USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, 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 H2 : A 15 SEP N : A 14 LYS C :(H bumps) 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 6 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 140:sc= 1.12 USER MOD Set 1.3: A 29 MET CE :methyl -177:sc= -3.36 (180deg=-3.52) USER MOD Set 2.1: A 4 SER OG : rot -53:sc= 1.05 USER MOD Set 2.2: A 22 LYS NZ :NH3+ 166:sc= 2.26 (180deg=0.903) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -132:sc= 1.24 (180deg=-0.0969) USER MOD Single : A 3 SER OG : rot 180:sc= -0.125 USER MOD Single : A 8 SER OG : rot -47:sc= 0.385 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.456 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -3.86! C(o=-3.9!,f=-13!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 73:sc= 0.658 USER MOD Single : A 24 CYS SG : rot 160:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= 2.12 (180deg=-0.0594) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.259 21.858 17.769 1.00 2.12 N ATOM 2 CA MET A 1 -13.143 23.324 18.051 1.00 1.74 C ATOM 3 C MET A 1 -14.433 23.850 18.699 1.00 1.15 C ATOM 4 O MET A 1 -15.434 23.160 18.751 1.00 1.27 O ATOM 5 CB MET A 1 -12.906 23.988 16.684 1.00 2.27 C ATOM 6 CG MET A 1 -14.141 23.823 15.787 1.00 2.39 C ATOM 7 SD MET A 1 -13.917 22.386 14.710 1.00 3.28 S ATOM 8 CE MET A 1 -15.664 22.122 14.317 1.00 3.85 C ATOM 0 H1 MET A 1 -12.408 21.370 18.114 1.00 2.12 H new ATOM 0 H2 MET A 1 -14.097 21.477 18.252 1.00 2.12 H new ATOM 0 H3 MET A 1 -13.352 21.708 16.744 1.00 2.12 H new ATOM 0 HA MET A 1 -12.333 23.542 18.747 1.00 1.74 H new ATOM 0 HB2 MET A 1 -12.687 25.047 16.820 1.00 2.27 H new ATOM 0 HB3 MET A 1 -12.036 23.542 16.202 1.00 2.27 H new ATOM 0 HG2 MET A 1 -15.034 23.696 16.399 1.00 2.39 H new ATOM 0 HG3 MET A 1 -14.290 24.721 15.187 1.00 2.39 H new ATOM 0 HE1 MET A 1 -15.761 21.266 13.650 1.00 3.85 H new ATOM 0 HE2 MET A 1 -16.219 21.931 15.236 1.00 3.85 H new ATOM 0 HE3 MET A 1 -16.065 23.010 13.828 1.00 3.85 H new ATOM 20 N ILE A 2 -14.416 25.066 19.187 1.00 0.98 N ATOM 21 CA ILE A 2 -15.642 25.636 19.827 1.00 0.78 C ATOM 22 C ILE A 2 -16.428 26.471 18.805 1.00 0.72 C ATOM 23 O ILE A 2 -15.932 27.447 18.273 1.00 1.07 O ATOM 24 CB ILE A 2 -15.125 26.514 20.979 1.00 1.36 C ATOM 25 CG1 ILE A 2 -14.697 25.623 22.155 1.00 1.54 C ATOM 26 CG2 ILE A 2 -16.227 27.475 21.445 1.00 1.79 C ATOM 27 CD1 ILE A 2 -15.889 24.798 22.653 1.00 1.79 C ATOM 0 H ILE A 2 -13.607 25.688 19.170 1.00 0.98 H new ATOM 0 HA ILE A 2 -16.320 24.864 20.189 1.00 0.78 H new ATOM 0 HB ILE A 2 -14.271 27.092 20.626 1.00 1.36 H new ATOM 0 HG12 ILE A 2 -13.890 24.959 21.844 1.00 1.54 H new ATOM 0 HG13 ILE A 2 -14.308 26.239 22.965 1.00 1.54 H new ATOM 0 HG21 ILE A 2 -15.851 28.092 22.261 1.00 1.79 H new ATOM 0 HG22 ILE A 2 -16.527 28.115 20.615 1.00 1.79 H new ATOM 0 HG23 ILE A 2 -17.087 26.902 21.791 1.00 1.79 H new ATOM 0 HD11 ILE A 2 -15.574 24.170 23.487 1.00 1.79 H new ATOM 0 HD12 ILE A 2 -16.683 25.468 22.983 1.00 1.79 H new ATOM 0 HD13 ILE A 2 -16.259 24.168 21.844 1.00 1.79 H new ATOM 39 N SER A 3 -17.649 26.089 18.530 1.00 0.58 N ATOM 40 CA SER A 3 -18.479 26.852 17.547 1.00 0.59 C ATOM 41 C SER A 3 -19.959 26.809 17.951 1.00 0.55 C ATOM 42 O SER A 3 -20.323 26.214 18.947 1.00 0.61 O ATOM 43 CB SER A 3 -18.266 26.144 16.207 1.00 0.68 C ATOM 44 OG SER A 3 -18.943 26.864 15.182 1.00 0.90 O ATOM 0 H SER A 3 -18.109 25.279 18.945 1.00 0.58 H new ATOM 0 HA SER A 3 -18.195 27.903 17.500 1.00 0.59 H new ATOM 0 HB2 SER A 3 -17.202 26.081 15.981 1.00 0.68 H new ATOM 0 HB3 SER A 3 -18.642 25.122 16.259 1.00 0.68 H new ATOM 0 HG SER A 3 -18.807 26.414 14.322 1.00 0.90 H new ATOM 50 N SER A 4 -20.811 27.437 17.183 1.00 0.52 N ATOM 51 CA SER A 4 -22.270 27.437 17.517 1.00 0.57 C ATOM 52 C SER A 4 -23.123 27.336 16.246 1.00 0.53 C ATOM 53 O SER A 4 -24.268 27.749 16.231 1.00 0.62 O ATOM 54 CB SER A 4 -22.509 28.779 18.214 1.00 0.71 C ATOM 55 OG SER A 4 -23.022 28.553 19.525 1.00 0.54 O ATOM 0 H SER A 4 -20.561 27.951 16.338 1.00 0.52 H new ATOM 0 HA SER A 4 -22.545 26.587 18.142 1.00 0.57 H new ATOM 0 HB2 SER A 4 -21.578 29.342 18.269 1.00 0.71 H new ATOM 0 HB3 SER A 4 -23.211 29.380 17.636 1.00 0.71 H new ATOM 0 HG SER A 4 -23.808 27.970 19.473 1.00 0.54 H new ATOM 61 N VAL A 5 -22.585 26.792 15.181 1.00 0.45 N ATOM 62 CA VAL A 5 -23.378 26.678 13.918 1.00 0.43 C ATOM 63 C VAL A 5 -23.110 25.333 13.235 1.00 0.42 C ATOM 64 O VAL A 5 -21.978 24.952 12.999 1.00 0.50 O ATOM 65 CB VAL A 5 -22.903 27.826 13.018 1.00 0.42 C ATOM 66 CG1 VAL A 5 -23.909 28.030 11.885 1.00 0.44 C ATOM 67 CG2 VAL A 5 -22.790 29.128 13.821 1.00 0.46 C ATOM 0 H VAL A 5 -21.635 26.424 15.132 1.00 0.45 H new ATOM 0 HA VAL A 5 -24.448 26.734 14.116 1.00 0.43 H new ATOM 0 HB VAL A 5 -21.924 27.570 12.614 1.00 0.42 H new ATOM 0 HG11 VAL A 5 -23.574 28.845 11.244 1.00 0.44 H new ATOM 0 HG12 VAL A 5 -23.986 27.115 11.298 1.00 0.44 H new ATOM 0 HG13 VAL A 5 -24.885 28.276 12.305 1.00 0.44 H new ATOM 0 HG21 VAL A 5 -22.452 29.931 13.166 1.00 0.46 H new ATOM 0 HG22 VAL A 5 -23.764 29.385 14.237 1.00 0.46 H new ATOM 0 HG23 VAL A 5 -22.073 28.995 14.631 1.00 0.46 H new ATOM 77 N CYS A 6 -24.154 24.628 12.899 1.00 0.46 N ATOM 78 CA CYS A 6 -23.997 23.311 12.209 1.00 0.48 C ATOM 79 C CYS A 6 -24.325 23.465 10.718 1.00 0.44 C ATOM 80 O CYS A 6 -24.308 24.559 10.182 1.00 0.41 O ATOM 81 CB CYS A 6 -25.009 22.387 12.890 1.00 0.59 C ATOM 82 SG CYS A 6 -24.549 22.151 14.625 1.00 0.79 S ATOM 0 H CYS A 6 -25.119 24.908 13.073 1.00 0.46 H new ATOM 0 HA CYS A 6 -22.982 22.920 12.277 1.00 0.48 H new ATOM 0 HB2 CYS A 6 -26.009 22.816 12.824 1.00 0.59 H new ATOM 0 HB3 CYS A 6 -25.040 21.425 12.378 1.00 0.59 H new ATOM 0 HG CYS A 6 -25.412 21.368 15.200 1.00 0.79 H new ATOM 88 N VAL A 7 -24.625 22.382 10.044 1.00 0.45 N ATOM 89 CA VAL A 7 -24.962 22.469 8.589 1.00 0.41 C ATOM 90 C VAL A 7 -26.038 21.433 8.228 1.00 0.41 C ATOM 91 O VAL A 7 -26.295 20.507 8.974 1.00 0.45 O ATOM 92 CB VAL A 7 -23.657 22.166 7.833 1.00 0.46 C ATOM 93 CG1 VAL A 7 -23.851 22.437 6.339 1.00 0.46 C ATOM 94 CG2 VAL A 7 -22.523 23.055 8.354 1.00 0.52 C ATOM 0 H VAL A 7 -24.651 21.442 10.438 1.00 0.45 H new ATOM 0 HA VAL A 7 -25.357 23.451 8.329 1.00 0.41 H new ATOM 0 HB VAL A 7 -23.399 21.119 7.992 1.00 0.46 H new ATOM 0 HG11 VAL A 7 -22.925 22.221 5.807 1.00 0.46 H new ATOM 0 HG12 VAL A 7 -24.647 21.800 5.954 1.00 0.46 H new ATOM 0 HG13 VAL A 7 -24.119 23.483 6.191 1.00 0.46 H new ATOM 0 HG21 VAL A 7 -21.605 22.830 7.810 1.00 0.52 H new ATOM 0 HG22 VAL A 7 -22.785 24.103 8.206 1.00 0.52 H new ATOM 0 HG23 VAL A 7 -22.371 22.865 9.417 1.00 0.52 H new ATOM 104 N SER A 8 -26.657 21.588 7.081 1.00 0.40 N ATOM 105 CA SER A 8 -27.718 20.627 6.627 1.00 0.43 C ATOM 106 C SER A 8 -28.784 20.403 7.718 1.00 0.41 C ATOM 107 O SER A 8 -29.305 19.314 7.871 1.00 0.47 O ATOM 108 CB SER A 8 -26.966 19.329 6.326 1.00 0.52 C ATOM 109 OG SER A 8 -27.837 18.418 5.667 1.00 0.58 O ATOM 0 H SER A 8 -26.470 22.350 6.430 1.00 0.40 H new ATOM 0 HA SER A 8 -28.259 21.005 5.759 1.00 0.43 H new ATOM 0 HB2 SER A 8 -26.098 19.536 5.700 1.00 0.52 H new ATOM 0 HB3 SER A 8 -26.594 18.889 7.251 1.00 0.52 H new ATOM 0 HG SER A 8 -28.695 18.385 6.140 1.00 0.58 H new ATOM 115 N SER A 9 -29.116 21.426 8.468 1.00 0.35 N ATOM 116 CA SER A 9 -30.153 21.273 9.541 1.00 0.37 C ATOM 117 C SER A 9 -30.692 22.643 9.970 1.00 0.32 C ATOM 118 O SER A 9 -31.886 22.852 10.059 1.00 0.34 O ATOM 119 CB SER A 9 -29.432 20.590 10.705 1.00 0.44 C ATOM 120 OG SER A 9 -30.375 20.285 11.726 1.00 0.49 O ATOM 0 H SER A 9 -28.715 22.360 8.385 1.00 0.35 H new ATOM 0 HA SER A 9 -31.010 20.693 9.198 1.00 0.37 H new ATOM 0 HB2 SER A 9 -28.943 19.679 10.361 1.00 0.44 H new ATOM 0 HB3 SER A 9 -28.651 21.242 11.097 1.00 0.44 H new ATOM 0 HG SER A 9 -30.171 19.405 12.107 1.00 0.49 H new ATOM 126 N TYR A 10 -29.812 23.570 10.239 1.00 0.28 N ATOM 127 CA TYR A 10 -30.244 24.939 10.670 1.00 0.25 C ATOM 128 C TYR A 10 -30.927 25.716 9.527 1.00 0.21 C ATOM 129 O TYR A 10 -31.317 25.155 8.519 1.00 0.23 O ATOM 130 CB TYR A 10 -28.953 25.639 11.122 1.00 0.26 C ATOM 131 CG TYR A 10 -27.967 25.819 9.981 1.00 0.24 C ATOM 132 CD1 TYR A 10 -28.197 25.256 8.714 1.00 0.26 C ATOM 133 CD2 TYR A 10 -26.807 26.559 10.209 1.00 0.30 C ATOM 134 CE1 TYR A 10 -27.267 25.437 7.690 1.00 0.26 C ATOM 135 CE2 TYR A 10 -25.879 26.738 9.184 1.00 0.33 C ATOM 136 CZ TYR A 10 -26.107 26.178 7.924 1.00 0.28 C ATOM 137 OH TYR A 10 -25.187 26.356 6.912 1.00 0.34 O ATOM 0 H TYR A 10 -28.802 23.440 10.179 1.00 0.28 H new ATOM 0 HA TYR A 10 -30.987 24.889 11.466 1.00 0.25 H new ATOM 0 HB2 TYR A 10 -29.199 26.613 11.544 1.00 0.26 H new ATOM 0 HB3 TYR A 10 -28.485 25.057 11.916 1.00 0.26 H new ATOM 0 HD1 TYR A 10 -29.094 24.683 8.533 1.00 0.26 H new ATOM 0 HD2 TYR A 10 -26.627 26.994 11.181 1.00 0.30 H new ATOM 0 HE1 TYR A 10 -27.444 25.004 6.717 1.00 0.26 H new ATOM 0 HE2 TYR A 10 -24.981 27.311 9.364 1.00 0.33 H new ATOM 0 HH TYR A 10 -25.647 26.351 6.047 1.00 0.34 H new ATOM 147 N ARG A 11 -31.082 27.009 9.690 1.00 0.20 N ATOM 148 CA ARG A 11 -31.747 27.840 8.634 1.00 0.19 C ATOM 149 C ARG A 11 -30.739 28.285 7.555 1.00 0.18 C ATOM 150 O ARG A 11 -31.123 28.708 6.480 1.00 0.23 O ATOM 151 CB ARG A 11 -32.297 29.073 9.371 1.00 0.22 C ATOM 152 CG ARG A 11 -33.066 28.658 10.633 1.00 0.23 C ATOM 153 CD ARG A 11 -34.353 27.922 10.247 1.00 0.28 C ATOM 154 NE ARG A 11 -34.464 26.818 11.242 1.00 0.31 N ATOM 155 CZ ARG A 11 -35.310 26.902 12.233 1.00 0.31 C ATOM 156 NH1 ARG A 11 -35.325 27.959 12.993 1.00 0.33 N ATOM 157 NH2 ARG A 11 -36.141 25.928 12.465 1.00 0.39 N ATOM 0 H ARG A 11 -30.775 27.527 10.513 1.00 0.20 H new ATOM 0 HA ARG A 11 -32.527 27.275 8.124 1.00 0.19 H new ATOM 0 HB2 ARG A 11 -31.476 29.736 9.642 1.00 0.22 H new ATOM 0 HB3 ARG A 11 -32.955 29.635 8.708 1.00 0.22 H new ATOM 0 HG2 ARG A 11 -32.442 28.015 11.253 1.00 0.23 H new ATOM 0 HG3 ARG A 11 -33.306 29.539 11.228 1.00 0.23 H new ATOM 0 HD2 ARG A 11 -35.218 28.584 10.291 1.00 0.28 H new ATOM 0 HD3 ARG A 11 -34.299 27.535 9.229 1.00 0.28 H new ATOM 0 HE ARG A 11 -33.875 25.991 11.148 1.00 0.31 H new ATOM 0 HH11 ARG A 11 -34.675 28.724 12.815 1.00 0.33 H new ATOM 0 HH12 ARG A 11 -35.987 28.022 13.766 1.00 0.33 H new ATOM 0 HH21 ARG A 11 -36.132 25.098 11.872 1.00 0.39 H new ATOM 0 HH22 ARG A 11 -36.801 25.995 13.239 1.00 0.39 H new ATOM 171 N GLY A 12 -29.461 28.208 7.839 1.00 0.18 N ATOM 172 CA GLY A 12 -28.431 28.640 6.846 1.00 0.20 C ATOM 173 C GLY A 12 -27.347 29.427 7.577 1.00 0.20 C ATOM 174 O GLY A 12 -27.638 30.320 8.346 1.00 0.23 O ATOM 0 H GLY A 12 -29.086 27.862 8.722 1.00 0.18 H new ATOM 0 HA2 GLY A 12 -27.998 27.772 6.349 1.00 0.20 H new ATOM 0 HA3 GLY A 12 -28.888 29.256 6.071 1.00 0.20 H new ATOM 178 N ARG A 13 -26.097 29.106 7.349 1.00 0.22 N ATOM 179 CA ARG A 13 -24.990 29.846 8.039 1.00 0.26 C ATOM 180 C ARG A 13 -25.120 31.355 7.782 1.00 0.28 C ATOM 181 O ARG A 13 -24.665 32.167 8.565 1.00 0.33 O ATOM 182 CB ARG A 13 -23.689 29.296 7.446 1.00 0.32 C ATOM 183 CG ARG A 13 -23.134 28.222 8.381 1.00 0.35 C ATOM 184 CD ARG A 13 -21.622 28.383 8.522 1.00 0.44 C ATOM 185 NE ARG A 13 -21.092 26.992 8.456 1.00 0.51 N ATOM 186 CZ ARG A 13 -20.798 26.350 9.552 1.00 0.56 C ATOM 187 NH1 ARG A 13 -21.737 25.757 10.233 1.00 0.57 N ATOM 188 NH2 ARG A 13 -19.564 26.300 9.961 1.00 0.67 N ATOM 0 H ARG A 13 -25.794 28.365 6.717 1.00 0.22 H new ATOM 0 HA ARG A 13 -25.018 29.708 9.120 1.00 0.26 H new ATOM 0 HB2 ARG A 13 -23.873 28.876 6.457 1.00 0.32 H new ATOM 0 HB3 ARG A 13 -22.963 30.099 7.321 1.00 0.32 H new ATOM 0 HG2 ARG A 13 -23.609 28.299 9.359 1.00 0.35 H new ATOM 0 HG3 ARG A 13 -23.368 27.232 7.990 1.00 0.35 H new ATOM 0 HD2 ARG A 13 -21.212 29.002 7.724 1.00 0.44 H new ATOM 0 HD3 ARG A 13 -21.360 28.863 9.465 1.00 0.44 H new ATOM 0 HE ARG A 13 -20.959 26.541 7.551 1.00 0.51 H new ATOM 0 HH11 ARG A 13 -22.703 25.795 9.909 1.00 0.57 H new ATOM 0 HH12 ARG A 13 -21.506 25.255 11.090 1.00 0.57 H new ATOM 0 HH21 ARG A 13 -18.830 26.762 9.425 1.00 0.67 H new ATOM 0 HH22 ARG A 13 -19.331 25.799 10.818 1.00 0.67 H new ATOM 202 N LYS A 14 -25.776 31.729 6.707 1.00 0.27 N ATOM 203 CA LYS A 14 -25.986 33.178 6.407 1.00 0.31 C ATOM 204 C LYS A 14 -26.876 33.772 7.498 1.00 0.33 C ATOM 205 O LYS A 14 -26.593 34.809 8.066 1.00 0.41 O ATOM 206 CB LYS A 14 -26.716 33.214 5.056 1.00 0.31 C ATOM 207 CG LYS A 14 -25.974 32.360 4.019 1.00 0.30 C ATOM 208 CD LYS A 14 -26.946 31.962 2.904 1.00 0.34 C ATOM 209 CE LYS A 14 -26.168 31.698 1.609 1.00 0.47 C ATOM 210 NZ LYS A 14 -26.402 32.906 0.762 1.00 0.95 N ATOM 0 H LYS A 14 -26.176 31.087 6.023 1.00 0.27 H new ATOM 0 HA LYS A 14 -25.055 33.744 6.371 1.00 0.31 H new ATOM 0 HB2 LYS A 14 -27.735 32.846 5.177 1.00 0.31 H new ATOM 0 HB3 LYS A 14 -26.789 34.243 4.703 1.00 0.31 H new ATOM 0 HG2 LYS A 14 -25.135 32.918 3.604 1.00 0.30 H new ATOM 0 HG3 LYS A 14 -25.561 31.469 4.493 1.00 0.30 H new ATOM 0 HD2 LYS A 14 -27.501 31.070 3.194 1.00 0.34 H new ATOM 0 HD3 LYS A 14 -27.677 32.755 2.745 1.00 0.34 H new ATOM 0 HE2 LYS A 14 -25.106 31.556 1.809 1.00 0.47 H new ATOM 0 HE3 LYS A 14 -26.522 30.794 1.113 1.00 0.47 H new ATOM 0 HZ1 LYS A 14 -25.900 32.798 -0.142 1.00 0.95 H new ATOM 0 HZ2 LYS A 14 -27.421 33.012 0.582 1.00 0.95 H new ATOM 0 HZ3 LYS A 14 -26.048 33.750 1.256 1.00 0.95 H new HETATM 224 N SEP A 15 -27.945 33.087 7.795 1.00 0.30 N HETATM 225 CA SEP A 15 -28.891 33.541 8.858 1.00 0.35 C HETATM 226 CB SEP A 15 -30.091 34.122 8.111 1.00 0.42 C HETATM 227 OG SEP A 15 -29.766 35.431 7.628 1.00 0.51 O HETATM 228 C SEP A 15 -29.315 32.335 9.710 1.00 0.31 C HETATM 229 O SEP A 15 -30.388 31.786 9.541 1.00 0.43 O HETATM 230 P SEP A 15 -29.871 36.714 8.598 1.00 0.39 P HETATM 231 O1P SEP A 15 -31.240 36.761 9.156 1.00 0.61 O HETATM 232 O2P SEP A 15 -28.704 36.702 9.508 1.00 0.41 O HETATM 233 O3P SEP A 15 -29.700 37.943 7.575 1.00 0.59 O HETATM 0 HB3 SEP A 15 -30.363 33.473 7.279 1.00 0.42 H new HETATM 0 HB2 SEP A 15 -30.956 34.171 8.773 1.00 0.42 H new HETATM 0 HA SEP A 15 -28.447 34.277 9.528 1.00 0.35 H new ATOM 239 N GLY A 16 -28.468 31.916 10.614 1.00 0.23 N ATOM 240 CA GLY A 16 -28.791 30.744 11.480 1.00 0.21 C ATOM 241 C GLY A 16 -28.490 31.094 12.939 1.00 0.20 C ATOM 242 O GLY A 16 -28.513 32.247 13.328 1.00 0.27 O ATOM 0 H GLY A 16 -27.557 32.340 10.791 1.00 0.23 H new ATOM 0 HA2 GLY A 16 -29.841 30.473 11.368 1.00 0.21 H new ATOM 0 HA3 GLY A 16 -28.204 29.878 11.173 1.00 0.21 H new ATOM 246 N ASN A 17 -28.201 30.110 13.751 1.00 0.20 N ATOM 247 CA ASN A 17 -27.894 30.395 15.185 1.00 0.20 C ATOM 248 C ASN A 17 -26.452 30.900 15.328 1.00 0.21 C ATOM 249 O ASN A 17 -25.510 30.129 15.319 1.00 0.30 O ATOM 250 CB ASN A 17 -28.071 29.056 15.915 1.00 0.23 C ATOM 251 CG ASN A 17 -29.107 29.200 17.034 1.00 0.25 C ATOM 252 OD1 ASN A 17 -29.981 30.042 16.969 1.00 0.31 O ATOM 253 ND2 ASN A 17 -29.055 28.401 18.063 1.00 0.38 N ATOM 0 H ASN A 17 -28.164 29.126 13.485 1.00 0.20 H new ATOM 0 HA ASN A 17 -28.545 31.167 15.596 1.00 0.20 H new ATOM 0 HB2 ASN A 17 -28.390 28.288 15.210 1.00 0.23 H new ATOM 0 HB3 ASN A 17 -27.117 28.731 16.331 1.00 0.23 H new ATOM 0 HD21 ASN A 17 -29.746 28.484 18.809 1.00 0.38 H new ATOM 0 HD22 ASN A 17 -28.323 27.693 18.122 1.00 0.38 H new ATOM 260 N LYS A 18 -26.274 32.189 15.464 1.00 0.23 N ATOM 261 CA LYS A 18 -24.893 32.751 15.618 1.00 0.26 C ATOM 262 C LYS A 18 -24.382 32.486 17.044 1.00 0.29 C ATOM 263 O LYS A 18 -25.068 31.871 17.843 1.00 0.33 O ATOM 264 CB LYS A 18 -25.049 34.260 15.369 1.00 0.29 C ATOM 265 CG LYS A 18 -24.886 34.564 13.873 1.00 0.35 C ATOM 266 CD LYS A 18 -23.473 35.090 13.599 1.00 0.38 C ATOM 267 CE LYS A 18 -23.349 36.530 14.111 1.00 0.49 C ATOM 268 NZ LYS A 18 -21.955 36.945 13.773 1.00 0.75 N ATOM 0 H LYS A 18 -27.025 32.880 15.475 1.00 0.23 H new ATOM 0 HA LYS A 18 -24.177 32.301 14.931 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -26.028 34.594 15.712 1.00 0.29 H new ATOM 0 HB3 LYS A 18 -24.305 34.811 15.944 1.00 0.29 H new ATOM 0 HG2 LYS A 18 -25.068 33.663 13.288 1.00 0.35 H new ATOM 0 HG3 LYS A 18 -25.625 35.302 13.560 1.00 0.35 H new ATOM 0 HD2 LYS A 18 -22.736 34.454 14.090 1.00 0.38 H new ATOM 0 HD3 LYS A 18 -23.262 35.054 12.530 1.00 0.38 H new ATOM 0 HE2 LYS A 18 -24.081 37.182 13.634 1.00 0.49 H new ATOM 0 HE3 LYS A 18 -23.527 36.583 15.185 1.00 0.49 H new ATOM 0 HZ1 LYS A 18 -21.796 37.922 14.093 1.00 0.75 H new ATOM 0 HZ2 LYS A 18 -21.280 36.311 14.246 1.00 0.75 H new ATOM 0 HZ3 LYS A 18 -21.817 36.892 12.744 1.00 0.75 H new ATOM 282 N PRO A 19 -23.192 32.961 17.332 1.00 0.33 N ATOM 283 CA PRO A 19 -22.672 32.733 18.706 1.00 0.39 C ATOM 284 C PRO A 19 -23.458 33.548 19.769 1.00 0.39 C ATOM 285 O PRO A 19 -23.575 33.100 20.894 1.00 0.45 O ATOM 286 CB PRO A 19 -21.183 33.088 18.612 1.00 0.47 C ATOM 287 CG PRO A 19 -21.055 33.974 17.424 1.00 0.45 C ATOM 288 CD PRO A 19 -22.163 33.591 16.481 1.00 0.37 C ATOM 0 HA PRO A 19 -22.802 31.706 19.046 1.00 0.39 H new ATOM 0 HB2 PRO A 19 -20.843 33.594 19.516 1.00 0.47 H new ATOM 0 HB3 PRO A 19 -20.573 32.192 18.500 1.00 0.47 H new ATOM 0 HG2 PRO A 19 -21.136 35.022 17.712 1.00 0.45 H new ATOM 0 HG3 PRO A 19 -20.082 33.848 16.950 1.00 0.45 H new ATOM 0 HD2 PRO A 19 -22.560 34.464 15.964 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -21.808 32.901 15.715 1.00 0.37 H new ATOM 296 N PRO A 20 -24.024 34.680 19.375 1.00 0.36 N ATOM 297 CA PRO A 20 -24.844 35.451 20.362 1.00 0.39 C ATOM 298 C PRO A 20 -26.243 35.731 19.788 1.00 0.35 C ATOM 299 O PRO A 20 -26.475 35.594 18.601 1.00 0.31 O ATOM 300 CB PRO A 20 -24.086 36.758 20.554 1.00 0.48 C ATOM 301 CG PRO A 20 -23.326 36.930 19.295 1.00 0.48 C ATOM 302 CD PRO A 20 -22.976 35.552 18.821 1.00 0.43 C ATOM 0 HA PRO A 20 -24.984 34.909 21.297 1.00 0.39 H new ATOM 0 HB2 PRO A 20 -24.767 37.592 20.724 1.00 0.48 H new ATOM 0 HB3 PRO A 20 -23.421 36.709 21.416 1.00 0.48 H new ATOM 0 HG2 PRO A 20 -23.922 37.457 18.550 1.00 0.48 H new ATOM 0 HG3 PRO A 20 -22.427 37.523 19.462 1.00 0.48 H new ATOM 0 HD2 PRO A 20 -22.956 35.502 17.732 1.00 0.43 H new ATOM 0 HD3 PRO A 20 -21.988 35.253 19.172 1.00 0.43 H new HETATM 310 N SEP A 21 -27.164 36.139 20.630 1.00 0.39 N HETATM 311 CA SEP A 21 -28.563 36.453 20.172 1.00 0.39 C HETATM 312 CB SEP A 21 -28.465 37.829 19.507 1.00 0.44 C HETATM 313 OG SEP A 21 -29.753 38.457 19.535 1.00 0.47 O HETATM 314 C SEP A 21 -29.082 35.401 19.175 1.00 0.33 C HETATM 315 O SEP A 21 -29.568 35.730 18.106 1.00 0.33 O HETATM 316 P SEP A 21 -30.083 39.696 18.563 1.00 0.56 P HETATM 317 O1P SEP A 21 -29.413 40.901 19.102 1.00 1.00 O HETATM 318 O2P SEP A 21 -29.828 39.271 17.168 1.00 0.97 O HETATM 319 O3P SEP A 21 -31.671 39.878 18.751 1.00 0.95 O HETATM 0 HB3 SEP A 21 -27.734 38.447 20.028 1.00 0.44 H new HETATM 0 HB2 SEP A 21 -28.119 37.726 18.478 1.00 0.44 H new HETATM 0 HA SEP A 21 -29.266 36.446 21.005 1.00 0.39 H new ATOM 325 N LYS A 22 -28.987 34.139 19.525 1.00 0.32 N ATOM 326 CA LYS A 22 -29.476 33.055 18.615 1.00 0.31 C ATOM 327 C LYS A 22 -30.981 33.225 18.358 1.00 0.28 C ATOM 328 O LYS A 22 -31.808 32.871 19.177 1.00 0.35 O ATOM 329 CB LYS A 22 -29.190 31.747 19.367 1.00 0.39 C ATOM 330 CG LYS A 22 -27.726 31.340 19.158 1.00 0.47 C ATOM 331 CD LYS A 22 -27.055 31.106 20.516 1.00 0.49 C ATOM 332 CE LYS A 22 -26.119 29.894 20.429 1.00 0.41 C ATOM 333 NZ LYS A 22 -24.801 30.447 20.000 1.00 0.59 N ATOM 0 H LYS A 22 -28.590 33.813 20.406 1.00 0.32 H new ATOM 0 HA LYS A 22 -28.987 33.073 17.641 1.00 0.31 H new ATOM 0 HB2 LYS A 22 -29.394 31.875 20.430 1.00 0.39 H new ATOM 0 HB3 LYS A 22 -29.852 30.958 19.009 1.00 0.39 H new ATOM 0 HG2 LYS A 22 -27.673 30.434 18.555 1.00 0.47 H new ATOM 0 HG3 LYS A 22 -27.197 32.119 18.610 1.00 0.47 H new ATOM 0 HD2 LYS A 22 -26.492 31.991 20.812 1.00 0.49 H new ATOM 0 HD3 LYS A 22 -27.812 30.939 21.282 1.00 0.49 H new ATOM 0 HE2 LYS A 22 -26.039 29.388 21.391 1.00 0.41 H new ATOM 0 HE3 LYS A 22 -26.490 29.161 19.713 1.00 0.41 H new ATOM 0 HZ1 LYS A 22 -24.060 29.732 20.146 1.00 0.59 H new ATOM 0 HZ2 LYS A 22 -24.843 30.702 18.993 1.00 0.59 H new ATOM 0 HZ3 LYS A 22 -24.580 31.294 20.562 1.00 0.59 H new ATOM 347 N THR A 23 -31.331 33.792 17.231 1.00 0.24 N ATOM 348 CA THR A 23 -32.779 34.023 16.914 1.00 0.28 C ATOM 349 C THR A 23 -33.216 33.254 15.655 1.00 0.25 C ATOM 350 O THR A 23 -34.329 32.766 15.583 1.00 0.30 O ATOM 351 CB THR A 23 -32.893 35.535 16.678 1.00 0.36 C ATOM 352 OG1 THR A 23 -32.414 36.234 17.821 1.00 0.68 O ATOM 353 CG2 THR A 23 -34.354 35.910 16.433 1.00 0.54 C ATOM 0 H THR A 23 -30.677 34.106 16.514 1.00 0.24 H new ATOM 0 HA THR A 23 -33.422 33.672 17.721 1.00 0.28 H new ATOM 0 HB THR A 23 -32.297 35.807 15.807 1.00 0.36 H new ATOM 0 HG1 THR A 23 -31.438 36.161 17.864 1.00 0.68 H new ATOM 0 HG21 THR A 23 -34.431 36.984 16.266 1.00 0.54 H new ATOM 0 HG22 THR A 23 -34.724 35.379 15.556 1.00 0.54 H new ATOM 0 HG23 THR A 23 -34.951 35.634 17.302 1.00 0.54 H new ATOM 361 N CYS A 24 -32.364 33.148 14.659 1.00 0.24 N ATOM 362 CA CYS A 24 -32.759 32.418 13.408 1.00 0.24 C ATOM 363 C CYS A 24 -33.087 30.954 13.727 1.00 0.23 C ATOM 364 O CYS A 24 -34.181 30.484 13.469 1.00 0.27 O ATOM 365 CB CYS A 24 -31.548 32.510 12.481 1.00 0.26 C ATOM 366 SG CYS A 24 -31.441 34.180 11.788 1.00 0.34 S ATOM 0 H CYS A 24 -31.419 33.532 14.658 1.00 0.24 H new ATOM 0 HA CYS A 24 -33.649 32.849 12.949 1.00 0.24 H new ATOM 0 HB2 CYS A 24 -30.637 32.274 13.031 1.00 0.26 H new ATOM 0 HB3 CYS A 24 -31.634 31.777 11.679 1.00 0.26 H new ATOM 0 HG CYS A 24 -30.232 34.396 11.362 1.00 0.34 H new ATOM 372 N LEU A 25 -32.151 30.234 14.289 1.00 0.23 N ATOM 373 CA LEU A 25 -32.411 28.807 14.635 1.00 0.24 C ATOM 374 C LEU A 25 -33.195 28.724 15.943 1.00 0.26 C ATOM 375 O LEU A 25 -34.357 28.382 15.955 1.00 0.29 O ATOM 376 CB LEU A 25 -31.030 28.174 14.823 1.00 0.27 C ATOM 377 CG LEU A 25 -30.723 27.221 13.671 1.00 0.27 C ATOM 378 CD1 LEU A 25 -29.369 26.558 13.919 1.00 0.35 C ATOM 379 CD2 LEU A 25 -31.807 26.142 13.593 1.00 0.29 C ATOM 0 H LEU A 25 -31.218 30.574 14.523 1.00 0.23 H new ATOM 0 HA LEU A 25 -32.992 28.302 13.864 1.00 0.24 H new ATOM 0 HB2 LEU A 25 -30.269 28.953 14.872 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -30.996 27.634 15.769 1.00 0.27 H new ATOM 0 HG LEU A 25 -30.698 27.777 12.734 1.00 0.27 H new ATOM 0 HD11 LEU A 25 -29.143 25.875 13.100 1.00 0.35 H new ATOM 0 HD12 LEU A 25 -28.595 27.323 13.978 1.00 0.35 H new ATOM 0 HD13 LEU A 25 -29.402 26.002 14.856 1.00 0.35 H new ATOM 0 HD21 LEU A 25 -31.586 25.463 12.770 1.00 0.29 H new ATOM 0 HD22 LEU A 25 -31.832 25.583 14.528 1.00 0.29 H new ATOM 0 HD23 LEU A 25 -32.776 26.612 13.425 1.00 0.29 H new ATOM 391 N LYS A 26 -32.535 29.042 17.035 1.00 0.30 N ATOM 392 CA LYS A 26 -33.156 29.005 18.404 1.00 0.35 C ATOM 393 C LYS A 26 -34.192 27.870 18.555 1.00 0.36 C ATOM 394 O LYS A 26 -35.193 28.022 19.231 1.00 0.42 O ATOM 395 CB LYS A 26 -33.805 30.383 18.588 1.00 0.36 C ATOM 396 CG LYS A 26 -34.986 30.537 17.629 1.00 0.34 C ATOM 397 CD LYS A 26 -35.804 31.776 18.006 1.00 0.39 C ATOM 398 CE LYS A 26 -37.159 31.749 17.282 1.00 0.42 C ATOM 399 NZ LYS A 26 -36.850 31.404 15.860 1.00 0.36 N ATOM 0 H LYS A 26 -31.558 29.336 17.034 1.00 0.30 H new ATOM 0 HA LYS A 26 -32.406 28.798 19.167 1.00 0.35 H new ATOM 0 HB2 LYS A 26 -34.144 30.500 19.617 1.00 0.36 H new ATOM 0 HB3 LYS A 26 -33.071 31.167 18.403 1.00 0.36 H new ATOM 0 HG2 LYS A 26 -34.625 30.627 16.605 1.00 0.34 H new ATOM 0 HG3 LYS A 26 -35.616 29.648 17.668 1.00 0.34 H new ATOM 0 HD2 LYS A 26 -35.959 31.806 19.085 1.00 0.39 H new ATOM 0 HD3 LYS A 26 -35.256 32.679 17.737 1.00 0.39 H new ATOM 0 HE2 LYS A 26 -37.827 31.012 17.728 1.00 0.42 H new ATOM 0 HE3 LYS A 26 -37.659 32.715 17.351 1.00 0.42 H new ATOM 0 HZ1 LYS A 26 -37.604 31.768 15.243 1.00 0.36 H new ATOM 0 HZ2 LYS A 26 -35.943 31.833 15.588 1.00 0.36 H new ATOM 0 HZ3 LYS A 26 -36.789 30.371 15.759 1.00 0.36 H new ATOM 413 N GLU A 27 -33.958 26.737 17.936 1.00 0.34 N ATOM 414 CA GLU A 27 -34.922 25.600 18.042 1.00 0.37 C ATOM 415 C GLU A 27 -34.161 24.268 18.144 1.00 0.38 C ATOM 416 O GLU A 27 -34.456 23.320 17.440 1.00 0.40 O ATOM 417 CB GLU A 27 -35.751 25.675 16.754 1.00 0.37 C ATOM 418 CG GLU A 27 -36.998 26.542 16.996 1.00 0.39 C ATOM 419 CD GLU A 27 -37.192 27.528 15.838 1.00 0.38 C ATOM 420 OE1 GLU A 27 -37.323 27.077 14.712 1.00 0.42 O ATOM 421 OE2 GLU A 27 -37.212 28.721 16.096 1.00 0.38 O ATOM 0 H GLU A 27 -33.137 26.552 17.360 1.00 0.34 H new ATOM 0 HA GLU A 27 -35.552 25.660 18.929 1.00 0.37 H new ATOM 0 HB2 GLU A 27 -35.152 26.098 15.948 1.00 0.37 H new ATOM 0 HB3 GLU A 27 -36.046 24.674 16.440 1.00 0.37 H new ATOM 0 HG2 GLU A 27 -37.878 25.906 17.093 1.00 0.39 H new ATOM 0 HG3 GLU A 27 -36.894 27.088 17.934 1.00 0.39 H new ATOM 428 N GLU A 28 -33.187 24.208 19.035 1.00 0.40 N ATOM 429 CA GLU A 28 -32.362 22.965 19.252 1.00 0.43 C ATOM 430 C GLU A 28 -32.259 22.090 17.985 1.00 0.39 C ATOM 431 O GLU A 28 -32.767 20.984 17.935 1.00 0.45 O ATOM 432 CB GLU A 28 -33.052 22.213 20.403 1.00 0.54 C ATOM 433 CG GLU A 28 -34.528 21.938 20.071 1.00 0.59 C ATOM 434 CD GLU A 28 -35.222 21.322 21.287 1.00 0.93 C ATOM 435 OE1 GLU A 28 -35.079 20.125 21.483 1.00 1.39 O ATOM 436 OE2 GLU A 28 -35.882 22.057 22.001 1.00 1.37 O ATOM 0 H GLU A 28 -32.924 24.990 19.635 1.00 0.40 H new ATOM 0 HA GLU A 28 -31.330 23.222 19.493 1.00 0.43 H new ATOM 0 HB2 GLU A 28 -32.535 21.271 20.589 1.00 0.54 H new ATOM 0 HB3 GLU A 28 -32.984 22.800 21.319 1.00 0.54 H new ATOM 0 HG2 GLU A 28 -35.026 22.865 19.786 1.00 0.59 H new ATOM 0 HG3 GLU A 28 -34.600 21.263 19.218 1.00 0.59 H new ATOM 443 N MET A 29 -31.590 22.574 16.968 1.00 0.38 N ATOM 444 CA MET A 29 -31.442 21.766 15.714 1.00 0.40 C ATOM 445 C MET A 29 -30.391 20.660 15.907 1.00 0.48 C ATOM 446 O MET A 29 -29.515 20.764 16.749 1.00 0.54 O ATOM 447 CB MET A 29 -30.994 22.763 14.634 1.00 0.42 C ATOM 448 CG MET A 29 -29.621 23.349 14.989 1.00 0.50 C ATOM 449 SD MET A 29 -28.509 23.193 13.569 1.00 0.65 S ATOM 450 CE MET A 29 -28.087 21.449 13.798 1.00 0.70 C ATOM 0 H MET A 29 -31.141 23.490 16.950 1.00 0.38 H new ATOM 0 HA MET A 29 -32.372 21.269 15.439 1.00 0.40 H new ATOM 0 HB2 MET A 29 -30.945 22.264 13.666 1.00 0.42 H new ATOM 0 HB3 MET A 29 -31.727 23.565 14.543 1.00 0.42 H new ATOM 0 HG2 MET A 29 -29.723 24.397 15.270 1.00 0.50 H new ATOM 0 HG3 MET A 29 -29.203 22.827 15.850 1.00 0.50 H new ATOM 0 HE1 MET A 29 -27.356 21.150 13.047 1.00 0.70 H new ATOM 0 HE2 MET A 29 -27.666 21.304 14.793 1.00 0.70 H new ATOM 0 HE3 MET A 29 -28.985 20.840 13.692 1.00 0.70 H new ATOM 460 N ALA A 30 -30.470 19.609 15.132 1.00 0.63 N ATOM 461 CA ALA A 30 -29.479 18.496 15.261 1.00 0.76 C ATOM 462 C ALA A 30 -28.769 18.259 13.920 1.00 0.94 C ATOM 463 O ALA A 30 -27.549 18.273 13.910 1.00 1.19 O ATOM 464 CB ALA A 30 -30.307 17.273 15.663 1.00 0.96 C ATOM 465 OXT ALA A 30 -29.456 18.076 12.927 1.00 1.00 O ATOM 0 H ALA A 30 -31.180 19.472 14.413 1.00 0.63 H new ATOM 0 HA ALA A 30 -28.701 18.716 15.992 1.00 0.76 H new ATOM 0 HB1 ALA A 30 -29.650 16.411 15.778 1.00 0.96 H new ATOM 0 HB2 ALA A 30 -30.814 17.471 16.607 1.00 0.96 H new ATOM 0 HB3 ALA A 30 -31.047 17.065 14.890 1.00 0.96 H new TER 471 ALA A 30