USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0686) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.14) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.305 K(o=-0.31,f=-2.5!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 29 HIS :FLIP no HE2:sc= -0.984 F(o=-1.6,f=-0.98) USER MOD Single : A 33 SER OG : rot 180:sc= -0.63 USER MOD Single : A 38 LYS NZ :NH3+ -122:sc= -0.625 (180deg=-0.785) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.0039) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -34.456 2.171 4.040 1.00 0.00 N ATOM 2 CA GLY A 1 -33.324 1.549 3.297 1.00 0.00 C ATOM 3 C GLY A 1 -32.186 2.522 3.054 1.00 0.00 C ATOM 4 O GLY A 1 -31.730 2.684 1.923 1.00 0.00 O ATOM 0 H1 GLY A 1 -35.208 1.466 4.181 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.120 2.509 4.965 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.831 2.973 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.952 0.692 3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.685 1.171 2.341 1.00 0.00 H new ATOM 10 N LYS A 2 -31.728 3.172 4.120 1.00 0.00 N ATOM 11 CA LYS A 2 -30.638 4.134 4.016 1.00 0.00 C ATOM 12 C LYS A 2 -29.294 3.486 4.345 1.00 0.00 C ATOM 13 O LYS A 2 -28.306 4.179 4.586 1.00 0.00 O ATOM 14 CB LYS A 2 -30.885 5.314 4.955 1.00 0.00 C ATOM 15 CG LYS A 2 -32.069 6.177 4.550 1.00 0.00 C ATOM 16 CD LYS A 2 -32.938 6.536 5.743 1.00 0.00 C ATOM 17 CE LYS A 2 -34.090 7.443 5.344 1.00 0.00 C ATOM 18 NZ LYS A 2 -33.649 8.853 5.157 1.00 0.00 N ATOM 0 H LYS A 2 -32.095 3.050 5.064 1.00 0.00 H new ATOM 0 HA LYS A 2 -30.604 4.490 2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -31.050 4.936 5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -29.989 5.934 4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -31.708 7.089 4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -32.669 5.648 3.809 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -33.331 5.625 6.195 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -32.330 7.031 6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -34.537 7.077 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -34.865 7.404 6.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -34.464 9.439 4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -33.246 9.212 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -32.928 8.895 4.409 1.00 0.00 H new ATOM 32 N ILE A 3 -29.265 2.159 4.355 1.00 0.00 N ATOM 33 CA ILE A 3 -28.051 1.420 4.651 1.00 0.00 C ATOM 34 C ILE A 3 -27.033 1.557 3.519 1.00 0.00 C ATOM 35 O ILE A 3 -27.246 1.040 2.422 1.00 0.00 O ATOM 36 CB ILE A 3 -28.363 -0.069 4.870 1.00 0.00 C ATOM 37 CG1 ILE A 3 -29.486 -0.235 5.898 1.00 0.00 C ATOM 38 CG2 ILE A 3 -27.119 -0.806 5.322 1.00 0.00 C ATOM 39 CD1 ILE A 3 -30.093 -1.621 5.911 1.00 0.00 C ATOM 0 H ILE A 3 -30.076 1.572 4.160 1.00 0.00 H new ATOM 0 HA ILE A 3 -27.627 1.841 5.563 1.00 0.00 H new ATOM 0 HB ILE A 3 -28.696 -0.497 3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -29.096 -0.009 6.890 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -30.269 0.494 5.690 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -27.355 -1.859 5.473 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -26.344 -0.713 4.561 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -26.761 -0.376 6.258 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -30.881 -1.666 6.663 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -30.514 -1.843 4.930 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -29.322 -2.354 6.150 1.00 0.00 H new ATOM 51 N PRO A 4 -25.912 2.261 3.764 1.00 0.00 N ATOM 52 CA PRO A 4 -24.867 2.462 2.752 1.00 0.00 C ATOM 53 C PRO A 4 -24.184 1.153 2.360 1.00 0.00 C ATOM 54 O PRO A 4 -23.017 0.926 2.681 1.00 0.00 O ATOM 55 CB PRO A 4 -23.865 3.405 3.436 1.00 0.00 C ATOM 56 CG PRO A 4 -24.589 3.972 4.608 1.00 0.00 C ATOM 57 CD PRO A 4 -25.570 2.921 5.034 1.00 0.00 C ATOM 0 HA PRO A 4 -25.276 2.863 1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -22.971 2.867 3.750 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -23.541 4.193 2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -23.897 4.211 5.416 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.099 4.897 4.341 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -25.131 2.223 5.747 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -26.447 3.356 5.513 1.00 0.00 H new ATOM 65 N VAL A 5 -24.921 0.292 1.664 1.00 0.00 N ATOM 66 CA VAL A 5 -24.394 -0.989 1.229 1.00 0.00 C ATOM 67 C VAL A 5 -23.175 -0.807 0.334 1.00 0.00 C ATOM 68 O VAL A 5 -22.222 -1.584 0.399 1.00 0.00 O ATOM 69 CB VAL A 5 -25.461 -1.799 0.468 1.00 0.00 C ATOM 70 CG1 VAL A 5 -25.026 -3.243 0.336 1.00 0.00 C ATOM 71 CG2 VAL A 5 -26.811 -1.708 1.165 1.00 0.00 C ATOM 0 H VAL A 5 -25.889 0.463 1.390 1.00 0.00 H new ATOM 0 HA VAL A 5 -24.101 -1.535 2.126 1.00 0.00 H new ATOM 0 HB VAL A 5 -25.568 -1.374 -0.530 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -25.788 -3.805 -0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -24.085 -3.291 -0.211 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.891 -3.675 1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -27.547 -2.288 0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.726 -2.105 2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.128 -0.666 1.209 1.00 0.00 H new ATOM 81 N LYS A 6 -23.210 0.225 -0.499 1.00 0.00 N ATOM 82 CA LYS A 6 -22.107 0.512 -1.406 1.00 0.00 C ATOM 83 C LYS A 6 -20.870 0.950 -0.629 1.00 0.00 C ATOM 84 O LYS A 6 -19.741 0.688 -1.043 1.00 0.00 O ATOM 85 CB LYS A 6 -22.509 1.601 -2.405 1.00 0.00 C ATOM 86 CG LYS A 6 -23.553 1.147 -3.411 1.00 0.00 C ATOM 87 CD LYS A 6 -22.974 0.151 -4.403 1.00 0.00 C ATOM 88 CE LYS A 6 -24.067 -0.543 -5.199 1.00 0.00 C ATOM 89 NZ LYS A 6 -23.528 -1.645 -6.041 1.00 0.00 N ATOM 0 H LYS A 6 -23.991 0.878 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.869 -0.401 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.894 2.461 -1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -21.621 1.936 -2.941 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -24.393 0.692 -2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -23.943 2.012 -3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.298 0.667 -5.085 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.383 -0.593 -3.870 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -24.816 -0.942 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -24.571 0.185 -5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -24.252 -1.945 -6.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.686 -1.311 -6.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -23.269 -2.450 -5.435 1.00 0.00 H new ATOM 103 N ALA A 7 -21.092 1.613 0.501 1.00 0.00 N ATOM 104 CA ALA A 7 -19.996 2.084 1.339 1.00 0.00 C ATOM 105 C ALA A 7 -19.218 0.914 1.928 1.00 0.00 C ATOM 106 O ALA A 7 -17.990 0.945 2.004 1.00 0.00 O ATOM 107 CB ALA A 7 -20.527 2.979 2.447 1.00 0.00 C ATOM 0 H ALA A 7 -22.021 1.836 0.857 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.315 2.663 0.715 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -19.698 3.324 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.035 3.838 2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -21.230 2.418 3.063 1.00 0.00 H new ATOM 113 N ILE A 8 -19.943 -0.122 2.345 1.00 0.00 N ATOM 114 CA ILE A 8 -19.319 -1.303 2.927 1.00 0.00 C ATOM 115 C ILE A 8 -18.598 -2.118 1.863 1.00 0.00 C ATOM 116 O ILE A 8 -17.451 -2.525 2.047 1.00 0.00 O ATOM 117 CB ILE A 8 -20.356 -2.203 3.627 1.00 0.00 C ATOM 118 CG1 ILE A 8 -21.340 -1.360 4.448 1.00 0.00 C ATOM 119 CG2 ILE A 8 -19.658 -3.223 4.514 1.00 0.00 C ATOM 120 CD1 ILE A 8 -22.787 -1.737 4.220 1.00 0.00 C ATOM 0 H ILE A 8 -20.961 -0.165 2.290 1.00 0.00 H new ATOM 0 HA ILE A 8 -18.600 -0.949 3.666 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.921 -2.736 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -21.106 -1.470 5.507 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -21.202 -0.308 4.198 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.403 -3.851 5.002 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.001 -3.845 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.069 -2.705 5.271 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -23.429 -1.102 4.831 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.037 -1.601 3.168 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.939 -2.780 4.497 1.00 0.00 H new ATOM 132 N LYS A 9 -19.283 -2.354 0.752 1.00 0.00 N ATOM 133 CA LYS A 9 -18.715 -3.125 -0.350 1.00 0.00 C ATOM 134 C LYS A 9 -17.436 -2.475 -0.863 1.00 0.00 C ATOM 135 O LYS A 9 -16.388 -3.116 -0.940 1.00 0.00 O ATOM 136 CB LYS A 9 -19.731 -3.257 -1.485 1.00 0.00 C ATOM 137 CG LYS A 9 -19.930 -4.685 -1.962 1.00 0.00 C ATOM 138 CD LYS A 9 -20.326 -4.735 -3.428 1.00 0.00 C ATOM 139 CE LYS A 9 -21.798 -4.400 -3.623 1.00 0.00 C ATOM 140 NZ LYS A 9 -22.499 -5.425 -4.442 1.00 0.00 N ATOM 0 H LYS A 9 -20.234 -2.023 0.588 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.470 -4.120 0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.689 -2.858 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.405 -2.644 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.010 -5.250 -1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -20.701 -5.166 -1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.714 -4.033 -3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.123 -5.729 -3.827 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -22.283 -4.319 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.887 -3.427 -4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -23.498 -5.159 -4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -22.053 -5.485 -5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -22.436 -6.349 -3.969 1.00 0.00 H new ATOM 154 N GLN A 10 -17.530 -1.199 -1.210 1.00 0.00 N ATOM 155 CA GLN A 10 -16.381 -0.458 -1.713 1.00 0.00 C ATOM 156 C GLN A 10 -15.285 -0.380 -0.656 1.00 0.00 C ATOM 157 O GLN A 10 -14.098 -0.343 -0.979 1.00 0.00 O ATOM 158 CB GLN A 10 -16.798 0.950 -2.140 1.00 0.00 C ATOM 159 CG GLN A 10 -17.254 1.829 -0.988 1.00 0.00 C ATOM 160 CD GLN A 10 -16.190 2.819 -0.554 1.00 0.00 C ATOM 161 OE1 GLN A 10 -15.711 3.622 -1.354 1.00 0.00 O ATOM 162 NE2 GLN A 10 -15.817 2.766 0.718 1.00 0.00 N ATOM 0 H GLN A 10 -18.391 -0.655 -1.152 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.989 -0.988 -2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.959 1.431 -2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -17.605 0.875 -2.869 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -18.152 2.372 -1.283 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.527 1.199 -0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -16.241 2.083 1.346 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.106 3.408 1.068 1.00 0.00 H new ATOM 171 N ALA A 11 -15.692 -0.361 0.610 1.00 0.00 N ATOM 172 CA ALA A 11 -14.745 -0.292 1.716 1.00 0.00 C ATOM 173 C ALA A 11 -13.942 -1.582 1.824 1.00 0.00 C ATOM 174 O ALA A 11 -12.761 -1.564 2.167 1.00 0.00 O ATOM 175 CB ALA A 11 -15.474 -0.008 3.020 1.00 0.00 C ATOM 0 H ALA A 11 -16.671 -0.392 0.894 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.050 0.525 1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.754 0.041 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.000 0.944 2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.192 -0.804 3.216 1.00 0.00 H new ATOM 181 N GLY A 12 -14.592 -2.701 1.526 1.00 0.00 N ATOM 182 CA GLY A 12 -13.925 -3.987 1.591 1.00 0.00 C ATOM 183 C GLY A 12 -12.881 -4.145 0.504 1.00 0.00 C ATOM 184 O GLY A 12 -11.885 -4.844 0.687 1.00 0.00 O ATOM 0 H GLY A 12 -15.570 -2.740 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.452 -4.100 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.664 -4.783 1.501 1.00 0.00 H new ATOM 188 N LYS A 13 -13.109 -3.489 -0.628 1.00 0.00 N ATOM 189 CA LYS A 13 -12.180 -3.556 -1.751 1.00 0.00 C ATOM 190 C LYS A 13 -10.901 -2.786 -1.439 1.00 0.00 C ATOM 191 O LYS A 13 -9.801 -3.233 -1.762 1.00 0.00 O ATOM 192 CB LYS A 13 -12.838 -2.997 -3.016 1.00 0.00 C ATOM 193 CG LYS A 13 -12.957 -4.015 -4.138 1.00 0.00 C ATOM 194 CD LYS A 13 -13.978 -5.091 -3.806 1.00 0.00 C ATOM 195 CE LYS A 13 -14.022 -6.166 -4.880 1.00 0.00 C ATOM 196 NZ LYS A 13 -14.955 -7.272 -4.522 1.00 0.00 N ATOM 0 H LYS A 13 -13.929 -2.905 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.920 -4.601 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.832 -2.626 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.260 -2.144 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.245 -3.510 -5.060 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.986 -4.476 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.732 -5.544 -2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.964 -4.639 -3.701 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.332 -5.722 -5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.021 -6.570 -5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.956 -7.984 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.645 -7.713 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.916 -6.891 -4.403 1.00 0.00 H new ATOM 210 N VAL A 14 -11.053 -1.626 -0.807 1.00 0.00 N ATOM 211 CA VAL A 14 -9.916 -0.794 -0.449 1.00 0.00 C ATOM 212 C VAL A 14 -8.950 -1.550 0.454 1.00 0.00 C ATOM 213 O VAL A 14 -7.735 -1.363 0.376 1.00 0.00 O ATOM 214 CB VAL A 14 -10.369 0.492 0.263 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.234 1.494 0.305 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.589 1.091 -0.420 1.00 0.00 C ATOM 0 H VAL A 14 -11.957 -1.242 -0.533 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.409 -0.527 -1.376 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.649 0.238 1.286 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.567 2.400 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.390 1.065 0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.927 1.739 -0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.889 1.999 0.103 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.345 1.332 -1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.408 0.372 -0.398 1.00 0.00 H new ATOM 226 N ILE A 15 -9.495 -2.409 1.308 1.00 0.00 N ATOM 227 CA ILE A 15 -8.681 -3.198 2.225 1.00 0.00 C ATOM 228 C ILE A 15 -7.897 -4.266 1.471 1.00 0.00 C ATOM 229 O ILE A 15 -6.796 -4.641 1.869 1.00 0.00 O ATOM 230 CB ILE A 15 -9.546 -3.876 3.307 1.00 0.00 C ATOM 231 CG1 ILE A 15 -10.451 -2.845 3.986 1.00 0.00 C ATOM 232 CG2 ILE A 15 -8.664 -4.572 4.333 1.00 0.00 C ATOM 233 CD1 ILE A 15 -11.591 -3.465 4.764 1.00 0.00 C ATOM 0 H ILE A 15 -10.498 -2.577 1.384 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.987 -2.511 2.709 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.175 -4.627 2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.851 -2.234 4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -10.859 -2.176 3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.290 -5.045 5.090 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.058 -5.330 3.837 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.011 -3.840 4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.192 -2.677 5.219 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.214 -4.053 4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.190 -4.112 5.544 1.00 0.00 H new ATOM 245 N GLY A 16 -8.475 -4.754 0.377 1.00 0.00 N ATOM 246 CA GLY A 16 -7.818 -5.772 -0.420 1.00 0.00 C ATOM 247 C GLY A 16 -6.783 -5.189 -1.361 1.00 0.00 C ATOM 248 O GLY A 16 -5.684 -5.727 -1.497 1.00 0.00 O ATOM 0 H GLY A 16 -9.388 -4.461 0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.339 -6.494 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.565 -6.316 -0.998 1.00 0.00 H new ATOM 252 N LYS A 17 -7.132 -4.082 -2.009 1.00 0.00 N ATOM 253 CA LYS A 17 -6.223 -3.425 -2.940 1.00 0.00 C ATOM 254 C LYS A 17 -4.950 -2.990 -2.226 1.00 0.00 C ATOM 255 O LYS A 17 -3.847 -3.138 -2.753 1.00 0.00 O ATOM 256 CB LYS A 17 -6.900 -2.216 -3.586 1.00 0.00 C ATOM 257 CG LYS A 17 -6.304 -1.830 -4.930 1.00 0.00 C ATOM 258 CD LYS A 17 -7.160 -0.797 -5.647 1.00 0.00 C ATOM 259 CE LYS A 17 -6.524 0.581 -5.606 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.198 1.532 -6.532 1.00 0.00 N ATOM 0 H LYS A 17 -8.037 -3.622 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.960 -4.138 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.961 -2.431 -3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.828 -1.365 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.300 -1.432 -4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.206 -2.718 -5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.306 -1.101 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.146 -0.757 -5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.569 0.971 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.470 0.502 -5.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.734 2.461 -6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.133 1.173 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.198 1.628 -6.264 1.00 0.00 H new ATOM 274 N GLY A 18 -5.112 -2.463 -1.019 1.00 0.00 N ATOM 275 CA GLY A 18 -3.967 -2.025 -0.243 1.00 0.00 C ATOM 276 C GLY A 18 -3.125 -3.189 0.232 1.00 0.00 C ATOM 277 O GLY A 18 -1.904 -3.082 0.334 1.00 0.00 O ATOM 0 H GLY A 18 -6.015 -2.331 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.354 -1.357 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.311 -1.451 0.618 1.00 0.00 H new ATOM 281 N LEU A 19 -3.782 -4.309 0.516 1.00 0.00 N ATOM 282 CA LEU A 19 -3.086 -5.504 0.975 1.00 0.00 C ATOM 283 C LEU A 19 -2.259 -6.108 -0.154 1.00 0.00 C ATOM 284 O LEU A 19 -1.180 -6.654 0.077 1.00 0.00 O ATOM 285 CB LEU A 19 -4.089 -6.535 1.498 1.00 0.00 C ATOM 286 CG LEU A 19 -3.467 -7.800 2.091 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.301 -8.310 3.258 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.326 -8.874 1.025 1.00 0.00 C ATOM 0 H LEU A 19 -4.794 -4.413 0.436 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.415 -5.220 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.709 -6.062 2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.751 -6.822 0.681 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.473 -7.553 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.843 -9.211 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.350 -7.544 4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.308 -8.541 2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.882 -9.767 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.309 -9.118 0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.686 -8.508 0.222 1.00 0.00 H new ATOM 300 N ARG A 20 -2.771 -6.003 -1.376 1.00 0.00 N ATOM 301 CA ARG A 20 -2.077 -6.532 -2.543 1.00 0.00 C ATOM 302 C ARG A 20 -0.804 -5.742 -2.815 1.00 0.00 C ATOM 303 O ARG A 20 0.213 -6.305 -3.224 1.00 0.00 O ATOM 304 CB ARG A 20 -2.992 -6.494 -3.769 1.00 0.00 C ATOM 305 CG ARG A 20 -2.334 -7.015 -5.038 1.00 0.00 C ATOM 306 CD ARG A 20 -2.892 -8.369 -5.444 1.00 0.00 C ATOM 307 NE ARG A 20 -1.838 -9.290 -5.869 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.055 -10.375 -6.608 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.284 -10.681 -7.005 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.041 -11.157 -6.949 1.00 0.00 N ATOM 0 H ARG A 20 -3.664 -5.556 -1.583 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.805 -7.568 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.885 -7.085 -3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.320 -5.468 -3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.487 -6.301 -5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.258 -7.096 -4.883 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.437 -8.803 -4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.608 -8.238 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.880 -9.089 -5.582 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.068 -10.083 -6.744 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.444 -11.514 -7.571 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.095 -10.927 -6.645 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.207 -11.989 -7.515 1.00 0.00 H new ATOM 324 N ALA A 21 -0.865 -4.436 -2.584 1.00 0.00 N ATOM 325 CA ALA A 21 0.284 -3.568 -2.801 1.00 0.00 C ATOM 326 C ALA A 21 1.366 -3.834 -1.764 1.00 0.00 C ATOM 327 O ALA A 21 2.546 -3.949 -2.096 1.00 0.00 O ATOM 328 CB ALA A 21 -0.140 -2.107 -2.764 1.00 0.00 C ATOM 0 H ALA A 21 -1.699 -3.955 -2.246 1.00 0.00 H new ATOM 0 HA ALA A 21 0.695 -3.786 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.730 -1.471 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.877 -1.922 -3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.578 -1.880 -1.792 1.00 0.00 H new ATOM 334 N ILE A 22 0.953 -3.938 -0.509 1.00 0.00 N ATOM 335 CA ILE A 22 1.884 -4.200 0.581 1.00 0.00 C ATOM 336 C ILE A 22 2.511 -5.583 0.437 1.00 0.00 C ATOM 337 O ILE A 22 3.637 -5.814 0.879 1.00 0.00 O ATOM 338 CB ILE A 22 1.189 -4.096 1.955 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.475 -2.750 2.090 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.200 -4.280 3.079 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.677 -2.773 3.070 1.00 0.00 C ATOM 0 H ILE A 22 -0.021 -3.845 -0.219 1.00 0.00 H new ATOM 0 HA ILE A 22 2.664 -3.441 0.526 1.00 0.00 H new ATOM 0 HB ILE A 22 0.446 -4.890 2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.196 -1.996 2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.103 -2.445 1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.693 -4.204 4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.667 -5.261 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.965 -3.507 3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.136 -1.786 3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.418 -3.503 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.308 -3.047 4.059 1.00 0.00 H new ATOM 353 N ASN A 23 1.774 -6.500 -0.184 1.00 0.00 N ATOM 354 CA ASN A 23 2.258 -7.858 -0.390 1.00 0.00 C ATOM 355 C ASN A 23 3.390 -7.878 -1.412 1.00 0.00 C ATOM 356 O ASN A 23 4.399 -8.559 -1.225 1.00 0.00 O ATOM 357 CB ASN A 23 1.116 -8.765 -0.854 1.00 0.00 C ATOM 358 CG ASN A 23 1.093 -10.091 -0.120 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.998 -10.398 0.658 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.059 -10.885 -0.361 1.00 0.00 N ATOM 0 H ASN A 23 0.839 -6.325 -0.553 1.00 0.00 H new ATOM 0 HA ASN A 23 2.642 -8.231 0.560 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.166 -8.253 -0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.213 -8.947 -1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.009 -11.790 0.106 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.668 -10.591 -1.013 1.00 0.00 H new ATOM 367 N ILE A 24 3.218 -7.122 -2.493 1.00 0.00 N ATOM 368 CA ILE A 24 4.226 -7.049 -3.543 1.00 0.00 C ATOM 369 C ILE A 24 5.413 -6.202 -3.099 1.00 0.00 C ATOM 370 O ILE A 24 6.550 -6.449 -3.506 1.00 0.00 O ATOM 371 CB ILE A 24 3.643 -6.458 -4.842 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.353 -7.187 -5.225 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.662 -6.544 -5.967 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.451 -6.380 -6.131 1.00 0.00 C ATOM 0 H ILE A 24 2.390 -6.552 -2.663 1.00 0.00 H new ATOM 0 HA ILE A 24 4.560 -8.068 -3.737 1.00 0.00 H new ATOM 0 HB ILE A 24 3.407 -5.407 -4.673 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.608 -8.124 -5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.807 -7.444 -4.317 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.235 -6.123 -6.877 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.556 -5.984 -5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.927 -7.587 -6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.556 -6.958 -6.362 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.166 -5.455 -5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.979 -6.145 -7.055 1.00 0.00 H new ATOM 386 N ALA A 25 5.144 -5.206 -2.263 1.00 0.00 N ATOM 387 CA ALA A 25 6.191 -4.324 -1.763 1.00 0.00 C ATOM 388 C ALA A 25 7.093 -5.055 -0.775 1.00 0.00 C ATOM 389 O ALA A 25 8.301 -4.814 -0.729 1.00 0.00 O ATOM 390 CB ALA A 25 5.576 -3.093 -1.110 1.00 0.00 C ATOM 0 H ALA A 25 4.209 -4.989 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 25 6.802 -4.006 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.369 -2.443 -0.741 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.976 -2.554 -1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.942 -3.401 -0.278 1.00 0.00 H new ATOM 396 N GLY A 26 6.502 -5.948 0.010 1.00 0.00 N ATOM 397 CA GLY A 26 7.269 -6.700 0.983 1.00 0.00 C ATOM 398 C GLY A 26 8.353 -7.541 0.339 1.00 0.00 C ATOM 399 O GLY A 26 9.419 -7.741 0.919 1.00 0.00 O ATOM 0 H GLY A 26 5.505 -6.164 -0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.723 -6.011 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.599 -7.347 1.548 1.00 0.00 H new ATOM 403 N THR A 27 8.078 -8.030 -0.867 1.00 0.00 N ATOM 404 CA THR A 27 9.038 -8.849 -1.593 1.00 0.00 C ATOM 405 C THR A 27 10.254 -8.024 -1.999 1.00 0.00 C ATOM 406 O THR A 27 11.387 -8.499 -1.943 1.00 0.00 O ATOM 407 CB THR A 27 8.383 -9.461 -2.833 1.00 0.00 C ATOM 408 OG1 THR A 27 7.235 -10.209 -2.476 1.00 0.00 O ATOM 409 CG2 THR A 27 9.306 -10.378 -3.606 1.00 0.00 C ATOM 0 H THR A 27 7.199 -7.872 -1.360 1.00 0.00 H new ATOM 0 HA THR A 27 9.369 -9.652 -0.934 1.00 0.00 H new ATOM 0 HB THR A 27 8.121 -8.615 -3.469 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.829 -10.591 -3.282 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.779 -10.778 -4.473 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.180 -9.818 -3.939 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.624 -11.199 -2.964 1.00 0.00 H new ATOM 417 N THR A 28 10.008 -6.783 -2.405 1.00 0.00 N ATOM 418 CA THR A 28 11.083 -5.887 -2.818 1.00 0.00 C ATOM 419 C THR A 28 12.023 -5.602 -1.652 1.00 0.00 C ATOM 420 O THR A 28 13.232 -5.449 -1.838 1.00 0.00 O ATOM 421 CB THR A 28 10.505 -4.579 -3.357 1.00 0.00 C ATOM 422 OG1 THR A 28 9.168 -4.760 -3.792 1.00 0.00 O ATOM 423 CG2 THR A 28 11.291 -4.010 -4.519 1.00 0.00 C ATOM 0 H THR A 28 9.075 -6.375 -2.457 1.00 0.00 H new ATOM 0 HA THR A 28 11.651 -6.375 -3.610 1.00 0.00 H new ATOM 0 HB THR A 28 10.558 -3.878 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.817 -3.910 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 28 10.827 -3.082 -4.853 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.315 -3.810 -4.203 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.298 -4.728 -5.339 1.00 0.00 H new ATOM 431 N HIS A 29 11.461 -5.531 -0.450 1.00 0.00 N ATOM 432 CA HIS A 29 12.249 -5.266 0.748 1.00 0.00 C ATOM 433 C HIS A 29 13.284 -6.363 0.972 1.00 0.00 C ATOM 434 O HIS A 29 14.360 -6.115 1.517 1.00 0.00 O ATOM 435 CB HIS A 29 11.334 -5.156 1.971 1.00 0.00 C ATOM 436 CG HIS A 29 11.739 -4.079 2.929 1.00 0.00 C ATOM 437 ND1 HIS A 29 11.052 -3.473 3.926 1.00 0.00 N flip ATOM 438 CD2 HIS A 29 12.993 -3.499 2.925 1.00 0.00 C flip ATOM 439 CE1 HIS A 29 11.891 -2.551 4.499 1.00 0.00 C flip ATOM 440 NE2 HIS A 29 13.056 -2.587 3.878 1.00 0.00 N flip ATOM 0 H HIS A 29 10.463 -5.653 -0.280 1.00 0.00 H new ATOM 0 HA HIS A 29 12.772 -4.320 0.607 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.314 -4.967 1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.325 -6.112 2.495 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.089 -3.666 4.200 1.00 0.00 H new ATOM 0 HD2 HIS A 29 13.796 -3.752 2.248 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.640 -1.901 5.324 1.00 0.00 H new ATOM 449 N ASP A 30 12.954 -7.576 0.543 1.00 0.00 N ATOM 450 CA ASP A 30 13.854 -8.712 0.692 1.00 0.00 C ATOM 451 C ASP A 30 15.043 -8.587 -0.256 1.00 0.00 C ATOM 452 O ASP A 30 16.198 -8.651 0.167 1.00 0.00 O ATOM 453 CB ASP A 30 13.103 -10.017 0.417 1.00 0.00 C ATOM 454 CG ASP A 30 13.290 -11.037 1.522 1.00 0.00 C ATOM 455 OD1 ASP A 30 13.450 -10.624 2.691 1.00 0.00 O ATOM 456 OD2 ASP A 30 13.278 -12.248 1.219 1.00 0.00 O ATOM 0 H ASP A 30 12.068 -7.797 0.089 1.00 0.00 H new ATOM 0 HA ASP A 30 14.227 -8.722 1.716 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.041 -9.803 0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.449 -10.440 -0.526 1.00 0.00 H new ATOM 461 N VAL A 31 14.749 -8.407 -1.539 1.00 0.00 N ATOM 462 CA VAL A 31 15.781 -8.273 -2.555 1.00 0.00 C ATOM 463 C VAL A 31 16.804 -7.213 -2.167 1.00 0.00 C ATOM 464 O VAL A 31 18.004 -7.382 -2.388 1.00 0.00 O ATOM 465 CB VAL A 31 15.171 -7.901 -3.921 1.00 0.00 C ATOM 466 CG1 VAL A 31 16.198 -8.081 -5.017 1.00 0.00 C ATOM 467 CG2 VAL A 31 13.929 -8.736 -4.205 1.00 0.00 C ATOM 0 H VAL A 31 13.797 -8.351 -1.900 1.00 0.00 H new ATOM 0 HA VAL A 31 16.278 -9.240 -2.632 1.00 0.00 H new ATOM 0 HB VAL A 31 14.872 -6.853 -3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.756 -7.815 -5.977 1.00 0.00 H new ATOM 0 HG12 VAL A 31 17.055 -7.437 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 31 16.524 -9.121 -5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.516 -8.456 -5.174 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.196 -9.793 -4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.185 -8.558 -3.428 1.00 0.00 H new ATOM 477 N VAL A 32 16.324 -6.122 -1.586 1.00 0.00 N ATOM 478 CA VAL A 32 17.197 -5.034 -1.164 1.00 0.00 C ATOM 479 C VAL A 32 18.065 -5.460 0.014 1.00 0.00 C ATOM 480 O VAL A 32 19.218 -5.047 0.130 1.00 0.00 O ATOM 481 CB VAL A 32 16.388 -3.783 -0.771 1.00 0.00 C ATOM 482 CG1 VAL A 32 17.316 -2.619 -0.457 1.00 0.00 C ATOM 483 CG2 VAL A 32 15.408 -3.412 -1.875 1.00 0.00 C ATOM 0 H VAL A 32 15.334 -5.966 -1.396 1.00 0.00 H new ATOM 0 HA VAL A 32 17.835 -4.788 -2.013 1.00 0.00 H new ATOM 0 HB VAL A 32 15.817 -4.012 0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 32 16.724 -1.746 -0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 32 17.971 -2.889 0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 32 17.919 -2.387 -1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 32 14.846 -2.526 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 32 15.957 -3.204 -2.794 1.00 0.00 H new ATOM 0 HG23 VAL A 32 14.719 -4.240 -2.043 1.00 0.00 H new ATOM 493 N SER A 33 17.503 -6.293 0.883 1.00 0.00 N ATOM 494 CA SER A 33 18.227 -6.781 2.049 1.00 0.00 C ATOM 495 C SER A 33 19.381 -7.683 1.625 1.00 0.00 C ATOM 496 O SER A 33 20.426 -7.719 2.274 1.00 0.00 O ATOM 497 CB SER A 33 17.285 -7.540 2.983 1.00 0.00 C ATOM 498 OG SER A 33 17.826 -7.634 4.290 1.00 0.00 O ATOM 0 H SER A 33 16.549 -6.644 0.801 1.00 0.00 H new ATOM 0 HA SER A 33 18.634 -5.922 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 33 16.320 -7.034 3.021 1.00 0.00 H new ATOM 0 HB3 SER A 33 17.105 -8.540 2.588 1.00 0.00 H new ATOM 0 HG SER A 33 17.203 -8.123 4.868 1.00 0.00 H new ATOM 504 N PHE A 34 19.185 -8.404 0.523 1.00 0.00 N ATOM 505 CA PHE A 34 20.210 -9.301 0.008 1.00 0.00 C ATOM 506 C PHE A 34 21.474 -8.523 -0.345 1.00 0.00 C ATOM 507 O PHE A 34 22.588 -9.025 -0.196 1.00 0.00 O ATOM 508 CB PHE A 34 19.693 -10.046 -1.225 1.00 0.00 C ATOM 509 CG PHE A 34 19.237 -11.447 -0.934 1.00 0.00 C ATOM 510 CD1 PHE A 34 20.156 -12.475 -0.793 1.00 0.00 C ATOM 511 CD2 PHE A 34 17.888 -11.739 -0.804 1.00 0.00 C ATOM 512 CE1 PHE A 34 19.739 -13.766 -0.528 1.00 0.00 C ATOM 513 CE2 PHE A 34 17.464 -13.026 -0.537 1.00 0.00 C ATOM 514 CZ PHE A 34 18.391 -14.041 -0.398 1.00 0.00 C ATOM 0 H PHE A 34 18.327 -8.383 -0.028 1.00 0.00 H new ATOM 0 HA PHE A 34 20.452 -10.027 0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.864 -9.485 -1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 34 20.482 -10.078 -1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.211 -12.265 -0.891 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.159 -10.950 -0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.465 -14.558 -0.423 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.410 -13.239 -0.437 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.062 -15.048 -0.188 1.00 0.00 H new ATOM 524 N PHE A 35 21.288 -7.294 -0.814 1.00 0.00 N ATOM 525 CA PHE A 35 22.412 -6.440 -1.187 1.00 0.00 C ATOM 526 C PHE A 35 22.838 -5.561 -0.016 1.00 0.00 C ATOM 527 O PHE A 35 24.000 -5.170 0.088 1.00 0.00 O ATOM 528 CB PHE A 35 22.036 -5.568 -2.387 1.00 0.00 C ATOM 529 CG PHE A 35 23.216 -5.140 -3.211 1.00 0.00 C ATOM 530 CD1 PHE A 35 23.884 -6.049 -4.015 1.00 0.00 C ATOM 531 CD2 PHE A 35 23.657 -3.827 -3.182 1.00 0.00 C ATOM 532 CE1 PHE A 35 24.970 -5.658 -4.775 1.00 0.00 C ATOM 533 CE2 PHE A 35 24.743 -3.429 -3.939 1.00 0.00 C ATOM 534 CZ PHE A 35 25.400 -4.346 -4.737 1.00 0.00 C ATOM 0 H PHE A 35 20.371 -6.866 -0.945 1.00 0.00 H new ATOM 0 HA PHE A 35 23.251 -7.080 -1.460 1.00 0.00 H new ATOM 0 HB2 PHE A 35 21.340 -6.117 -3.021 1.00 0.00 H new ATOM 0 HB3 PHE A 35 21.511 -4.682 -2.031 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.552 -7.076 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.146 -3.106 -2.561 1.00 0.00 H new ATOM 0 HE1 PHE A 35 25.482 -6.377 -5.398 1.00 0.00 H new ATOM 0 HE2 PHE A 35 25.078 -2.403 -3.907 1.00 0.00 H new ATOM 0 HZ PHE A 35 26.248 -4.037 -5.330 1.00 0.00 H new ATOM 544 N ARG A 36 21.891 -5.250 0.864 1.00 0.00 N ATOM 545 CA ARG A 36 22.169 -4.417 2.028 1.00 0.00 C ATOM 546 C ARG A 36 21.215 -4.740 3.174 1.00 0.00 C ATOM 547 O ARG A 36 20.162 -4.115 3.311 1.00 0.00 O ATOM 548 CB ARG A 36 22.056 -2.938 1.659 1.00 0.00 C ATOM 549 CG ARG A 36 22.836 -2.017 2.584 1.00 0.00 C ATOM 550 CD ARG A 36 23.421 -0.835 1.829 1.00 0.00 C ATOM 551 NE ARG A 36 22.431 0.216 1.602 1.00 0.00 N ATOM 552 CZ ARG A 36 21.987 1.034 2.554 1.00 0.00 C ATOM 553 NH1 ARG A 36 22.439 0.922 3.798 1.00 0.00 N ATOM 554 NH2 ARG A 36 21.086 1.961 2.263 1.00 0.00 N ATOM 0 H ARG A 36 20.923 -5.563 0.792 1.00 0.00 H new ATOM 0 HA ARG A 36 23.186 -4.628 2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 36 22.411 -2.799 0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 36 21.005 -2.648 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.181 -1.656 3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 36 23.639 -2.577 3.064 1.00 0.00 H new ATOM 0 HD2 ARG A 36 24.261 -0.426 2.391 1.00 0.00 H new ATOM 0 HD3 ARG A 36 23.814 -1.176 0.871 1.00 0.00 H new ATOM 0 HE ARG A 36 22.059 0.329 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 36 23.129 0.207 4.027 1.00 0.00 H new ATOM 0 HH12 ARG A 36 22.096 1.551 4.524 1.00 0.00 H new ATOM 0 HH21 ARG A 36 20.733 2.048 1.310 1.00 0.00 H new ATOM 0 HH22 ARG A 36 20.746 2.588 2.992 1.00 0.00 H new ATOM 568 N PRO A 37 21.571 -5.724 4.018 1.00 0.00 N ATOM 569 CA PRO A 37 20.739 -6.128 5.155 1.00 0.00 C ATOM 570 C PRO A 37 20.368 -4.949 6.051 1.00 0.00 C ATOM 571 O PRO A 37 21.232 -4.336 6.677 1.00 0.00 O ATOM 572 CB PRO A 37 21.628 -7.116 5.918 1.00 0.00 C ATOM 573 CG PRO A 37 22.566 -7.649 4.892 1.00 0.00 C ATOM 574 CD PRO A 37 22.809 -6.522 3.927 1.00 0.00 C ATOM 0 HA PRO A 37 19.789 -6.552 4.830 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.165 -6.622 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.038 -7.914 6.368 1.00 0.00 H new ATOM 0 HG2 PRO A 37 23.499 -7.979 5.350 1.00 0.00 H new ATOM 0 HG3 PRO A 37 22.138 -8.513 4.383 1.00 0.00 H new ATOM 0 HD2 PRO A 37 23.686 -5.937 4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 37 22.978 -6.889 2.914 1.00 0.00 H new ATOM 582 N LYS A 38 19.077 -4.639 6.109 1.00 0.00 N ATOM 583 CA LYS A 38 18.592 -3.535 6.929 1.00 0.00 C ATOM 584 C LYS A 38 18.589 -3.912 8.409 1.00 0.00 C ATOM 585 O LYS A 38 18.609 -3.043 9.281 1.00 0.00 O ATOM 586 CB LYS A 38 17.185 -3.125 6.490 1.00 0.00 C ATOM 587 CG LYS A 38 16.130 -4.189 6.746 1.00 0.00 C ATOM 588 CD LYS A 38 14.725 -3.614 6.650 1.00 0.00 C ATOM 589 CE LYS A 38 14.401 -2.728 7.842 1.00 0.00 C ATOM 590 NZ LYS A 38 14.404 -3.493 9.120 1.00 0.00 N ATOM 0 H LYS A 38 18.348 -5.137 5.598 1.00 0.00 H new ATOM 0 HA LYS A 38 19.268 -2.691 6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 38 16.902 -2.212 7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 38 17.200 -2.890 5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.244 -4.997 6.024 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.281 -4.622 7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.629 -3.037 5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.001 -4.427 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.129 -1.919 7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.424 -2.267 7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.476 -3.403 9.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.597 -4.496 8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.141 -3.115 9.749 1.00 0.00 H new ATOM 604 N LYS A 39 18.564 -5.214 8.687 1.00 0.00 N ATOM 605 CA LYS A 39 18.559 -5.706 10.061 1.00 0.00 C ATOM 606 C LYS A 39 17.239 -5.379 10.754 1.00 0.00 C ATOM 607 O LYS A 39 16.945 -4.218 11.038 1.00 0.00 O ATOM 608 CB LYS A 39 19.725 -5.107 10.852 1.00 0.00 C ATOM 609 CG LYS A 39 21.057 -5.186 10.122 1.00 0.00 C ATOM 610 CD LYS A 39 21.871 -6.388 10.575 1.00 0.00 C ATOM 611 CE LYS A 39 23.057 -6.638 9.657 1.00 0.00 C ATOM 612 NZ LYS A 39 23.337 -8.092 9.498 1.00 0.00 N ATOM 0 H LYS A 39 18.547 -5.947 7.978 1.00 0.00 H new ATOM 0 HA LYS A 39 18.674 -6.789 10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.504 -4.063 11.076 1.00 0.00 H new ATOM 0 HB3 LYS A 39 19.811 -5.627 11.806 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.881 -5.248 9.048 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.625 -4.273 10.300 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.226 -6.225 11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.234 -7.272 10.597 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.860 -6.197 8.680 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.939 -6.140 10.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.152 -8.221 8.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.550 -8.508 10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.504 -8.563 9.091 1.00 0.00 H new ATOM 626 N LYS A 40 16.445 -6.412 11.020 1.00 0.00 N ATOM 627 CA LYS A 40 15.156 -6.237 11.680 1.00 0.00 C ATOM 628 C LYS A 40 15.305 -6.309 13.192 1.00 0.00 C ATOM 629 O LYS A 40 15.194 -5.301 13.889 1.00 0.00 O ATOM 630 CB LYS A 40 14.168 -7.303 11.201 1.00 0.00 C ATOM 631 CG LYS A 40 13.362 -6.880 9.983 1.00 0.00 C ATOM 632 CD LYS A 40 12.136 -6.075 10.381 1.00 0.00 C ATOM 633 CE LYS A 40 10.939 -6.414 9.506 1.00 0.00 C ATOM 634 NZ LYS A 40 9.698 -5.740 9.978 1.00 0.00 N ATOM 0 H LYS A 40 16.672 -7.379 10.788 1.00 0.00 H new ATOM 0 HA LYS A 40 14.772 -5.251 11.419 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.716 -8.215 10.965 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.483 -7.544 12.014 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.989 -6.286 9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.053 -7.764 9.424 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.893 -6.273 11.425 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.357 -5.011 10.301 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.145 -6.117 8.478 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.787 -7.493 9.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.905 -5.997 9.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.487 -6.043 10.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.834 -4.709 9.958 1.00 0.00 H new ATOM 648 N LYS A 41 15.557 -7.511 13.693 1.00 0.00 N ATOM 649 CA LYS A 41 15.724 -7.725 15.125 1.00 0.00 C ATOM 650 C LYS A 41 17.200 -7.758 15.504 1.00 0.00 C ATOM 651 O LYS A 41 17.588 -7.282 16.570 1.00 0.00 O ATOM 652 CB LYS A 41 15.046 -9.032 15.547 1.00 0.00 C ATOM 653 CG LYS A 41 13.641 -8.839 16.097 1.00 0.00 C ATOM 654 CD LYS A 41 12.593 -8.989 15.007 1.00 0.00 C ATOM 655 CE LYS A 41 11.208 -9.209 15.595 1.00 0.00 C ATOM 656 NZ LYS A 41 10.148 -9.165 14.549 1.00 0.00 N ATOM 0 H LYS A 41 15.650 -8.355 13.128 1.00 0.00 H new ATOM 0 HA LYS A 41 15.254 -6.893 15.649 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.002 -9.702 14.689 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.659 -9.522 16.303 1.00 0.00 H new ATOM 0 HG2 LYS A 41 13.454 -9.568 16.886 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.558 -7.851 16.550 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.587 -8.097 14.381 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.854 -9.828 14.363 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.178 -10.173 16.102 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.008 -8.446 16.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.219 -9.319 14.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.160 -8.236 14.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.325 -9.909 13.844 1.00 0.00 H new ATOM 670 N HIS A 42 18.020 -8.321 14.622 1.00 0.00 N ATOM 671 CA HIS A 42 19.455 -8.415 14.864 1.00 0.00 C ATOM 672 C HIS A 42 20.240 -8.202 13.574 1.00 0.00 C ATOM 673 O HIS A 42 19.638 -7.727 12.587 1.00 0.00 O ATOM 674 CB HIS A 42 19.804 -9.776 15.469 1.00 0.00 C ATOM 675 CG HIS A 42 19.259 -10.935 14.688 1.00 0.00 C ATOM 676 ND1 HIS A 42 18.351 -11.831 15.210 1.00 0.00 N ATOM 677 CD2 HIS A 42 19.502 -11.338 13.419 1.00 0.00 C ATOM 678 CE1 HIS A 42 18.058 -12.738 14.295 1.00 0.00 C ATOM 679 NE2 HIS A 42 18.741 -12.462 13.199 1.00 0.00 N ATOM 680 OXT HIS A 42 21.448 -8.515 13.558 1.00 0.00 O ATOM 0 H HIS A 42 17.715 -8.719 13.734 1.00 0.00 H new ATOM 0 HA HIS A 42 19.731 -7.631 15.569 1.00 0.00 H new ATOM 0 HB2 HIS A 42 20.888 -9.869 15.533 1.00 0.00 H new ATOM 0 HB3 HIS A 42 19.419 -9.821 16.488 1.00 0.00 H new ATOM 0 HD2 HIS A 42 20.168 -10.866 12.712 1.00 0.00 H new ATOM 0 HE1 HIS A 42 17.375 -13.565 14.422 1.00 0.00 H new ATOM 0 HE2 HIS A 42 18.709 -12.996 12.330 1.00 0.00 H new TER 689 HIS A 42