 GLU A 27 -37.894 24.398 16.347 1.00 0.84 O ATOM 421 OE2 GLU A 27 -38.299 26.285 17.306 1.00 0.59 O ATOM 0 H GLU A 27 -32.720 26.254 16.996 1.00 0.38 H new ATOM 0 HA GLU A 27 -35.222 25.236 18.339 1.00 0.41 H new ATOM 0 HB2 GLU A 27 -34.425 25.277 15.374 1.00 0.40 H new ATOM 0 HB3 GLU A 27 -35.558 24.093 15.997 1.00 0.40 H new ATOM 0 HG2 GLU A 27 -36.024 27.030 16.610 1.00 0.44 H new ATOM 0 HG3 GLU A 27 -36.438 26.423 15.019 1.00 0.44 H new ATOM 428 N GLU A 28 -32.797 23.568 16.844 1.00 0.47 N ATOM 429 CA GLU A 28 -31.920 22.366 17.021 1.00 0.56 C ATOM 430 C GLU A 28 -30.820 22.661 18.050 1.00 0.60 C ATOM 431 O GLU A 28 -30.488 21.826 18.872 1.00 0.73 O ATOM 432 CB GLU A 28 -31.306 22.109 15.639 1.00 0.62 C ATOM 433 CG GLU A 28 -32.395 21.632 14.666 1.00 0.57 C ATOM 434 CD GLU A 28 -32.644 22.704 13.601 1.00 0.63 C ATOM 435 OE1 GLU A 28 -33.389 23.627 13.881 1.00 0.71 O ATOM 436 OE2 GLU A 28 -32.085 22.580 12.522 1.00 0.74 O ATOM 0 H GLU A 28 -32.685 24.055 15.955 1.00 0.47 H new ATOM 0 HA GLU A 28 -32.476 21.502 17.385 1.00 0.56 H new ATOM 0 HB2 GLU A 28 -30.842 23.021 15.262 1.00 0.62 H new ATOM 0 HB3 GLU A 28 -30.519 21.359 15.714 1.00 0.62 H new ATOM 0 HG2 GLU A 28 -32.089 20.699 14.192 1.00 0.57 H new ATOM 0 HG3 GLU A 28 -33.317 21.426 15.210 1.00 0.57 H new ATOM 443 N MET A 29 -30.255 23.845 18.009 1.00 0.57 N ATOM 444 CA MET A 29 -29.176 24.208 18.982 1.00 0.66 C ATOM 445 C MET A 29 -29.573 25.458 19.781 1.00 0.51 C ATOM 446 O MET A 29 -30.415 26.232 19.363 1.00 0.59 O ATOM 447 CB MET A 29 -27.943 24.490 18.120 1.00 0.85 C ATOM 448 CG MET A 29 -27.261 23.170 17.751 1.00 1.34 C ATOM 449 SD MET A 29 -25.815 23.508 16.717 1.00 1.78 S ATOM 450 CE MET A 29 -25.857 21.973 15.760 1.00 2.50 C ATOM 0 H MET A 29 -30.496 24.577 17.341 1.00 0.57 H new ATOM 0 HA MET A 29 -28.994 23.416 19.708 1.00 0.66 H new ATOM 0 HB2 MET A 29 -28.233 25.026 17.216 1.00 0.85 H new ATOM 0 HB3 MET A 29 -27.247 25.131 18.661 1.00 0.85 H new ATOM 0 HG2 MET A 29 -26.960 22.639 18.654 1.00 1.34 H new ATOM 0 HG3 MET A 29 -27.959 22.524 17.219 1.00 1.34 H new ATOM 0 HE1 MET A 29 -25.035 21.968 15.044 1.00 2.50 H new ATOM 0 HE2 MET A 29 -25.757 21.122 16.433 1.00 2.50 H new ATOM 0 HE3 MET A 29 -26.804 21.904 15.225 1.00 2.50 H new ATOM 460 N ALA A 30 -28.970 25.657 20.926 1.00 0.50 N ATOM 461 CA ALA A 30 -29.304 26.854 21.761 1.00 0.46 C ATOM 462 C ALA A 30 -28.482 28.072 21.313 1.00 0.46 C ATOM 463 O ALA A 30 -27.297 27.914 21.060 1.00 0.58 O ATOM 464 CB ALA A 30 -28.938 26.455 23.192 1.00 0.65 C ATOM 465 OXT ALA A 30 -29.056 29.145 21.229 1.00 0.65 O ATOM 0 H ALA A 30 -28.259 25.041 21.320 1.00 0.50 H new ATOM 0 HA ALA A 30 -30.353 27.135 21.671 1.00 0.46 H new ATOM 0 HB1 ALA A 30 -29.154 27.283 23.867 1.00 0.65 H new ATOM 0 HB2 ALA A 30 -29.522 25.584 23.487 1.00 0.65 H new ATOM 0 HB3 ALA A 30 -27.876 26.214 23.242 1.00 0.65 H new TER 471 ALA A 30