USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, 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 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 18 LYS NZ :NH3+ 148:sc= 1.22 (180deg=1.04) USER MOD Set 1.2: A 24 CYS SG : rot -123:sc= 0.927 USER MOD Set 2.1: A 4 SER OG : rot 122:sc= 1 USER MOD Set 2.2: A 8 SER OG : rot -23:sc= 1.77 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 170:sc= 1.1 (180deg=1.05) USER MOD Single : A 3 SER OG : rot -120:sc= 0.937 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -51:sc= 2.25 USER MOD Single : A 10 TYR OH : rot 74:sc= 1.05 USER MOD Single : A 14 LYS NZ :NH3+ 170:sc= 3.43 (180deg=3.2) USER MOD Single : A 17 ASN : amide:sc= -1.96! C(o=-2!,f=-10!) USER MOD Single : A 22 LYS NZ :NH3+ -109:sc= 0 (180deg=-0.0825) USER MOD Single : A 23 THR OG1 : rot 156:sc= 0.136 USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 2.34 (180deg=0.205) USER MOD Single : A 29 MET CE :methyl -136:sc= 0 (180deg=-0.095) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -31.252 19.855 5.336 1.00 1.03 N ATOM 2 CA MET A 1 -31.581 19.507 3.918 1.00 0.96 C ATOM 3 C MET A 1 -30.305 19.142 3.145 1.00 0.77 C ATOM 4 O MET A 1 -29.202 19.394 3.597 1.00 0.78 O ATOM 5 CB MET A 1 -32.222 20.771 3.333 1.00 0.97 C ATOM 6 CG MET A 1 -33.688 20.494 2.987 1.00 1.29 C ATOM 7 SD MET A 1 -34.599 20.084 4.497 1.00 1.79 S ATOM 8 CE MET A 1 -36.188 20.799 4.007 1.00 2.48 C ATOM 0 H1 MET A 1 -32.091 20.260 5.798 1.00 1.03 H new ATOM 0 H2 MET A 1 -30.957 18.997 5.845 1.00 1.03 H new ATOM 0 H3 MET A 1 -30.479 20.550 5.352 1.00 1.03 H new ATOM 0 HA MET A 1 -32.246 18.646 3.852 1.00 0.96 H new ATOM 0 HB2 MET A 1 -32.156 21.589 4.050 1.00 0.97 H new ATOM 0 HB3 MET A 1 -31.681 21.085 2.441 1.00 0.97 H new ATOM 0 HG2 MET A 1 -34.131 21.367 2.508 1.00 1.29 H new ATOM 0 HG3 MET A 1 -33.755 19.672 2.275 1.00 1.29 H new ATOM 0 HE1 MET A 1 -36.914 20.656 4.808 1.00 2.48 H new ATOM 0 HE2 MET A 1 -36.064 21.865 3.815 1.00 2.48 H new ATOM 0 HE3 MET A 1 -36.545 20.307 3.102 1.00 2.48 H new ATOM 20 N ILE A 2 -30.447 18.554 1.984 1.00 0.77 N ATOM 21 CA ILE A 2 -29.244 18.175 1.179 1.00 0.69 C ATOM 22 C ILE A 2 -29.161 19.046 -0.082 1.00 0.64 C ATOM 23 O ILE A 2 -29.808 18.781 -1.078 1.00 0.82 O ATOM 24 CB ILE A 2 -29.452 16.693 0.820 1.00 0.83 C ATOM 25 CG1 ILE A 2 -29.370 15.833 2.091 1.00 0.97 C ATOM 26 CG2 ILE A 2 -28.375 16.237 -0.173 1.00 0.93 C ATOM 27 CD1 ILE A 2 -27.994 15.994 2.748 1.00 1.09 C ATOM 0 H ILE A 2 -31.344 18.320 1.558 1.00 0.77 H new ATOM 0 HA ILE A 2 -28.312 18.325 1.723 1.00 0.69 H new ATOM 0 HB ILE A 2 -30.435 16.576 0.364 1.00 0.83 H new ATOM 0 HG12 ILE A 2 -30.152 16.128 2.790 1.00 0.97 H new ATOM 0 HG13 ILE A 2 -29.543 14.786 1.843 1.00 0.97 H new ATOM 0 HG21 ILE A 2 -28.530 15.187 -0.421 1.00 0.93 H new ATOM 0 HG22 ILE A 2 -28.439 16.838 -1.080 1.00 0.93 H new ATOM 0 HG23 ILE A 2 -27.390 16.362 0.276 1.00 0.93 H new ATOM 0 HD11 ILE A 2 -27.946 15.381 3.648 1.00 1.09 H new ATOM 0 HD12 ILE A 2 -27.219 15.677 2.051 1.00 1.09 H new ATOM 0 HD13 ILE A 2 -27.838 17.040 3.013 1.00 1.09 H new ATOM 39 N SER A 3 -28.370 20.090 -0.041 1.00 0.56 N ATOM 40 CA SER A 3 -28.238 20.987 -1.236 1.00 0.58 C ATOM 41 C SER A 3 -26.780 21.426 -1.412 1.00 0.60 C ATOM 42 O SER A 3 -26.216 21.314 -2.484 1.00 0.79 O ATOM 43 CB SER A 3 -29.125 22.208 -0.952 1.00 0.58 C ATOM 44 OG SER A 3 -30.299 21.818 -0.239 1.00 0.58 O ATOM 0 H SER A 3 -27.809 20.361 0.767 1.00 0.56 H new ATOM 0 HA SER A 3 -28.539 20.477 -2.151 1.00 0.58 H new ATOM 0 HB2 SER A 3 -28.567 22.943 -0.372 1.00 0.58 H new ATOM 0 HB3 SER A 3 -29.405 22.688 -1.890 1.00 0.58 H new ATOM 0 HG SER A 3 -31.093 22.053 -0.763 1.00 0.58 H new ATOM 50 N SER A 4 -26.170 21.931 -0.368 1.00 0.54 N ATOM 51 CA SER A 4 -24.749 22.388 -0.463 1.00 0.58 C ATOM 52 C SER A 4 -23.948 21.877 0.746 1.00 0.53 C ATOM 53 O SER A 4 -24.242 20.836 1.301 1.00 0.57 O ATOM 54 CB SER A 4 -24.823 23.922 -0.454 1.00 0.62 C ATOM 55 OG SER A 4 -25.867 24.364 -1.320 1.00 0.72 O ATOM 0 H SER A 4 -26.598 22.047 0.551 1.00 0.54 H new ATOM 0 HA SER A 4 -24.251 22.011 -1.356 1.00 0.58 H new ATOM 0 HB2 SER A 4 -25.004 24.280 0.560 1.00 0.62 H new ATOM 0 HB3 SER A 4 -23.870 24.342 -0.775 1.00 0.62 H new ATOM 0 HG SER A 4 -26.510 24.900 -0.810 1.00 0.72 H new ATOM 61 N VAL A 5 -22.944 22.611 1.157 1.00 0.53 N ATOM 62 CA VAL A 5 -22.120 22.193 2.333 1.00 0.56 C ATOM 63 C VAL A 5 -22.854 22.573 3.636 1.00 0.48 C ATOM 64 O VAL A 5 -24.070 22.574 3.682 1.00 0.43 O ATOM 65 CB VAL A 5 -20.794 22.958 2.148 1.00 0.68 C ATOM 66 CG1 VAL A 5 -20.940 24.414 2.611 1.00 0.70 C ATOM 67 CG2 VAL A 5 -19.680 22.271 2.946 1.00 0.77 C ATOM 0 H VAL A 5 -22.658 23.489 0.724 1.00 0.53 H new ATOM 0 HA VAL A 5 -21.945 21.119 2.398 1.00 0.56 H new ATOM 0 HB VAL A 5 -20.537 22.953 1.089 1.00 0.68 H new ATOM 0 HG11 VAL A 5 -19.994 24.937 2.472 1.00 0.70 H new ATOM 0 HG12 VAL A 5 -21.716 24.906 2.024 1.00 0.70 H new ATOM 0 HG13 VAL A 5 -21.215 24.435 3.666 1.00 0.70 H new ATOM 0 HG21 VAL A 5 -18.746 22.817 2.811 1.00 0.77 H new ATOM 0 HG22 VAL A 5 -19.944 22.260 4.004 1.00 0.77 H new ATOM 0 HG23 VAL A 5 -19.557 21.248 2.592 1.00 0.77 H new ATOM 77 N CYS A 6 -22.138 22.891 4.689 1.00 0.53 N ATOM 78 CA CYS A 6 -22.810 23.272 5.977 1.00 0.54 C ATOM 79 C CYS A 6 -23.887 24.332 5.717 1.00 0.46 C ATOM 80 O CYS A 6 -25.029 24.176 6.106 1.00 0.47 O ATOM 81 CB CYS A 6 -21.701 23.853 6.857 1.00 0.66 C ATOM 82 SG CYS A 6 -20.642 22.514 7.463 1.00 0.83 S ATOM 0 H CYS A 6 -21.118 22.904 4.714 1.00 0.53 H new ATOM 0 HA CYS A 6 -23.300 22.420 6.448 1.00 0.54 H new ATOM 0 HB2 CYS A 6 -21.109 24.569 6.288 1.00 0.66 H new ATOM 0 HB3 CYS A 6 -22.136 24.395 7.697 1.00 0.66 H new ATOM 0 HG CYS A 6 -19.699 23.010 8.208 1.00 0.83 H new ATOM 88 N VAL A 7 -23.533 25.401 5.046 1.00 0.46 N ATOM 89 CA VAL A 7 -24.538 26.464 4.743 1.00 0.43 C ATOM 90 C VAL A 7 -25.353 26.060 3.505 1.00 0.36 C ATOM 91 O VAL A 7 -24.980 25.159 2.776 1.00 0.37 O ATOM 92 CB VAL A 7 -23.730 27.740 4.466 1.00 0.53 C ATOM 93 CG1 VAL A 7 -24.676 28.939 4.372 1.00 0.62 C ATOM 94 CG2 VAL A 7 -22.732 27.983 5.604 1.00 0.63 C ATOM 0 H VAL A 7 -22.592 25.582 4.696 1.00 0.46 H new ATOM 0 HA VAL A 7 -25.239 26.614 5.564 1.00 0.43 H new ATOM 0 HB VAL A 7 -23.192 27.619 3.526 1.00 0.53 H new ATOM 0 HG11 VAL A 7 -24.099 29.843 4.175 1.00 0.62 H new ATOM 0 HG12 VAL A 7 -25.387 28.779 3.562 1.00 0.62 H new ATOM 0 HG13 VAL A 7 -25.216 29.051 5.312 1.00 0.62 H new ATOM 0 HG21 VAL A 7 -22.162 28.890 5.401 1.00 0.63 H new ATOM 0 HG22 VAL A 7 -23.272 28.097 6.544 1.00 0.63 H new ATOM 0 HG23 VAL A 7 -22.051 27.135 5.678 1.00 0.63 H new ATOM 104 N SER A 8 -26.462 26.717 3.267 1.00 0.37 N ATOM 105 CA SER A 8 -27.319 26.377 2.081 1.00 0.37 C ATOM 106 C SER A 8 -27.698 24.882 2.093 1.00 0.31 C ATOM 107 O SER A 8 -27.895 24.272 1.060 1.00 0.43 O ATOM 108 CB SER A 8 -26.464 26.723 0.857 1.00 0.47 C ATOM 109 OG SER A 8 -27.184 26.411 -0.331 1.00 0.52 O ATOM 0 H SER A 8 -26.815 27.479 3.845 1.00 0.37 H new ATOM 0 HA SER A 8 -28.259 26.928 2.082 1.00 0.37 H new ATOM 0 HB2 SER A 8 -26.204 27.781 0.870 1.00 0.47 H new ATOM 0 HB3 SER A 8 -25.528 26.165 0.885 1.00 0.47 H new ATOM 0 HG SER A 8 -27.870 25.740 -0.131 1.00 0.52 H new ATOM 115 N SER A 9 -27.809 24.294 3.261 1.00 0.27 N ATOM 116 CA SER A 9 -28.184 22.846 3.352 1.00 0.27 C ATOM 117 C SER A 9 -28.674 22.509 4.763 1.00 0.26 C ATOM 118 O SER A 9 -29.686 21.860 4.936 1.00 0.33 O ATOM 119 CB SER A 9 -26.909 22.067 3.026 1.00 0.33 C ATOM 120 OG SER A 9 -27.256 20.890 2.304 1.00 0.48 O ATOM 0 H SER A 9 -27.656 24.756 4.157 1.00 0.27 H new ATOM 0 HA SER A 9 -28.993 22.595 2.666 1.00 0.27 H new ATOM 0 HB2 SER A 9 -26.231 22.684 2.436 1.00 0.33 H new ATOM 0 HB3 SER A 9 -26.383 21.804 3.944 1.00 0.33 H new ATOM 0 HG SER A 9 -27.954 20.402 2.789 1.00 0.48 H new ATOM 126 N TYR A 10 -27.954 22.945 5.765 1.00 0.25 N ATOM 127 CA TYR A 10 -28.355 22.665 7.185 1.00 0.29 C ATOM 128 C TYR A 10 -29.785 23.153 7.494 1.00 0.30 C ATOM 129 O TYR A 10 -30.463 23.723 6.659 1.00 0.33 O ATOM 130 CB TYR A 10 -27.321 23.401 8.053 1.00 0.33 C ATOM 131 CG TYR A 10 -27.393 24.911 7.885 1.00 0.32 C ATOM 132 CD1 TYR A 10 -28.056 25.500 6.794 1.00 0.36 C ATOM 133 CD2 TYR A 10 -26.766 25.722 8.832 1.00 0.37 C ATOM 134 CE1 TYR A 10 -28.088 26.889 6.663 1.00 0.39 C ATOM 135 CE2 TYR A 10 -26.797 27.112 8.698 1.00 0.40 C ATOM 136 CZ TYR A 10 -27.457 27.696 7.613 1.00 0.39 C ATOM 137 OH TYR A 10 -27.490 29.068 7.482 1.00 0.47 O ATOM 0 H TYR A 10 -27.097 23.488 5.663 1.00 0.25 H new ATOM 0 HA TYR A 10 -28.368 21.593 7.382 1.00 0.29 H new ATOM 0 HB2 TYR A 10 -27.483 23.147 9.100 1.00 0.33 H new ATOM 0 HB3 TYR A 10 -26.320 23.056 7.792 1.00 0.33 H new ATOM 0 HD1 TYR A 10 -28.541 24.877 6.057 1.00 0.36 H new ATOM 0 HD2 TYR A 10 -26.255 25.273 9.671 1.00 0.37 H new ATOM 0 HE1 TYR A 10 -28.601 27.340 5.827 1.00 0.39 H new ATOM 0 HE2 TYR A 10 -26.311 27.736 9.433 1.00 0.40 H new ATOM 0 HH TYR A 10 -28.386 29.397 7.706 1.00 0.47 H new ATOM 147 N ARG A 11 -30.244 22.911 8.696 1.00 0.33 N ATOM 148 CA ARG A 11 -31.628 23.326 9.092 1.00 0.35 C ATOM 149 C ARG A 11 -31.758 24.852 9.202 1.00 0.34 C ATOM 150 O ARG A 11 -32.819 25.401 8.973 1.00 0.36 O ATOM 151 CB ARG A 11 -31.858 22.676 10.458 1.00 0.41 C ATOM 152 CG ARG A 11 -31.915 21.154 10.299 1.00 0.48 C ATOM 153 CD ARG A 11 -33.247 20.631 10.843 1.00 0.53 C ATOM 154 NE ARG A 11 -33.034 20.474 12.313 1.00 0.54 N ATOM 155 CZ ARG A 11 -32.282 19.514 12.770 1.00 0.59 C ATOM 156 NH1 ARG A 11 -32.711 18.286 12.750 1.00 0.72 N ATOM 157 NH2 ARG A 11 -31.105 19.788 13.254 1.00 0.65 N ATOM 0 H ARG A 11 -29.714 22.439 9.429 1.00 0.33 H new ATOM 0 HA ARG A 11 -32.361 23.015 8.347 1.00 0.35 H new ATOM 0 HB2 ARG A 11 -31.055 22.951 11.142 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -32.788 23.041 10.894 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -31.808 20.884 9.248 1.00 0.48 H new ATOM 0 HG3 ARG A 11 -31.085 20.691 10.833 1.00 0.48 H new ATOM 0 HD2 ARG A 11 -34.059 21.328 10.635 1.00 0.53 H new ATOM 0 HD3 ARG A 11 -33.516 19.681 10.380 1.00 0.53 H new ATOM 0 HE ARG A 11 -33.480 21.122 12.962 1.00 0.54 H new ATOM 0 HH11 ARG A 11 -33.636 18.075 12.376 1.00 0.72 H new ATOM 0 HH12 ARG A 11 -32.122 17.534 13.108 1.00 0.72 H new ATOM 0 HH21 ARG A 11 -30.774 20.753 13.275 1.00 0.65 H new ATOM 0 HH22 ARG A 11 -30.514 19.038 13.613 1.00 0.65 H new ATOM 171 N GLY A 12 -30.702 25.541 9.559 1.00 0.34 N ATOM 172 CA GLY A 12 -30.783 27.029 9.696 1.00 0.36 C ATOM 173 C GLY A 12 -30.670 27.714 8.330 1.00 0.34 C ATOM 174 O GLY A 12 -29.996 28.718 8.193 1.00 0.38 O ATOM 0 H GLY A 12 -29.787 25.138 9.762 1.00 0.34 H new ATOM 0 HA2 GLY A 12 -31.727 27.303 10.167 1.00 0.36 H new ATOM 0 HA3 GLY A 12 -29.986 27.381 10.350 1.00 0.36 H new ATOM 178 N ARG A 13 -31.348 27.204 7.329 1.00 0.33 N ATOM 179 CA ARG A 13 -31.301 27.847 5.975 1.00 0.35 C ATOM 180 C ARG A 13 -31.798 29.298 6.060 1.00 0.38 C ATOM 181 O ARG A 13 -31.532 30.105 5.190 1.00 0.46 O ATOM 182 CB ARG A 13 -32.237 27.009 5.096 1.00 0.34 C ATOM 183 CG ARG A 13 -31.460 25.840 4.485 1.00 0.36 C ATOM 184 CD ARG A 13 -30.713 26.319 3.236 1.00 0.54 C ATOM 185 NE ARG A 13 -31.525 25.821 2.086 1.00 0.67 N ATOM 186 CZ ARG A 13 -31.002 24.991 1.231 1.00 0.73 C ATOM 187 NH1 ARG A 13 -30.292 25.444 0.239 1.00 1.01 N ATOM 188 NH2 ARG A 13 -31.195 23.711 1.370 1.00 0.74 N ATOM 0 H ARG A 13 -31.932 26.370 7.390 1.00 0.33 H new ATOM 0 HA ARG A 13 -30.289 27.879 5.571 1.00 0.35 H new ATOM 0 HB2 ARG A 13 -33.070 26.634 5.690 1.00 0.34 H new ATOM 0 HB3 ARG A 13 -32.662 27.629 4.306 1.00 0.34 H new ATOM 0 HG2 ARG A 13 -30.754 25.439 5.212 1.00 0.36 H new ATOM 0 HG3 ARG A 13 -32.143 25.032 4.225 1.00 0.36 H new ATOM 0 HD2 ARG A 13 -30.629 27.406 3.219 1.00 0.54 H new ATOM 0 HD3 ARG A 13 -29.699 25.920 3.205 1.00 0.54 H new ATOM 0 HE ARG A 13 -32.490 26.131 1.971 1.00 0.67 H new ATOM 0 HH11 ARG A 13 -30.146 26.448 0.133 1.00 1.01 H new ATOM 0 HH12 ARG A 13 -29.881 24.795 -0.432 1.00 1.01 H new ATOM 0 HH21 ARG A 13 -31.755 23.361 2.147 1.00 0.74 H new ATOM 0 HH22 ARG A 13 -30.786 23.058 0.701 1.00 0.74 H new ATOM 202 N LYS A 14 -32.509 29.628 7.114 1.00 0.37 N ATOM 203 CA LYS A 14 -33.025 31.019 7.292 1.00 0.40 C ATOM 204 C LYS A 14 -31.862 32.011 7.307 1.00 0.46 C ATOM 205 O LYS A 14 -31.885 33.029 6.641 1.00 0.54 O ATOM 206 CB LYS A 14 -33.720 31.020 8.661 1.00 0.39 C ATOM 207 CG LYS A 14 -34.710 29.855 8.761 1.00 0.35 C ATOM 208 CD LYS A 14 -34.504 29.123 10.090 1.00 0.35 C ATOM 209 CE LYS A 14 -35.637 29.477 11.057 1.00 0.33 C ATOM 210 NZ LYS A 14 -35.056 29.279 12.414 1.00 0.31 N ATOM 0 H LYS A 14 -32.755 28.983 7.865 1.00 0.37 H new ATOM 0 HA LYS A 14 -33.699 31.309 6.486 1.00 0.40 H new ATOM 0 HB2 LYS A 14 -32.976 30.941 9.453 1.00 0.39 H new ATOM 0 HB3 LYS A 14 -34.244 31.964 8.809 1.00 0.39 H new ATOM 0 HG2 LYS A 14 -35.733 30.226 8.693 1.00 0.35 H new ATOM 0 HG3 LYS A 14 -34.564 29.167 7.928 1.00 0.35 H new ATOM 0 HD2 LYS A 14 -34.479 28.046 9.923 1.00 0.35 H new ATOM 0 HD3 LYS A 14 -33.543 29.400 10.524 1.00 0.35 H new ATOM 0 HE2 LYS A 14 -35.971 30.505 10.916 1.00 0.33 H new ATOM 0 HE3 LYS A 14 -36.505 28.836 10.901 1.00 0.33 H new ATOM 0 HZ1 LYS A 14 -35.708 29.660 13.130 1.00 0.31 H new ATOM 0 HZ2 LYS A 14 -34.910 28.263 12.584 1.00 0.31 H new ATOM 0 HZ3 LYS A 14 -34.144 29.775 12.477 1.00 0.31 H new HETATM 224 N SEP A 15 -30.847 31.712 8.071 1.00 0.46 N HETATM 225 CA SEP A 15 -29.663 32.628 8.155 1.00 0.53 C HETATM 226 CB SEP A 15 -30.160 33.845 8.940 1.00 0.55 C HETATM 227 OG SEP A 15 -29.037 34.614 9.390 1.00 0.85 O HETATM 228 C SEP A 15 -28.490 31.960 8.888 1.00 0.55 C HETATM 229 O SEP A 15 -27.369 31.984 8.418 1.00 0.74 O HETATM 230 P SEP A 15 -29.040 36.220 9.269 1.00 0.68 P HETATM 231 O1P SEP A 15 -30.382 36.709 9.654 1.00 0.81 O HETATM 232 O2P SEP A 15 -27.840 36.736 9.964 1.00 0.91 O HETATM 233 O3P SEP A 15 -28.851 36.454 7.688 1.00 1.00 O HETATM 0 HB3 SEP A 15 -30.806 34.458 8.311 1.00 0.55 H new HETATM 0 HB2 SEP A 15 -30.758 33.522 9.792 1.00 0.55 H new HETATM 0 HA SEP A 15 -29.291 32.894 7.165 1.00 0.53 H new ATOM 239 N GLY A 16 -28.734 31.381 10.041 1.00 0.52 N ATOM 240 CA GLY A 16 -27.627 30.730 10.805 1.00 0.57 C ATOM 241 C GLY A 16 -27.392 31.510 12.100 1.00 0.50 C ATOM 242 O GLY A 16 -27.002 32.664 12.078 1.00 0.49 O ATOM 0 H GLY A 16 -29.652 31.332 10.483 1.00 0.52 H new ATOM 0 HA2 GLY A 16 -27.883 29.695 11.030 1.00 0.57 H new ATOM 0 HA3 GLY A 16 -26.716 30.711 10.206 1.00 0.57 H new ATOM 246 N ASN A 17 -27.638 30.896 13.228 1.00 0.50 N ATOM 247 CA ASN A 17 -27.444 31.605 14.531 1.00 0.46 C ATOM 248 C ASN A 17 -25.958 31.738 14.876 1.00 0.47 C ATOM 249 O ASN A 17 -25.175 30.829 14.677 1.00 0.57 O ATOM 250 CB ASN A 17 -28.146 30.732 15.572 1.00 0.50 C ATOM 251 CG ASN A 17 -28.617 31.612 16.729 1.00 0.49 C ATOM 252 OD1 ASN A 17 -29.766 32.000 16.776 1.00 0.50 O ATOM 253 ND2 ASN A 17 -27.775 31.950 17.666 1.00 0.77 N ATOM 0 H ASN A 17 -27.965 29.933 13.305 1.00 0.50 H new ATOM 0 HA ASN A 17 -27.847 32.617 14.494 1.00 0.46 H new ATOM 0 HB2 ASN A 17 -28.995 30.218 15.121 1.00 0.50 H new ATOM 0 HB3 ASN A 17 -27.466 29.963 15.938 1.00 0.50 H new ATOM 0 HD21 ASN A 17 -28.082 32.541 18.439 1.00 0.77 H new ATOM 0 HD22 ASN A 17 -26.809 31.624 17.626 1.00 0.77 H new ATOM 260 N LYS A 18 -25.577 32.864 15.417 1.00 0.50 N ATOM 261 CA LYS A 18 -24.153 33.075 15.814 1.00 0.56 C ATOM 262 C LYS A 18 -23.970 32.622 17.273 1.00 0.49 C ATOM 263 O LYS A 18 -24.907 32.132 17.880 1.00 0.49 O ATOM 264 CB LYS A 18 -23.938 34.590 15.672 1.00 0.76 C ATOM 265 CG LYS A 18 -23.341 34.906 14.296 1.00 1.00 C ATOM 266 CD LYS A 18 -24.342 34.550 13.189 1.00 0.98 C ATOM 267 CE LYS A 18 -25.544 35.498 13.255 1.00 1.01 C ATOM 268 NZ LYS A 18 -26.385 35.138 12.076 1.00 0.96 N ATOM 0 H LYS A 18 -26.196 33.653 15.603 1.00 0.50 H new ATOM 0 HA LYS A 18 -23.442 32.512 15.210 1.00 0.56 H new ATOM 0 HB2 LYS A 18 -24.886 35.114 15.796 1.00 0.76 H new ATOM 0 HB3 LYS A 18 -23.272 34.947 16.458 1.00 0.76 H new ATOM 0 HG2 LYS A 18 -23.084 35.964 14.237 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -22.417 34.345 14.155 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -23.861 34.624 12.213 1.00 0.98 H new ATOM 0 HD3 LYS A 18 -24.674 33.518 13.304 1.00 0.98 H new ATOM 0 HE2 LYS A 18 -26.096 35.372 14.187 1.00 1.01 H new ATOM 0 HE3 LYS A 18 -25.228 36.540 13.211 1.00 1.01 H new ATOM 0 HZ1 LYS A 18 -27.388 35.294 12.304 1.00 0.96 H new ATOM 0 HZ2 LYS A 18 -26.118 35.732 11.265 1.00 0.96 H new ATOM 0 HZ3 LYS A 18 -26.236 34.137 11.836 1.00 0.96 H new ATOM 282 N PRO A 19 -22.777 32.799 17.799 1.00 0.57 N ATOM 283 CA PRO A 19 -22.578 32.376 19.217 1.00 0.68 C ATOM 284 C PRO A 19 -23.510 33.140 20.198 1.00 0.77 C ATOM 285 O PRO A 19 -23.742 32.668 21.295 1.00 0.96 O ATOM 286 CB PRO A 19 -21.085 32.610 19.474 1.00 0.79 C ATOM 287 CG PRO A 19 -20.666 33.610 18.458 1.00 0.75 C ATOM 288 CD PRO A 19 -21.527 33.362 17.251 1.00 0.66 C ATOM 0 HA PRO A 19 -22.849 31.334 19.386 1.00 0.68 H new ATOM 0 HB2 PRO A 19 -20.913 32.980 20.485 1.00 0.79 H new ATOM 0 HB3 PRO A 19 -20.518 31.684 19.372 1.00 0.79 H new ATOM 0 HG2 PRO A 19 -20.801 34.625 18.831 1.00 0.75 H new ATOM 0 HG3 PRO A 19 -19.610 33.498 18.213 1.00 0.75 H new ATOM 0 HD2 PRO A 19 -21.715 34.284 16.701 1.00 0.66 H new ATOM 0 HD3 PRO A 19 -21.050 32.669 16.558 1.00 0.66 H new ATOM 296 N PRO A 20 -24.061 34.263 19.760 1.00 0.71 N ATOM 297 CA PRO A 20 -25.020 34.989 20.650 1.00 0.84 C ATOM 298 C PRO A 20 -26.324 35.286 19.890 1.00 0.69 C ATOM 299 O PRO A 20 -26.448 34.996 18.714 1.00 0.53 O ATOM 300 CB PRO A 20 -24.306 36.290 21.001 1.00 1.07 C ATOM 301 CG PRO A 20 -23.372 36.512 19.873 1.00 1.01 C ATOM 302 CD PRO A 20 -22.939 35.153 19.415 1.00 0.84 C ATOM 0 HA PRO A 20 -25.289 34.411 21.534 1.00 0.84 H new ATOM 0 HB2 PRO A 20 -25.011 37.115 21.102 1.00 1.07 H new ATOM 0 HB3 PRO A 20 -23.773 36.208 21.948 1.00 1.07 H new ATOM 0 HG2 PRO A 20 -23.860 37.058 19.065 1.00 1.01 H new ATOM 0 HG3 PRO A 20 -22.515 37.108 20.188 1.00 1.01 H new ATOM 0 HD2 PRO A 20 -22.741 35.142 18.343 1.00 0.84 H new ATOM 0 HD3 PRO A 20 -22.020 34.842 19.913 1.00 0.84 H new HETATM 310 N SEP A 21 -27.288 35.876 20.559 1.00 0.82 N HETATM 311 CA SEP A 21 -28.593 36.221 19.900 1.00 0.73 C HETATM 312 CB SEP A 21 -28.241 37.248 18.819 1.00 0.86 C HETATM 313 OG SEP A 21 -29.447 37.821 18.301 1.00 1.05 O HETATM 314 C SEP A 21 -29.253 34.979 19.281 1.00 0.49 C HETATM 315 O SEP A 21 -29.177 34.752 18.086 1.00 0.45 O HETATM 316 P SEP A 21 -29.534 38.290 16.761 1.00 0.83 P HETATM 317 O1P SEP A 21 -28.520 39.343 16.540 1.00 1.55 O HETATM 318 O2P SEP A 21 -29.541 37.080 15.909 1.00 1.55 O HETATM 319 O3P SEP A 21 -30.991 38.966 16.684 1.00 1.55 O HETATM 0 HB3 SEP A 21 -27.604 38.028 19.236 1.00 0.86 H new HETATM 0 HB2 SEP A 21 -27.678 36.771 18.017 1.00 0.86 H new HETATM 0 HA SEP A 21 -29.311 36.616 20.619 1.00 0.73 H new ATOM 325 N LYS A 22 -29.913 34.183 20.086 1.00 0.53 N ATOM 326 CA LYS A 22 -30.599 32.961 19.547 1.00 0.52 C ATOM 327 C LYS A 22 -31.853 33.371 18.755 1.00 0.45 C ATOM 328 O LYS A 22 -32.971 33.248 19.220 1.00 0.59 O ATOM 329 CB LYS A 22 -30.963 32.049 20.750 1.00 0.82 C ATOM 330 CG LYS A 22 -31.264 32.836 22.043 1.00 0.97 C ATOM 331 CD LYS A 22 -32.465 33.765 21.839 1.00 1.04 C ATOM 332 CE LYS A 22 -32.867 34.394 23.180 1.00 1.55 C ATOM 333 NZ LYS A 22 -33.713 33.365 23.858 1.00 2.07 N ATOM 0 H LYS A 22 -30.008 34.324 21.092 1.00 0.53 H new ATOM 0 HA LYS A 22 -29.946 32.417 18.864 1.00 0.52 H new ATOM 0 HB2 LYS A 22 -31.832 31.445 20.490 1.00 0.82 H new ATOM 0 HB3 LYS A 22 -30.140 31.359 20.936 1.00 0.82 H new ATOM 0 HG2 LYS A 22 -31.468 32.142 22.859 1.00 0.97 H new ATOM 0 HG3 LYS A 22 -30.390 33.420 22.332 1.00 0.97 H new ATOM 0 HD2 LYS A 22 -32.215 34.546 21.121 1.00 1.04 H new ATOM 0 HD3 LYS A 22 -33.303 33.206 21.423 1.00 1.04 H new ATOM 0 HE2 LYS A 22 -31.990 34.639 23.779 1.00 1.55 H new ATOM 0 HE3 LYS A 22 -33.420 35.321 23.030 1.00 1.55 H new ATOM 0 HZ1 LYS A 22 -34.703 33.682 23.869 1.00 2.07 H new ATOM 0 HZ2 LYS A 22 -33.644 32.464 23.343 1.00 2.07 H new ATOM 0 HZ3 LYS A 22 -33.381 33.232 24.835 1.00 2.07 H new ATOM 347 N THR A 23 -31.664 33.875 17.560 1.00 0.33 N ATOM 348 CA THR A 23 -32.831 34.318 16.731 1.00 0.41 C ATOM 349 C THR A 23 -32.862 33.596 15.374 1.00 0.37 C ATOM 350 O THR A 23 -33.906 33.157 14.929 1.00 0.44 O ATOM 351 CB THR A 23 -32.621 35.823 16.526 1.00 0.50 C ATOM 352 OG1 THR A 23 -32.521 36.468 17.790 1.00 0.82 O ATOM 353 CG2 THR A 23 -33.804 36.409 15.754 1.00 0.64 C ATOM 0 H THR A 23 -30.752 33.999 17.121 1.00 0.33 H new ATOM 0 HA THR A 23 -33.778 34.089 17.221 1.00 0.41 H new ATOM 0 HB THR A 23 -31.703 35.981 15.960 1.00 0.50 H new ATOM 0 HG1 THR A 23 -32.021 37.305 17.691 1.00 0.82 H new ATOM 0 HG21 THR A 23 -33.651 37.479 15.610 1.00 0.64 H new ATOM 0 HG22 THR A 23 -33.883 35.920 14.783 1.00 0.64 H new ATOM 0 HG23 THR A 23 -34.723 36.246 16.318 1.00 0.64 H new ATOM 361 N CYS A 24 -31.735 33.491 14.707 1.00 0.31 N ATOM 362 CA CYS A 24 -31.701 32.819 13.365 1.00 0.32 C ATOM 363 C CYS A 24 -32.201 31.370 13.450 1.00 0.32 C ATOM 364 O CYS A 24 -33.132 30.988 12.764 1.00 0.35 O ATOM 365 CB CYS A 24 -30.232 32.849 12.945 1.00 0.35 C ATOM 366 SG CYS A 24 -29.761 34.542 12.509 1.00 0.52 S ATOM 0 H CYS A 24 -30.835 33.842 15.034 1.00 0.31 H new ATOM 0 HA CYS A 24 -32.351 33.324 12.650 1.00 0.32 H new ATOM 0 HB2 CYS A 24 -29.603 32.483 13.757 1.00 0.35 H new ATOM 0 HB3 CYS A 24 -30.072 32.186 12.095 1.00 0.35 H new ATOM 0 HG CYS A 24 -29.299 34.565 11.294 1.00 0.52 H new ATOM 372 N LEU A 25 -31.592 30.562 14.279 1.00 0.33 N ATOM 373 CA LEU A 25 -32.040 29.141 14.397 1.00 0.35 C ATOM 374 C LEU A 25 -33.148 29.030 15.447 1.00 0.34 C ATOM 375 O LEU A 25 -34.317 29.084 15.126 1.00 0.35 O ATOM 376 CB LEU A 25 -30.799 28.351 14.836 1.00 0.39 C ATOM 377 CG LEU A 25 -29.958 27.975 13.614 1.00 0.43 C ATOM 378 CD1 LEU A 25 -28.577 27.503 14.070 1.00 0.52 C ATOM 379 CD2 LEU A 25 -30.648 26.844 12.847 1.00 0.45 C ATOM 0 H LEU A 25 -30.808 30.822 14.877 1.00 0.33 H new ATOM 0 HA LEU A 25 -32.443 28.759 13.459 1.00 0.35 H new ATOM 0 HB2 LEU A 25 -30.204 28.948 15.528 1.00 0.39 H new ATOM 0 HB3 LEU A 25 -31.101 27.451 15.371 1.00 0.39 H new ATOM 0 HG LEU A 25 -29.853 28.846 12.967 1.00 0.43 H new ATOM 0 HD11 LEU A 25 -27.978 27.235 13.199 1.00 0.52 H new ATOM 0 HD12 LEU A 25 -28.082 28.304 14.619 1.00 0.52 H new ATOM 0 HD13 LEU A 25 -28.685 26.633 14.717 1.00 0.52 H new ATOM 0 HD21 LEU A 25 -30.049 26.576 11.977 1.00 0.45 H new ATOM 0 HD22 LEU A 25 -30.753 25.975 13.497 1.00 0.45 H new ATOM 0 HD23 LEU A 25 -31.634 27.174 12.521 1.00 0.45 H new ATOM 391 N LYS A 26 -32.762 28.887 16.698 1.00 0.39 N ATOM 392 CA LYS A 26 -33.731 28.771 17.846 1.00 0.43 C ATOM 393 C LYS A 26 -35.010 27.976 17.492 1.00 0.42 C ATOM 394 O LYS A 26 -36.057 28.196 18.075 1.00 0.50 O ATOM 395 CB LYS A 26 -34.073 30.220 18.223 1.00 0.47 C ATOM 396 CG LYS A 26 -34.833 30.892 17.076 1.00 0.48 C ATOM 397 CD LYS A 26 -35.604 32.107 17.599 1.00 0.47 C ATOM 398 CE LYS A 26 -36.850 32.345 16.734 1.00 0.52 C ATOM 399 NZ LYS A 26 -36.364 32.400 15.319 1.00 0.44 N ATOM 0 H LYS A 26 -31.783 28.844 16.980 1.00 0.39 H new ATOM 0 HA LYS A 26 -33.283 28.212 18.668 1.00 0.43 H new ATOM 0 HB2 LYS A 26 -34.678 30.236 19.130 1.00 0.47 H new ATOM 0 HB3 LYS A 26 -33.159 30.774 18.439 1.00 0.47 H new ATOM 0 HG2 LYS A 26 -34.135 31.201 16.298 1.00 0.48 H new ATOM 0 HG3 LYS A 26 -35.523 30.182 16.621 1.00 0.48 H new ATOM 0 HD2 LYS A 26 -35.896 31.945 18.637 1.00 0.47 H new ATOM 0 HD3 LYS A 26 -34.965 32.990 17.582 1.00 0.47 H new ATOM 0 HE2 LYS A 26 -37.576 31.543 16.866 1.00 0.52 H new ATOM 0 HE3 LYS A 26 -37.347 33.274 17.013 1.00 0.52 H new ATOM 0 HZ1 LYS A 26 -36.992 33.012 14.760 1.00 0.44 H new ATOM 0 HZ2 LYS A 26 -35.398 32.785 15.298 1.00 0.44 H new ATOM 0 HZ3 LYS A 26 -36.364 31.442 14.915 1.00 0.44 H new ATOM 413 N GLU A 27 -34.936 27.061 16.553 1.00 0.38 N ATOM 414 CA GLU A 27 -36.143 26.265 16.165 1.00 0.41 C ATOM 415 C GLU A 27 -35.723 24.865 15.699 1.00 0.44 C ATOM 416 O GLU A 27 -36.061 23.869 16.307 1.00 0.53 O ATOM 417 CB GLU A 27 -36.767 27.039 14.995 1.00 0.40 C ATOM 418 CG GLU A 27 -37.599 28.217 15.516 1.00 0.41 C ATOM 419 CD GLU A 27 -37.809 29.231 14.389 1.00 0.40 C ATOM 420 OE1 GLU A 27 -36.921 30.044 14.178 1.00 0.39 O ATOM 421 OE2 GLU A 27 -38.847 29.178 13.755 1.00 0.56 O ATOM 0 H GLU A 27 -34.087 26.831 16.037 1.00 0.38 H new ATOM 0 HA GLU A 27 -36.837 26.138 16.996 1.00 0.41 H new ATOM 0 HB2 GLU A 27 -35.982 27.405 14.333 1.00 0.40 H new ATOM 0 HB3 GLU A 27 -37.397 26.373 14.405 1.00 0.40 H new ATOM 0 HG2 GLU A 27 -38.562 27.862 15.884 1.00 0.41 H new ATOM 0 HG3 GLU A 27 -37.092 28.691 16.356 1.00 0.41 H new ATOM 428 N GLU A 28 -34.988 24.794 14.616 1.00 0.42 N ATOM 429 CA GLU A 28 -34.536 23.471 14.083 1.00 0.46 C ATOM 430 C GLU A 28 -33.111 23.161 14.565 1.00 0.42 C ATOM 431 O GLU A 28 -32.778 22.021 14.827 1.00 0.49 O ATOM 432 CB GLU A 28 -34.558 23.612 12.551 1.00 0.49 C ATOM 433 CG GLU A 28 -35.792 24.414 12.101 1.00 0.50 C ATOM 434 CD GLU A 28 -35.355 25.801 11.618 1.00 0.49 C ATOM 435 OE1 GLU A 28 -34.876 26.575 12.435 1.00 0.41 O ATOM 436 OE2 GLU A 28 -35.507 26.069 10.438 1.00 0.69 O ATOM 0 H GLU A 28 -34.680 25.602 14.075 1.00 0.42 H new ATOM 0 HA GLU A 28 -35.178 22.659 14.425 1.00 0.46 H new ATOM 0 HB2 GLU A 28 -33.650 24.111 12.213 1.00 0.49 H new ATOM 0 HB3 GLU A 28 -34.570 22.625 12.089 1.00 0.49 H new ATOM 0 HG2 GLU A 28 -36.310 23.885 11.301 1.00 0.50 H new ATOM 0 HG3 GLU A 28 -36.497 24.511 12.927 1.00 0.50 H new ATOM 443 N MET A 29 -32.277 24.177 14.679 1.00 0.39 N ATOM 444 CA MET A 29 -30.859 23.987 15.144 1.00 0.43 C ATOM 445 C MET A 29 -30.020 23.243 14.090 1.00 0.45 C ATOM 446 O MET A 29 -30.483 22.317 13.450 1.00 0.51 O ATOM 447 CB MET A 29 -30.951 23.177 16.441 1.00 0.52 C ATOM 448 CG MET A 29 -29.841 23.615 17.400 1.00 0.82 C ATOM 449 SD MET A 29 -30.248 25.237 18.093 1.00 1.25 S ATOM 450 CE MET A 29 -31.342 24.654 19.411 1.00 1.66 C ATOM 0 H MET A 29 -32.524 25.143 14.466 1.00 0.39 H new ATOM 0 HA MET A 29 -30.364 24.945 15.303 1.00 0.43 H new ATOM 0 HB2 MET A 29 -31.926 23.325 16.905 1.00 0.52 H new ATOM 0 HB3 MET A 29 -30.859 22.113 16.224 1.00 0.52 H new ATOM 0 HG2 MET A 29 -29.728 22.884 18.200 1.00 0.82 H new ATOM 0 HG3 MET A 29 -28.888 23.661 16.873 1.00 0.82 H new ATOM 0 HE1 MET A 29 -32.231 25.283 19.451 1.00 1.66 H new ATOM 0 HE2 MET A 29 -31.635 23.623 19.211 1.00 1.66 H new ATOM 0 HE3 MET A 29 -30.819 24.704 20.366 1.00 1.66 H new ATOM 460 N ALA A 30 -28.783 23.653 13.918 1.00 0.51 N ATOM 461 CA ALA A 30 -27.876 22.996 12.919 1.00 0.59 C ATOM 462 C ALA A 30 -28.503 23.025 11.510 1.00 0.59 C ATOM 463 O ALA A 30 -28.694 21.964 10.930 1.00 0.68 O ATOM 464 CB ALA A 30 -27.693 21.560 13.430 1.00 0.69 C ATOM 465 OXT ALA A 30 -28.776 24.114 11.032 1.00 0.64 O ATOM 0 H ALA A 30 -28.359 24.424 14.434 1.00 0.51 H new ATOM 0 HA ALA A 30 -26.919 23.510 12.828 1.00 0.59 H new ATOM 0 HB1 ALA A 30 -27.040 21.013 12.751 1.00 0.69 H new ATOM 0 HB2 ALA A 30 -27.247 21.582 14.424 1.00 0.69 H new ATOM 0 HB3 ALA A 30 -28.663 21.065 13.478 1.00 0.69 H new TER 471 ALA A 30