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 Set 1.1: A 18 LYS NZ :NH3+ -111:sc= 2.13 (180deg=-1.35) USER MOD Set 1.2: A 24 CYS SG : rot -177:sc= 0 USER MOD Set 2.1: A 1 MET N :NH3+ -144:sc= 1.16 (180deg=-0.143) USER MOD Set 2.2: A 3 SER OG : rot -148:sc= 0.998 USER MOD Set 2.3: A 8 SER OG : rot -52:sc= 2.72 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot -120:sc= -1.76! USER MOD Single : A 9 SER OG : rot 132:sc= 1.24 USER MOD Single : A 10 TYR OH : rot -15:sc= -1.39 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 1.07 (180deg=0.763) USER MOD Single : A 17 ASN : amide:sc= 0.225 K(o=0.23,f=-3.2) USER MOD Single : A 22 LYS NZ :NH3+ 160:sc= 0.157 (180deg=-0.179!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 1.08 (180deg=1.03) USER MOD Single : A 29 MET CE :methyl 158:sc= 0 (180deg=-0.672) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -24.297 19.991 2.989 1.00 1.48 N ATOM 2 CA MET A 1 -24.259 18.712 2.213 1.00 1.35 C ATOM 3 C MET A 1 -25.652 18.391 1.653 1.00 1.21 C ATOM 4 O MET A 1 -26.526 19.238 1.627 1.00 1.16 O ATOM 5 CB MET A 1 -23.816 17.645 3.225 1.00 1.49 C ATOM 6 CG MET A 1 -22.454 17.081 2.814 1.00 1.85 C ATOM 7 SD MET A 1 -21.181 18.345 3.054 1.00 2.40 S ATOM 8 CE MET A 1 -19.834 17.472 2.218 1.00 3.16 C ATOM 0 H1 MET A 1 -23.407 20.510 2.847 1.00 1.48 H new ATOM 0 H2 MET A 1 -25.094 20.573 2.660 1.00 1.48 H new ATOM 0 H3 MET A 1 -24.417 19.780 4.000 1.00 1.48 H new ATOM 0 HA MET A 1 -23.583 18.764 1.360 1.00 1.35 H new ATOM 0 HB2 MET A 1 -23.755 18.079 4.223 1.00 1.49 H new ATOM 0 HB3 MET A 1 -24.554 16.844 3.270 1.00 1.49 H new ATOM 0 HG2 MET A 1 -22.220 16.197 3.407 1.00 1.85 H new ATOM 0 HG3 MET A 1 -22.478 16.767 1.770 1.00 1.85 H new ATOM 0 HE1 MET A 1 -18.931 18.082 2.247 1.00 3.16 H new ATOM 0 HE2 MET A 1 -19.647 16.524 2.722 1.00 3.16 H new ATOM 0 HE3 MET A 1 -20.111 17.283 1.181 1.00 3.16 H new ATOM 20 N ILE A 2 -25.870 17.176 1.213 1.00 1.39 N ATOM 21 CA ILE A 2 -27.215 16.810 0.666 1.00 1.50 C ATOM 22 C ILE A 2 -28.184 16.561 1.833 1.00 1.23 C ATOM 23 O ILE A 2 -28.389 15.441 2.264 1.00 1.45 O ATOM 24 CB ILE A 2 -26.988 15.535 -0.169 1.00 2.09 C ATOM 25 CG1 ILE A 2 -26.243 15.886 -1.468 1.00 2.43 C ATOM 26 CG2 ILE A 2 -28.335 14.891 -0.524 1.00 2.35 C ATOM 27 CD1 ILE A 2 -27.026 16.943 -2.255 1.00 2.62 C ATOM 0 H ILE A 2 -25.180 16.425 1.208 1.00 1.39 H new ATOM 0 HA ILE A 2 -27.653 17.596 0.051 1.00 1.50 H new ATOM 0 HB ILE A 2 -26.393 14.835 0.418 1.00 2.09 H new ATOM 0 HG12 ILE A 2 -25.246 16.260 -1.235 1.00 2.43 H new ATOM 0 HG13 ILE A 2 -26.114 14.990 -2.076 1.00 2.43 H new ATOM 0 HG21 ILE A 2 -28.164 13.991 -1.114 1.00 2.35 H new ATOM 0 HG22 ILE A 2 -28.866 14.629 0.391 1.00 2.35 H new ATOM 0 HG23 ILE A 2 -28.934 15.595 -1.102 1.00 2.35 H new ATOM 0 HD11 ILE A 2 -26.490 17.184 -3.173 1.00 2.62 H new ATOM 0 HD12 ILE A 2 -28.014 16.554 -2.503 1.00 2.62 H new ATOM 0 HD13 ILE A 2 -27.132 17.843 -1.649 1.00 2.62 H new ATOM 39 N SER A 3 -28.765 17.610 2.357 1.00 0.88 N ATOM 40 CA SER A 3 -29.710 17.461 3.507 1.00 0.72 C ATOM 41 C SER A 3 -30.791 18.548 3.456 1.00 0.55 C ATOM 42 O SER A 3 -30.495 19.728 3.379 1.00 0.64 O ATOM 43 CB SER A 3 -28.844 17.619 4.762 1.00 0.67 C ATOM 44 OG SER A 3 -27.947 18.714 4.596 1.00 0.82 O ATOM 0 H SER A 3 -28.625 18.568 2.037 1.00 0.88 H new ATOM 0 HA SER A 3 -30.228 16.502 3.489 1.00 0.72 H new ATOM 0 HB2 SER A 3 -29.477 17.785 5.633 1.00 0.67 H new ATOM 0 HB3 SER A 3 -28.283 16.703 4.946 1.00 0.67 H new ATOM 0 HG SER A 3 -27.115 18.532 5.082 1.00 0.82 H new ATOM 50 N SER A 4 -32.041 18.157 3.503 1.00 0.63 N ATOM 51 CA SER A 4 -33.155 19.159 3.459 1.00 0.74 C ATOM 52 C SER A 4 -33.405 19.746 4.855 1.00 0.79 C ATOM 53 O SER A 4 -34.489 19.641 5.398 1.00 0.99 O ATOM 54 CB SER A 4 -34.377 18.373 2.985 1.00 0.96 C ATOM 55 OG SER A 4 -34.205 18.014 1.620 1.00 1.03 O ATOM 0 H SER A 4 -32.340 17.184 3.570 1.00 0.63 H new ATOM 0 HA SER A 4 -32.925 19.997 2.801 1.00 0.74 H new ATOM 0 HB2 SER A 4 -34.507 17.479 3.594 1.00 0.96 H new ATOM 0 HB3 SER A 4 -35.279 18.974 3.104 1.00 0.96 H new ATOM 0 HG SER A 4 -34.987 17.508 1.314 1.00 1.03 H new ATOM 61 N VAL A 5 -32.408 20.359 5.436 1.00 0.68 N ATOM 62 CA VAL A 5 -32.570 20.955 6.794 1.00 0.77 C ATOM 63 C VAL A 5 -31.829 22.298 6.850 1.00 0.69 C ATOM 64 O VAL A 5 -31.140 22.670 5.920 1.00 0.64 O ATOM 65 CB VAL A 5 -31.939 19.941 7.767 1.00 0.81 C ATOM 66 CG1 VAL A 5 -32.496 20.170 9.173 1.00 1.03 C ATOM 67 CG2 VAL A 5 -32.271 18.506 7.333 1.00 0.88 C ATOM 0 H VAL A 5 -31.482 20.473 5.025 1.00 0.68 H new ATOM 0 HA VAL A 5 -33.613 21.145 7.046 1.00 0.77 H new ATOM 0 HB VAL A 5 -30.858 20.079 7.762 1.00 0.81 H new ATOM 0 HG11 VAL A 5 -32.050 19.453 9.862 1.00 1.03 H new ATOM 0 HG12 VAL A 5 -32.258 21.183 9.498 1.00 1.03 H new ATOM 0 HG13 VAL A 5 -33.578 20.038 9.162 1.00 1.03 H new ATOM 0 HG21 VAL A 5 -31.818 17.801 8.030 1.00 0.88 H new ATOM 0 HG22 VAL A 5 -33.352 18.368 7.329 1.00 0.88 H new ATOM 0 HG23 VAL A 5 -31.879 18.329 6.332 1.00 0.88 H new ATOM 77 N CYS A 6 -31.967 23.027 7.924 1.00 0.74 N ATOM 78 CA CYS A 6 -31.267 24.349 8.029 1.00 0.72 C ATOM 79 C CYS A 6 -29.748 24.151 7.968 1.00 0.59 C ATOM 80 O CYS A 6 -29.083 24.689 7.101 1.00 0.55 O ATOM 81 CB CYS A 6 -31.682 24.925 9.383 1.00 0.82 C ATOM 82 SG CYS A 6 -33.460 25.271 9.373 1.00 1.09 S ATOM 0 H CYS A 6 -32.531 22.769 8.734 1.00 0.74 H new ATOM 0 HA CYS A 6 -31.533 25.018 7.211 1.00 0.72 H new ATOM 0 HB2 CYS A 6 -31.442 24.220 10.179 1.00 0.82 H new ATOM 0 HB3 CYS A 6 -31.124 25.839 9.588 1.00 0.82 H new ATOM 0 HG CYS A 6 -33.657 26.537 9.592 1.00 1.09 H new ATOM 88 N VAL A 7 -29.195 23.377 8.870 1.00 0.58 N ATOM 89 CA VAL A 7 -27.716 23.143 8.845 1.00 0.52 C ATOM 90 C VAL A 7 -27.342 22.340 7.590 1.00 0.47 C ATOM 91 O VAL A 7 -28.179 21.697 6.984 1.00 0.47 O ATOM 92 CB VAL A 7 -27.398 22.347 10.119 1.00 0.59 C ATOM 93 CG1 VAL A 7 -25.917 21.955 10.135 1.00 0.66 C ATOM 94 CG2 VAL A 7 -27.697 23.205 11.352 1.00 0.69 C ATOM 0 H VAL A 7 -29.699 22.900 9.618 1.00 0.58 H new ATOM 0 HA VAL A 7 -27.151 24.074 8.814 1.00 0.52 H new ATOM 0 HB VAL A 7 -28.015 21.448 10.135 1.00 0.59 H new ATOM 0 HG11 VAL A 7 -25.700 21.391 11.042 1.00 0.66 H new ATOM 0 HG12 VAL A 7 -25.694 21.340 9.263 1.00 0.66 H new ATOM 0 HG13 VAL A 7 -25.302 22.855 10.112 1.00 0.66 H new ATOM 0 HG21 VAL A 7 -27.470 22.637 12.254 1.00 0.69 H new ATOM 0 HG22 VAL A 7 -27.083 24.105 11.326 1.00 0.69 H new ATOM 0 HG23 VAL A 7 -28.751 23.484 11.354 1.00 0.69 H new ATOM 104 N SER A 8 -26.089 22.380 7.200 1.00 0.49 N ATOM 105 CA SER A 8 -25.637 21.632 5.979 1.00 0.52 C ATOM 106 C SER A 8 -26.490 22.020 4.753 1.00 0.48 C ATOM 107 O SER A 8 -26.649 21.249 3.825 1.00 0.66 O ATOM 108 CB SER A 8 -25.813 20.150 6.339 1.00 0.59 C ATOM 109 OG SER A 8 -25.567 19.343 5.192 1.00 0.69 O ATOM 0 H SER A 8 -25.354 22.902 7.678 1.00 0.49 H new ATOM 0 HA SER A 8 -24.606 21.862 5.710 1.00 0.52 H new ATOM 0 HB2 SER A 8 -25.127 19.877 7.141 1.00 0.59 H new ATOM 0 HB3 SER A 8 -26.823 19.974 6.709 1.00 0.59 H new ATOM 0 HG SER A 8 -26.114 19.662 4.444 1.00 0.69 H new ATOM 115 N SER A 9 -27.034 23.215 4.744 1.00 0.44 N ATOM 116 CA SER A 9 -27.875 23.659 3.587 1.00 0.46 C ATOM 117 C SER A 9 -27.963 25.188 3.538 1.00 0.49 C ATOM 118 O SER A 9 -27.764 25.794 2.502 1.00 0.61 O ATOM 119 CB SER A 9 -29.254 23.045 3.838 1.00 0.49 C ATOM 120 OG SER A 9 -29.619 22.236 2.727 1.00 0.65 O ATOM 0 H SER A 9 -26.931 23.903 5.490 1.00 0.44 H new ATOM 0 HA SER A 9 -27.456 23.342 2.632 1.00 0.46 H new ATOM 0 HB2 SER A 9 -29.238 22.446 4.749 1.00 0.49 H new ATOM 0 HB3 SER A 9 -29.993 23.832 3.988 1.00 0.49 H new ATOM 0 HG SER A 9 -29.933 21.364 3.046 1.00 0.65 H new ATOM 126 N TYR A 10 -28.262 25.813 4.650 1.00 0.43 N ATOM 127 CA TYR A 10 -28.367 27.311 4.680 1.00 0.47 C ATOM 128 C TYR A 10 -27.028 27.986 4.313 1.00 0.51 C ATOM 129 O TYR A 10 -26.031 27.330 4.069 1.00 0.59 O ATOM 130 CB TYR A 10 -28.806 27.661 6.116 1.00 0.41 C ATOM 131 CG TYR A 10 -27.732 27.341 7.146 1.00 0.35 C ATOM 132 CD1 TYR A 10 -26.619 26.550 6.824 1.00 0.40 C ATOM 133 CD2 TYR A 10 -27.871 27.846 8.443 1.00 0.42 C ATOM 134 CE1 TYR A 10 -25.656 26.269 7.795 1.00 0.47 C ATOM 135 CE2 TYR A 10 -26.905 27.565 9.413 1.00 0.48 C ATOM 136 CZ TYR A 10 -25.797 26.776 9.089 1.00 0.50 C ATOM 137 OH TYR A 10 -24.843 26.498 10.043 1.00 0.63 O ATOM 0 H TYR A 10 -28.439 25.352 5.542 1.00 0.43 H new ATOM 0 HA TYR A 10 -29.082 27.676 3.942 1.00 0.47 H new ATOM 0 HB2 TYR A 10 -29.052 28.722 6.169 1.00 0.41 H new ATOM 0 HB3 TYR A 10 -29.715 27.110 6.360 1.00 0.41 H new ATOM 0 HD1 TYR A 10 -26.507 26.158 5.824 1.00 0.40 H new ATOM 0 HD2 TYR A 10 -28.727 28.454 8.695 1.00 0.42 H new ATOM 0 HE1 TYR A 10 -24.801 25.659 7.545 1.00 0.47 H new ATOM 0 HE2 TYR A 10 -27.014 27.957 10.413 1.00 0.48 H new ATOM 0 HH TYR A 10 -24.279 25.758 9.736 1.00 0.63 H new ATOM 147 N ARG A 11 -27.007 29.296 4.261 1.00 0.55 N ATOM 148 CA ARG A 11 -25.745 30.026 3.896 1.00 0.65 C ATOM 149 C ARG A 11 -24.703 29.959 5.030 1.00 0.59 C ATOM 150 O ARG A 11 -23.557 30.340 4.852 1.00 0.73 O ATOM 151 CB ARG A 11 -26.182 31.475 3.655 1.00 0.73 C ATOM 152 CG ARG A 11 -27.074 31.546 2.408 1.00 0.91 C ATOM 153 CD ARG A 11 -26.314 32.230 1.263 1.00 1.14 C ATOM 154 NE ARG A 11 -27.322 33.116 0.604 1.00 1.48 N ATOM 155 CZ ARG A 11 -27.685 32.897 -0.629 1.00 1.81 C ATOM 156 NH1 ARG A 11 -28.518 31.932 -0.900 1.00 2.07 N ATOM 157 NH2 ARG A 11 -27.215 33.643 -1.589 1.00 2.16 N ATOM 0 H ARG A 11 -27.809 29.895 4.455 1.00 0.55 H new ATOM 0 HA ARG A 11 -25.267 29.583 3.022 1.00 0.65 H new ATOM 0 HB2 ARG A 11 -26.724 31.851 4.523 1.00 0.73 H new ATOM 0 HB3 ARG A 11 -25.307 32.112 3.525 1.00 0.73 H new ATOM 0 HG2 ARG A 11 -27.376 30.543 2.108 1.00 0.91 H new ATOM 0 HG3 ARG A 11 -27.986 32.099 2.633 1.00 0.91 H new ATOM 0 HD2 ARG A 11 -25.468 32.806 1.639 1.00 1.14 H new ATOM 0 HD3 ARG A 11 -25.914 31.498 0.562 1.00 1.14 H new ATOM 0 HE ARG A 11 -27.728 33.896 1.122 1.00 1.48 H new ATOM 0 HH11 ARG A 11 -28.885 31.349 -0.148 1.00 2.07 H new ATOM 0 HH12 ARG A 11 -28.803 31.760 -1.864 1.00 2.07 H new ATOM 0 HH21 ARG A 11 -26.563 34.398 -1.376 1.00 2.16 H new ATOM 0 HH22 ARG A 11 -27.499 33.472 -2.554 1.00 2.16 H new ATOM 171 N GLY A 12 -25.087 29.488 6.191 1.00 0.46 N ATOM 172 CA GLY A 12 -24.126 29.402 7.325 1.00 0.50 C ATOM 173 C GLY A 12 -24.822 29.839 8.610 1.00 0.42 C ATOM 174 O GLY A 12 -25.887 30.431 8.578 1.00 0.36 O ATOM 0 H GLY A 12 -26.030 29.159 6.399 1.00 0.46 H new ATOM 0 HA2 GLY A 12 -23.756 28.382 7.427 1.00 0.50 H new ATOM 0 HA3 GLY A 12 -23.261 30.037 7.133 1.00 0.50 H new ATOM 178 N ARG A 13 -24.221 29.566 9.739 1.00 0.51 N ATOM 179 CA ARG A 13 -24.829 29.979 11.044 1.00 0.55 C ATOM 180 C ARG A 13 -25.143 31.482 11.027 1.00 0.49 C ATOM 181 O ARG A 13 -25.981 31.955 11.770 1.00 0.52 O ATOM 182 CB ARG A 13 -23.770 29.664 12.106 1.00 0.73 C ATOM 183 CG ARG A 13 -23.788 28.166 12.420 1.00 0.79 C ATOM 184 CD ARG A 13 -22.549 27.500 11.814 1.00 0.88 C ATOM 185 NE ARG A 13 -21.895 26.789 12.952 1.00 1.10 N ATOM 186 CZ ARG A 13 -21.540 25.542 12.826 1.00 1.19 C ATOM 187 NH1 ARG A 13 -20.527 25.229 12.068 1.00 1.54 N ATOM 188 NH2 ARG A 13 -22.196 24.612 13.457 1.00 1.43 N ATOM 0 H ARG A 13 -23.331 29.073 9.816 1.00 0.51 H new ATOM 0 HA ARG A 13 -25.765 29.457 11.243 1.00 0.55 H new ATOM 0 HB2 ARG A 13 -22.783 29.959 11.749 1.00 0.73 H new ATOM 0 HB3 ARG A 13 -23.966 30.238 13.012 1.00 0.73 H new ATOM 0 HG2 ARG A 13 -23.806 28.010 13.499 1.00 0.79 H new ATOM 0 HG3 ARG A 13 -24.692 27.710 12.017 1.00 0.79 H new ATOM 0 HD2 ARG A 13 -22.823 26.805 11.020 1.00 0.88 H new ATOM 0 HD3 ARG A 13 -21.880 28.239 11.374 1.00 0.88 H new ATOM 0 HE ARG A 13 -21.726 27.280 13.830 1.00 1.10 H new ATOM 0 HH11 ARG A 13 -20.014 25.960 11.575 1.00 1.54 H new ATOM 0 HH12 ARG A 13 -20.247 24.253 11.968 1.00 1.54 H new ATOM 0 HH21 ARG A 13 -22.988 24.860 14.050 1.00 1.43 H new ATOM 0 HH22 ARG A 13 -21.918 23.636 13.358 1.00 1.43 H new ATOM 202 N LYS A 14 -24.488 32.226 10.157 1.00 0.48 N ATOM 203 CA LYS A 14 -24.749 33.696 10.042 1.00 0.47 C ATOM 204 C LYS A 14 -26.257 33.931 9.937 1.00 0.39 C ATOM 205 O LYS A 14 -26.824 34.775 10.607 1.00 0.46 O ATOM 206 CB LYS A 14 -24.070 34.142 8.735 1.00 0.56 C ATOM 207 CG LYS A 14 -22.646 33.576 8.619 1.00 0.76 C ATOM 208 CD LYS A 14 -22.501 32.842 7.281 1.00 0.92 C ATOM 209 CE LYS A 14 -21.209 32.017 7.276 1.00 1.29 C ATOM 210 NZ LYS A 14 -21.132 31.422 5.908 1.00 1.61 N ATOM 0 H LYS A 14 -23.778 31.869 9.518 1.00 0.48 H new ATOM 0 HA LYS A 14 -24.370 34.247 10.903 1.00 0.47 H new ATOM 0 HB2 LYS A 14 -24.665 33.811 7.883 1.00 0.56 H new ATOM 0 HB3 LYS A 14 -24.034 35.231 8.695 1.00 0.56 H new ATOM 0 HG2 LYS A 14 -21.915 34.382 8.686 1.00 0.76 H new ATOM 0 HG3 LYS A 14 -22.445 32.894 9.445 1.00 0.76 H new ATOM 0 HD2 LYS A 14 -23.360 32.190 7.119 1.00 0.92 H new ATOM 0 HD3 LYS A 14 -22.487 33.561 6.462 1.00 0.92 H new ATOM 0 HE2 LYS A 14 -20.341 32.643 7.483 1.00 1.29 H new ATOM 0 HE3 LYS A 14 -21.233 31.242 8.042 1.00 1.29 H new ATOM 0 HZ1 LYS A 14 -20.455 30.633 5.910 1.00 1.61 H new ATOM 0 HZ2 LYS A 14 -22.071 31.072 5.628 1.00 1.61 H new ATOM 0 HZ3 LYS A 14 -20.817 32.146 5.232 1.00 1.61 H new HETATM 224 N SEP A 15 -26.898 33.162 9.102 1.00 0.36 N HETATM 225 CA SEP A 15 -28.377 33.284 8.923 1.00 0.50 C HETATM 226 CB SEP A 15 -28.666 32.632 7.568 1.00 0.59 C HETATM 227 OG SEP A 15 -30.077 32.443 7.418 1.00 0.78 O HETATM 228 C SEP A 15 -29.109 32.543 10.051 1.00 0.57 C HETATM 229 O SEP A 15 -30.127 32.996 10.537 1.00 0.77 O HETATM 230 P SEP A 15 -30.662 31.036 6.896 1.00 0.91 P HETATM 231 O1P SEP A 15 -30.303 30.887 5.468 1.00 1.35 O HETATM 232 O2P SEP A 15 -30.275 29.988 7.865 1.00 0.89 O HETATM 233 O3P SEP A 15 -32.252 31.257 7.000 1.00 1.44 O HETATM 0 HB3 SEP A 15 -28.285 33.260 6.762 1.00 0.59 H new HETATM 0 HB2 SEP A 15 -28.151 31.674 7.497 1.00 0.59 H new HETATM 0 HA SEP A 15 -28.716 34.320 8.955 1.00 0.50 H new HETATM 0 H SEP A 15 -26.333 32.712 8.382 1.00 0.36 H new ATOM 239 N GLY A 16 -28.591 31.413 10.470 1.00 0.49 N ATOM 240 CA GLY A 16 -29.240 30.639 11.566 1.00 0.63 C ATOM 241 C GLY A 16 -28.819 31.218 12.920 1.00 0.58 C ATOM 242 O GLY A 16 -28.821 32.418 13.121 1.00 0.67 O ATOM 0 H GLY A 16 -27.740 30.994 10.094 1.00 0.49 H new ATOM 0 HA2 GLY A 16 -30.324 30.681 11.462 1.00 0.63 H new ATOM 0 HA3 GLY A 16 -28.954 29.589 11.503 1.00 0.63 H new ATOM 246 N ASN A 17 -28.460 30.376 13.853 1.00 0.49 N ATOM 247 CA ASN A 17 -28.045 30.881 15.197 1.00 0.46 C ATOM 248 C ASN A 17 -26.530 31.125 15.238 1.00 0.53 C ATOM 249 O ASN A 17 -25.739 30.253 14.931 1.00 0.63 O ATOM 250 CB ASN A 17 -28.451 29.778 16.183 1.00 0.49 C ATOM 251 CG ASN A 17 -29.908 29.977 16.616 1.00 0.33 C ATOM 252 OD1 ASN A 17 -30.659 30.683 15.970 1.00 0.35 O ATOM 253 ND2 ASN A 17 -30.347 29.382 17.688 1.00 0.38 N ATOM 0 H ASN A 17 -28.436 29.362 13.744 1.00 0.49 H new ATOM 0 HA ASN A 17 -28.516 31.833 15.441 1.00 0.46 H new ATOM 0 HB2 ASN A 17 -28.331 28.800 15.718 1.00 0.49 H new ATOM 0 HB3 ASN A 17 -27.797 29.799 17.055 1.00 0.49 H new ATOM 0 HD21 ASN A 17 -31.316 29.509 17.982 1.00 0.38 H new ATOM 0 HD22 ASN A 17 -29.722 28.789 18.234 1.00 0.38 H new ATOM 260 N LYS A 18 -26.130 32.307 15.625 1.00 0.52 N ATOM 261 CA LYS A 18 -24.672 32.636 15.709 1.00 0.60 C ATOM 262 C LYS A 18 -24.227 32.563 17.176 1.00 0.60 C ATOM 263 O LYS A 18 -25.035 32.279 18.040 1.00 0.57 O ATOM 264 CB LYS A 18 -24.576 34.080 15.191 1.00 0.58 C ATOM 265 CG LYS A 18 -24.971 34.140 13.712 1.00 0.64 C ATOM 266 CD LYS A 18 -25.736 35.439 13.441 1.00 0.63 C ATOM 267 CE LYS A 18 -27.156 35.332 14.014 1.00 0.56 C ATOM 268 NZ LYS A 18 -28.008 34.818 12.897 1.00 0.54 N ATOM 0 H LYS A 18 -26.756 33.068 15.890 1.00 0.52 H new ATOM 0 HA LYS A 18 -24.042 31.954 15.138 1.00 0.60 H new ATOM 0 HB2 LYS A 18 -25.229 34.728 15.776 1.00 0.58 H new ATOM 0 HB3 LYS A 18 -23.560 34.453 15.319 1.00 0.58 H new ATOM 0 HG2 LYS A 18 -24.081 34.092 13.084 1.00 0.64 H new ATOM 0 HG3 LYS A 18 -25.590 33.280 13.454 1.00 0.64 H new ATOM 0 HD2 LYS A 18 -25.213 36.281 13.894 1.00 0.63 H new ATOM 0 HD3 LYS A 18 -25.780 35.630 12.369 1.00 0.63 H new ATOM 0 HE2 LYS A 18 -27.183 34.657 14.869 1.00 0.56 H new ATOM 0 HE3 LYS A 18 -27.511 36.302 14.363 1.00 0.56 H new ATOM 0 HZ1 LYS A 18 -28.658 35.567 12.584 1.00 0.54 H new ATOM 0 HZ2 LYS A 18 -27.402 34.531 12.102 1.00 0.54 H new ATOM 0 HZ3 LYS A 18 -28.557 33.999 13.228 1.00 0.54 H new ATOM 282 N PRO A 19 -22.964 32.840 17.429 1.00 0.68 N ATOM 283 CA PRO A 19 -22.537 32.802 18.856 1.00 0.73 C ATOM 284 C PRO A 19 -23.351 33.809 19.715 1.00 0.65 C ATOM 285 O PRO A 19 -23.465 33.628 20.912 1.00 0.74 O ATOM 286 CB PRO A 19 -21.030 33.084 18.813 1.00 0.83 C ATOM 287 CG PRO A 19 -20.799 33.770 17.516 1.00 0.80 C ATOM 288 CD PRO A 19 -21.826 33.219 16.565 1.00 0.77 C ATOM 0 HA PRO A 19 -22.729 31.844 19.340 1.00 0.73 H new ATOM 0 HB2 PRO A 19 -20.723 33.711 19.650 1.00 0.83 H new ATOM 0 HB3 PRO A 19 -20.455 32.161 18.878 1.00 0.83 H new ATOM 0 HG2 PRO A 19 -20.905 34.850 17.622 1.00 0.80 H new ATOM 0 HG3 PRO A 19 -19.789 33.583 17.151 1.00 0.80 H new ATOM 0 HD2 PRO A 19 -22.120 33.962 15.824 1.00 0.77 H new ATOM 0 HD3 PRO A 19 -21.439 32.359 16.018 1.00 0.77 H new ATOM 296 N PRO A 20 -23.957 34.792 19.064 1.00 0.55 N ATOM 297 CA PRO A 20 -24.829 35.740 19.820 1.00 0.54 C ATOM 298 C PRO A 20 -26.205 35.812 19.138 1.00 0.48 C ATOM 299 O PRO A 20 -26.347 35.470 17.978 1.00 0.43 O ATOM 300 CB PRO A 20 -24.122 37.086 19.721 1.00 0.59 C ATOM 301 CG PRO A 20 -23.322 36.986 18.480 1.00 0.57 C ATOM 302 CD PRO A 20 -22.904 35.550 18.365 1.00 0.59 C ATOM 0 HA PRO A 20 -24.985 35.438 20.856 1.00 0.54 H new ATOM 0 HB2 PRO A 20 -24.836 37.908 19.669 1.00 0.59 H new ATOM 0 HB3 PRO A 20 -23.489 37.268 20.589 1.00 0.59 H new ATOM 0 HG2 PRO A 20 -23.908 37.291 17.613 1.00 0.57 H new ATOM 0 HG3 PRO A 20 -22.453 37.642 18.524 1.00 0.57 H new ATOM 0 HD2 PRO A 20 -22.823 35.244 17.322 1.00 0.59 H new ATOM 0 HD3 PRO A 20 -21.928 35.385 18.822 1.00 0.59 H new HETATM 310 N SEP A 21 -27.213 36.258 19.847 1.00 0.54 N HETATM 311 CA SEP A 21 -28.590 36.361 19.250 1.00 0.56 C HETATM 312 CB SEP A 21 -28.496 37.492 18.221 1.00 0.60 C HETATM 313 OG SEP A 21 -29.817 37.926 17.874 1.00 0.81 O HETATM 314 C SEP A 21 -28.999 35.037 18.578 1.00 0.46 C HETATM 315 O SEP A 21 -29.280 34.987 17.394 1.00 0.46 O HETATM 316 P SEP A 21 -30.113 38.577 16.431 1.00 1.11 P HETATM 317 O1P SEP A 21 -29.604 39.966 16.437 1.00 1.44 O HETATM 318 O2P SEP A 21 -29.656 37.626 15.391 1.00 1.13 O HETATM 319 O3P SEP A 21 -31.720 38.630 16.392 1.00 1.63 O HETATM 0 HB3 SEP A 21 -27.923 38.324 18.629 1.00 0.60 H new HETATM 0 HB2 SEP A 21 -27.968 37.147 17.332 1.00 0.60 H new HETATM 0 HA SEP A 21 -29.347 36.563 20.007 1.00 0.56 H new ATOM 325 N LYS A 22 -29.038 33.967 19.332 1.00 0.45 N ATOM 326 CA LYS A 22 -29.428 32.641 18.751 1.00 0.40 C ATOM 327 C LYS A 22 -30.958 32.526 18.673 1.00 0.40 C ATOM 328 O LYS A 22 -31.568 31.713 19.344 1.00 0.46 O ATOM 329 CB LYS A 22 -28.850 31.601 19.717 1.00 0.47 C ATOM 330 CG LYS A 22 -27.326 31.549 19.567 1.00 0.56 C ATOM 331 CD LYS A 22 -26.671 31.531 20.952 1.00 0.66 C ATOM 332 CE LYS A 22 -25.777 30.293 21.083 1.00 0.77 C ATOM 333 NZ LYS A 22 -26.697 29.191 21.491 1.00 0.97 N ATOM 0 H LYS A 22 -28.816 33.952 20.328 1.00 0.45 H new ATOM 0 HA LYS A 22 -29.052 32.504 17.737 1.00 0.40 H new ATOM 0 HB2 LYS A 22 -29.116 31.856 20.743 1.00 0.47 H new ATOM 0 HB3 LYS A 22 -29.279 30.621 19.511 1.00 0.47 H new ATOM 0 HG2 LYS A 22 -27.036 30.661 19.006 1.00 0.56 H new ATOM 0 HG3 LYS A 22 -26.977 32.412 19.000 1.00 0.56 H new ATOM 0 HD2 LYS A 22 -26.080 32.435 21.098 1.00 0.66 H new ATOM 0 HD3 LYS A 22 -27.437 31.522 21.727 1.00 0.66 H new ATOM 0 HE2 LYS A 22 -25.281 30.064 20.140 1.00 0.77 H new ATOM 0 HE3 LYS A 22 -24.994 30.449 21.826 1.00 0.77 H new ATOM 0 HZ1 LYS A 22 -26.256 28.274 21.277 1.00 0.97 H new ATOM 0 HZ2 LYS A 22 -26.884 29.255 22.512 1.00 0.97 H new ATOM 0 HZ3 LYS A 22 -27.592 29.275 20.969 1.00 0.97 H new ATOM 347 N THR A 23 -31.578 33.345 17.862 1.00 0.38 N ATOM 348 CA THR A 23 -33.072 33.305 17.738 1.00 0.43 C ATOM 349 C THR A 23 -33.514 33.105 16.273 1.00 0.42 C ATOM 350 O THR A 23 -34.681 32.900 15.999 1.00 0.51 O ATOM 351 CB THR A 23 -33.536 34.673 18.259 1.00 0.55 C ATOM 352 OG1 THR A 23 -33.326 34.742 19.665 1.00 0.72 O ATOM 353 CG2 THR A 23 -35.024 34.869 17.964 1.00 0.68 C ATOM 0 H THR A 23 -31.116 34.042 17.278 1.00 0.38 H new ATOM 0 HA THR A 23 -33.503 32.473 18.295 1.00 0.43 H new ATOM 0 HB THR A 23 -32.963 35.455 17.760 1.00 0.55 H new ATOM 0 HG1 THR A 23 -33.620 35.616 19.997 1.00 0.72 H new ATOM 0 HG21 THR A 23 -35.344 35.842 18.337 1.00 0.68 H new ATOM 0 HG22 THR A 23 -35.191 34.820 16.888 1.00 0.68 H new ATOM 0 HG23 THR A 23 -35.599 34.085 18.456 1.00 0.68 H new ATOM 361 N CYS A 24 -32.601 33.167 15.330 1.00 0.41 N ATOM 362 CA CYS A 24 -32.989 32.988 13.893 1.00 0.50 C ATOM 363 C CYS A 24 -33.297 31.516 13.584 1.00 0.53 C ATOM 364 O CYS A 24 -34.421 31.168 13.278 1.00 0.70 O ATOM 365 CB CYS A 24 -31.779 33.467 13.087 1.00 0.56 C ATOM 366 SG CYS A 24 -31.705 35.276 13.124 1.00 0.70 S ATOM 0 H CYS A 24 -31.608 33.333 15.493 1.00 0.41 H new ATOM 0 HA CYS A 24 -33.891 33.548 13.648 1.00 0.50 H new ATOM 0 HB2 CYS A 24 -30.863 33.047 13.502 1.00 0.56 H new ATOM 0 HB3 CYS A 24 -31.853 33.117 12.058 1.00 0.56 H new ATOM 0 HG CYS A 24 -30.714 35.685 12.389 1.00 0.70 H new ATOM 372 N LEU A 25 -32.311 30.652 13.651 1.00 0.44 N ATOM 373 CA LEU A 25 -32.554 29.209 13.353 1.00 0.52 C ATOM 374 C LEU A 25 -33.431 28.572 14.430 1.00 0.66 C ATOM 375 O LEU A 25 -34.608 28.345 14.232 1.00 0.93 O ATOM 376 CB LEU A 25 -31.169 28.549 13.356 1.00 0.39 C ATOM 377 CG LEU A 25 -30.908 27.893 12.004 1.00 0.61 C ATOM 378 CD1 LEU A 25 -29.550 27.188 12.032 1.00 0.75 C ATOM 379 CD2 LEU A 25 -32.005 26.866 11.716 1.00 0.82 C ATOM 0 H LEU A 25 -31.350 30.886 13.899 1.00 0.44 H new ATOM 0 HA LEU A 25 -33.070 29.084 12.401 1.00 0.52 H new ATOM 0 HB2 LEU A 25 -30.401 29.294 13.564 1.00 0.39 H new ATOM 0 HB3 LEU A 25 -31.113 27.804 14.149 1.00 0.39 H new ATOM 0 HG LEU A 25 -30.907 28.656 11.225 1.00 0.61 H new ATOM 0 HD11 LEU A 25 -29.363 26.719 11.066 1.00 0.75 H new ATOM 0 HD12 LEU A 25 -28.766 27.916 12.239 1.00 0.75 H new ATOM 0 HD13 LEU A 25 -29.552 26.426 12.811 1.00 0.75 H new ATOM 0 HD21 LEU A 25 -31.819 26.397 10.750 1.00 0.82 H new ATOM 0 HD22 LEU A 25 -32.004 26.104 12.496 1.00 0.82 H new ATOM 0 HD23 LEU A 25 -32.974 27.364 11.697 1.00 0.82 H new ATOM 391 N LYS A 26 -32.849 28.278 15.564 1.00 0.64 N ATOM 392 CA LYS A 26 -33.603 27.643 16.682 1.00 0.93 C ATOM 393 C LYS A 26 -34.373 26.396 16.201 1.00 1.13 C ATOM 394 O LYS A 26 -35.428 26.074 16.719 1.00 1.53 O ATOM 395 CB LYS A 26 -34.561 28.728 17.175 1.00 1.06 C ATOM 396 CG LYS A 26 -34.438 28.866 18.693 1.00 1.23 C ATOM 397 CD LYS A 26 -35.821 28.716 19.336 1.00 1.56 C ATOM 398 CE LYS A 26 -36.031 27.264 19.782 1.00 1.72 C ATOM 399 NZ LYS A 26 -36.895 26.647 18.731 1.00 1.79 N ATOM 0 H LYS A 26 -31.865 28.455 15.764 1.00 0.64 H new ATOM 0 HA LYS A 26 -32.940 27.293 17.473 1.00 0.93 H new ATOM 0 HB2 LYS A 26 -34.330 29.678 16.693 1.00 1.06 H new ATOM 0 HB3 LYS A 26 -35.586 28.474 16.904 1.00 1.06 H new ATOM 0 HG2 LYS A 26 -33.760 28.107 19.084 1.00 1.23 H new ATOM 0 HG3 LYS A 26 -34.011 29.836 18.947 1.00 1.23 H new ATOM 0 HD2 LYS A 26 -35.909 29.385 20.192 1.00 1.56 H new ATOM 0 HD3 LYS A 26 -36.596 29.004 18.625 1.00 1.56 H new ATOM 0 HE2 LYS A 26 -35.080 26.738 19.868 1.00 1.72 H new ATOM 0 HE3 LYS A 26 -36.510 27.219 20.760 1.00 1.72 H new ATOM 0 HZ1 LYS A 26 -37.065 25.648 18.964 1.00 1.79 H new ATOM 0 HZ2 LYS A 26 -37.803 27.152 18.688 1.00 1.79 H new ATOM 0 HZ3 LYS A 26 -36.419 26.711 17.809 1.00 1.79 H new ATOM 413 N GLU A 27 -33.849 25.691 15.224 1.00 0.94 N ATOM 414 CA GLU A 27 -34.543 24.465 14.717 1.00 1.19 C ATOM 415 C GLU A 27 -33.848 23.210 15.260 1.00 0.97 C ATOM 416 O GLU A 27 -34.357 22.542 16.140 1.00 1.09 O ATOM 417 CB GLU A 27 -34.424 24.536 13.188 1.00 1.42 C ATOM 418 CG GLU A 27 -35.501 25.476 12.626 1.00 1.76 C ATOM 419 CD GLU A 27 -36.883 24.841 12.799 1.00 2.76 C ATOM 420 OE1 GLU A 27 -37.208 23.953 12.028 1.00 3.12 O ATOM 421 OE2 GLU A 27 -37.593 25.255 13.701 1.00 3.49 O ATOM 0 H GLU A 27 -32.970 25.913 14.757 1.00 0.94 H new ATOM 0 HA GLU A 27 -35.584 24.416 15.035 1.00 1.19 H new ATOM 0 HB2 GLU A 27 -33.433 24.894 12.907 1.00 1.42 H new ATOM 0 HB3 GLU A 27 -34.537 23.541 12.759 1.00 1.42 H new ATOM 0 HG2 GLU A 27 -35.464 26.436 13.141 1.00 1.76 H new ATOM 0 HG3 GLU A 27 -35.310 25.673 11.571 1.00 1.76 H new ATOM 428 N GLU A 28 -32.683 22.894 14.750 1.00 0.77 N ATOM 429 CA GLU A 28 -31.940 21.692 15.242 1.00 0.68 C ATOM 430 C GLU A 28 -30.708 22.125 16.058 1.00 0.62 C ATOM 431 O GLU A 28 -30.282 21.429 16.961 1.00 0.73 O ATOM 432 CB GLU A 28 -31.545 20.910 13.974 1.00 0.84 C ATOM 433 CG GLU A 28 -30.267 21.489 13.339 1.00 0.93 C ATOM 434 CD GLU A 28 -30.629 22.624 12.379 1.00 0.99 C ATOM 435 OE1 GLU A 28 -30.743 23.750 12.839 1.00 1.22 O ATOM 436 OE2 GLU A 28 -30.781 22.349 11.200 1.00 1.40 O ATOM 0 H GLU A 28 -32.213 23.418 14.012 1.00 0.77 H new ATOM 0 HA GLU A 28 -32.540 21.073 15.909 1.00 0.68 H new ATOM 0 HB2 GLU A 28 -31.387 19.861 14.225 1.00 0.84 H new ATOM 0 HB3 GLU A 28 -32.361 20.946 13.252 1.00 0.84 H new ATOM 0 HG2 GLU A 28 -29.599 21.859 14.117 1.00 0.93 H new ATOM 0 HG3 GLU A 28 -29.730 20.706 12.804 1.00 0.93 H new ATOM 443 N MET A 29 -30.140 23.270 15.751 1.00 0.61 N ATOM 444 CA MET A 29 -28.946 23.752 16.513 1.00 0.67 C ATOM 445 C MET A 29 -29.337 24.922 17.426 1.00 0.62 C ATOM 446 O MET A 29 -30.247 25.676 17.127 1.00 0.67 O ATOM 447 CB MET A 29 -27.948 24.210 15.444 1.00 0.77 C ATOM 448 CG MET A 29 -27.126 23.013 14.962 1.00 1.30 C ATOM 449 SD MET A 29 -25.498 23.580 14.409 1.00 1.39 S ATOM 450 CE MET A 29 -24.873 21.972 13.863 1.00 2.16 C ATOM 0 H MET A 29 -30.454 23.890 15.005 1.00 0.61 H new ATOM 0 HA MET A 29 -28.525 22.978 17.154 1.00 0.67 H new ATOM 0 HB2 MET A 29 -28.479 24.660 14.605 1.00 0.77 H new ATOM 0 HB3 MET A 29 -27.289 24.976 15.852 1.00 0.77 H new ATOM 0 HG2 MET A 29 -27.015 22.287 15.767 1.00 1.30 H new ATOM 0 HG3 MET A 29 -27.643 22.508 14.146 1.00 1.30 H new ATOM 0 HE1 MET A 29 -24.067 22.120 13.144 1.00 2.16 H new ATOM 0 HE2 MET A 29 -24.496 21.418 14.722 1.00 2.16 H new ATOM 0 HE3 MET A 29 -25.679 21.409 13.393 1.00 2.16 H new ATOM 460 N ALA A 30 -28.657 25.077 18.534 1.00 0.73 N ATOM 461 CA ALA A 30 -28.988 26.196 19.471 1.00 0.75 C ATOM 462 C ALA A 30 -27.878 27.257 19.459 1.00 0.76 C ATOM 463 O ALA A 30 -28.200 28.418 19.268 1.00 0.96 O ATOM 464 CB ALA A 30 -29.097 25.539 20.849 1.00 1.15 C ATOM 465 OXT ALA A 30 -26.726 26.895 19.649 1.00 1.37 O ATOM 0 H ALA A 30 -27.887 24.478 18.831 1.00 0.73 H new ATOM 0 HA ALA A 30 -29.908 26.708 19.190 1.00 0.75 H new ATOM 0 HB1 ALA A 30 -29.339 26.296 21.595 1.00 1.15 H new ATOM 0 HB2 ALA A 30 -29.883 24.784 20.831 1.00 1.15 H new ATOM 0 HB3 ALA A 30 -28.147 25.069 21.104 1.00 1.15 H new TER 471 ALA A 30