USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.122 (180deg=-0.726) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.914 F(o=-2.3!,f=-0.91) USER MOD Single : A 19 SER OG : rot -97:sc= 0.768 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -4.3! C(o=-6.9!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.612 -17.805 3.423 1.00 0.00 N ATOM 2 CA GLY A 1 -4.912 -16.853 4.330 1.00 0.00 C ATOM 3 C GLY A 1 -5.324 -15.426 3.986 1.00 0.00 C ATOM 4 O GLY A 1 -4.913 -14.881 2.961 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.331 -18.778 3.658 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.640 -17.704 3.540 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.354 -17.598 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.160 -17.074 5.368 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.832 -16.965 4.229 1.00 0.00 H new ATOM 10 N VAL A 2 -6.139 -14.826 4.848 1.00 0.00 N ATOM 11 CA VAL A 2 -6.602 -13.466 4.628 1.00 0.00 C ATOM 12 C VAL A 2 -5.457 -12.474 4.820 1.00 0.00 C ATOM 13 O VAL A 2 -5.378 -11.462 4.124 1.00 0.00 O ATOM 14 CB VAL A 2 -7.734 -13.148 5.609 1.00 0.00 C ATOM 15 CG1 VAL A 2 -9.064 -13.651 5.044 1.00 0.00 C ATOM 16 CG2 VAL A 2 -7.456 -13.837 6.947 1.00 0.00 C ATOM 0 H VAL A 2 -6.490 -15.261 5.701 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.969 -13.379 3.605 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.790 -12.070 5.757 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.867 -13.423 5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.264 -13.160 4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.010 -14.729 4.892 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.261 -13.612 7.647 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.398 -14.915 6.796 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.511 -13.476 7.353 1.00 0.00 H new ATOM 26 N VAL A 3 -4.573 -12.773 5.765 1.00 0.00 N ATOM 27 CA VAL A 3 -3.436 -11.900 6.037 1.00 0.00 C ATOM 28 C VAL A 3 -2.638 -11.649 4.761 1.00 0.00 C ATOM 29 O VAL A 3 -2.121 -10.553 4.547 1.00 0.00 O ATOM 30 CB VAL A 3 -2.529 -12.537 7.091 1.00 0.00 C ATOM 31 CG1 VAL A 3 -1.379 -11.583 7.418 1.00 0.00 C ATOM 32 CG2 VAL A 3 -3.339 -12.812 8.360 1.00 0.00 C ATOM 0 H VAL A 3 -4.620 -13.606 6.352 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.813 -10.948 6.411 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.126 -13.474 6.706 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.732 -12.037 8.169 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.802 -11.385 6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.782 -10.646 7.804 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.694 -13.266 9.112 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.741 -11.875 8.745 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.159 -13.491 8.128 1.00 0.00 H new ATOM 42 N ASP A 4 -2.544 -12.672 3.918 1.00 0.00 N ATOM 43 CA ASP A 4 -1.807 -12.552 2.665 1.00 0.00 C ATOM 44 C ASP A 4 -2.431 -11.482 1.775 1.00 0.00 C ATOM 45 O ASP A 4 -1.747 -10.569 1.313 1.00 0.00 O ATOM 46 CB ASP A 4 -1.803 -13.893 1.930 1.00 0.00 C ATOM 47 CG ASP A 4 -1.095 -13.750 0.587 1.00 0.00 C ATOM 48 OD1 ASP A 4 0.125 -13.755 0.579 1.00 0.00 O ATOM 49 OD2 ASP A 4 -1.784 -13.638 -0.415 1.00 0.00 O ATOM 0 H ASP A 4 -2.965 -13.587 4.078 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.782 -12.262 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.302 -14.648 2.536 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.826 -14.236 1.776 1.00 0.00 H new ATOM 54 N ILE A 5 -3.734 -11.601 1.540 1.00 0.00 N ATOM 55 CA ILE A 5 -4.439 -10.637 0.703 1.00 0.00 C ATOM 56 C ILE A 5 -4.221 -9.220 1.224 1.00 0.00 C ATOM 57 O ILE A 5 -3.922 -8.304 0.457 1.00 0.00 O ATOM 58 CB ILE A 5 -5.935 -10.952 0.686 1.00 0.00 C ATOM 59 CG1 ILE A 5 -6.150 -12.365 0.138 1.00 0.00 C ATOM 60 CG2 ILE A 5 -6.660 -9.945 -0.207 1.00 0.00 C ATOM 61 CD1 ILE A 5 -7.581 -12.817 0.436 1.00 0.00 C ATOM 0 H ILE A 5 -4.319 -12.349 1.914 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.044 -10.706 -0.311 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.331 -10.888 1.700 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.969 -12.381 -0.937 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.438 -13.054 0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.726 -10.170 -0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.506 -8.938 0.181 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.265 -10.008 -1.221 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.734 -13.823 0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.746 -12.817 1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.285 -12.133 -0.038 1.00 0.00 H new ATOM 73 N LEU A 6 -4.370 -9.048 2.533 1.00 0.00 N ATOM 74 CA LEU A 6 -4.185 -7.739 3.149 1.00 0.00 C ATOM 75 C LEU A 6 -2.801 -7.187 2.815 1.00 0.00 C ATOM 76 O LEU A 6 -2.650 -6.004 2.508 1.00 0.00 O ATOM 77 CB LEU A 6 -4.349 -7.853 4.671 1.00 0.00 C ATOM 78 CG LEU A 6 -4.992 -6.577 5.225 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.120 -6.690 6.745 1.00 0.00 C ATOM 80 CD2 LEU A 6 -4.118 -5.369 4.875 1.00 0.00 C ATOM 0 H LEU A 6 -4.617 -9.793 3.184 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.938 -7.056 2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.967 -8.717 4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.378 -8.014 5.139 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.981 -6.449 4.785 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.577 -5.783 7.140 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.743 -7.549 6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.131 -6.819 7.185 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.576 -4.462 5.269 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.129 -5.496 5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.026 -5.288 3.792 1.00 0.00 H new ATOM 92 N LYS A 7 -1.794 -8.053 2.879 1.00 0.00 N ATOM 93 CA LYS A 7 -0.431 -7.654 2.584 1.00 0.00 C ATOM 94 C LYS A 7 -0.344 -7.008 1.202 1.00 0.00 C ATOM 95 O LYS A 7 0.167 -5.898 1.056 1.00 0.00 O ATOM 96 CB LYS A 7 0.470 -8.889 2.643 1.00 0.00 C ATOM 97 CG LYS A 7 1.870 -8.493 3.116 1.00 0.00 C ATOM 98 CD LYS A 7 1.814 -8.115 4.604 1.00 0.00 C ATOM 99 CE LYS A 7 2.894 -8.878 5.378 1.00 0.00 C ATOM 100 NZ LYS A 7 2.778 -8.566 6.830 1.00 0.00 N ATOM 0 H LYS A 7 -1.901 -9.035 3.133 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.104 -6.920 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.044 -9.628 3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.528 -9.355 1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.565 -9.319 2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.241 -7.653 2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.961 -7.041 4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.830 -8.348 5.010 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.784 -9.950 5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.883 -8.600 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.511 -9.084 7.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.903 -7.544 6.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.839 -8.852 7.173 1.00 0.00 H new ATOM 114 N GLY A 8 -0.847 -7.713 0.194 1.00 0.00 N ATOM 115 CA GLY A 8 -0.820 -7.200 -1.171 1.00 0.00 C ATOM 116 C GLY A 8 -1.592 -5.894 -1.277 1.00 0.00 C ATOM 117 O GLY A 8 -1.329 -5.071 -2.155 1.00 0.00 O ATOM 0 H GLY A 8 -1.275 -8.633 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.212 -7.043 -1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.250 -7.937 -1.849 1.00 0.00 H new ATOM 121 N ALA A 9 -2.546 -5.712 -0.378 1.00 0.00 N ATOM 122 CA ALA A 9 -3.360 -4.502 -0.370 1.00 0.00 C ATOM 123 C ALA A 9 -2.538 -3.308 0.104 1.00 0.00 C ATOM 124 O ALA A 9 -2.742 -2.183 -0.352 1.00 0.00 O ATOM 125 CB ALA A 9 -4.570 -4.690 0.548 1.00 0.00 C ATOM 0 H ALA A 9 -2.777 -6.383 0.355 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.704 -4.311 -1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.172 -3.781 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.173 -5.524 0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.229 -4.898 1.562 1.00 0.00 H new ATOM 131 N ALA A 10 -1.609 -3.561 1.019 1.00 0.00 N ATOM 132 CA ALA A 10 -0.761 -2.498 1.547 1.00 0.00 C ATOM 133 C ALA A 10 0.066 -1.871 0.429 1.00 0.00 C ATOM 134 O ALA A 10 0.342 -0.672 0.447 1.00 0.00 O ATOM 135 CB ALA A 10 0.173 -3.059 2.621 1.00 0.00 C ATOM 0 H ALA A 10 -1.424 -4.485 1.408 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.400 -1.732 1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.803 -2.259 3.010 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.419 -3.482 3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.801 -3.836 2.187 1.00 0.00 H new ATOM 141 N LYS A 11 0.457 -2.690 -0.542 1.00 0.00 N ATOM 142 CA LYS A 11 1.253 -2.207 -1.662 1.00 0.00 C ATOM 143 C LYS A 11 0.477 -1.165 -2.465 1.00 0.00 C ATOM 144 O LYS A 11 1.056 -0.212 -2.987 1.00 0.00 O ATOM 145 CB LYS A 11 1.639 -3.372 -2.568 1.00 0.00 C ATOM 146 CG LYS A 11 2.881 -3.002 -3.383 1.00 0.00 C ATOM 147 CD LYS A 11 3.215 -4.141 -4.349 1.00 0.00 C ATOM 148 CE LYS A 11 4.239 -3.654 -5.377 1.00 0.00 C ATOM 149 NZ LYS A 11 5.217 -2.747 -4.711 1.00 0.00 N ATOM 0 H LYS A 11 0.237 -3.685 -0.575 1.00 0.00 H new ATOM 0 HA LYS A 11 2.156 -1.742 -1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.837 -4.261 -1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.813 -3.615 -3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.704 -2.081 -3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.724 -2.816 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.613 -4.994 -3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.311 -4.481 -4.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.758 -4.504 -5.820 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.735 -3.130 -6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.067 -2.659 -5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.787 -1.809 -4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.479 -3.140 -3.784 1.00 0.00 H new ATOM 163 N ASP A 12 -0.836 -1.355 -2.557 1.00 0.00 N ATOM 164 CA ASP A 12 -1.681 -0.428 -3.296 1.00 0.00 C ATOM 165 C ASP A 12 -1.703 0.934 -2.605 1.00 0.00 C ATOM 166 O ASP A 12 -1.752 1.974 -3.262 1.00 0.00 O ATOM 167 CB ASP A 12 -3.104 -0.993 -3.391 1.00 0.00 C ATOM 168 CG ASP A 12 -3.304 -1.697 -4.730 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.679 -1.028 -5.679 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.081 -2.896 -4.786 1.00 0.00 O ATOM 0 H ASP A 12 -1.333 -2.137 -2.132 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.277 -0.301 -4.300 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.280 -1.693 -2.574 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.831 -0.188 -3.283 1.00 0.00 H new ATOM 175 N ILE A 13 -1.666 0.920 -1.277 1.00 0.00 N ATOM 176 CA ILE A 13 -1.680 2.160 -0.509 1.00 0.00 C ATOM 177 C ILE A 13 -0.311 2.829 -0.553 1.00 0.00 C ATOM 178 O ILE A 13 -0.205 4.036 -0.772 1.00 0.00 O ATOM 179 CB ILE A 13 -2.064 1.872 0.944 1.00 0.00 C ATOM 180 CG1 ILE A 13 -3.294 0.964 0.975 1.00 0.00 C ATOM 181 CG2 ILE A 13 -2.384 3.187 1.656 1.00 0.00 C ATOM 182 CD1 ILE A 13 -3.693 0.694 2.427 1.00 0.00 C ATOM 0 H ILE A 13 -1.626 0.071 -0.713 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.416 2.832 -0.951 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.234 1.378 1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.120 1.434 0.441 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.079 0.025 0.465 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.658 2.983 2.691 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.508 3.836 1.633 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.215 3.681 1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.570 0.047 2.449 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.868 0.206 2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -3.926 1.637 2.922 1.00 0.00 H new ATOM 194 N ALA A 14 0.736 2.037 -0.343 1.00 0.00 N ATOM 195 CA ALA A 14 2.096 2.563 -0.362 1.00 0.00 C ATOM 196 C ALA A 14 2.404 3.195 -1.716 1.00 0.00 C ATOM 197 O ALA A 14 3.151 4.170 -1.801 1.00 0.00 O ATOM 198 CB ALA A 14 3.095 1.440 -0.081 1.00 0.00 C ATOM 0 H ALA A 14 0.670 1.036 -0.159 1.00 0.00 H new ATOM 0 HA ALA A 14 2.183 3.326 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.108 1.842 -0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.891 1.009 0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.999 0.668 -0.844 1.00 0.00 H new ATOM 204 N GLY A 15 1.822 2.635 -2.771 1.00 0.00 N ATOM 205 CA GLY A 15 2.041 3.152 -4.116 1.00 0.00 C ATOM 206 C GLY A 15 1.394 4.523 -4.281 1.00 0.00 C ATOM 207 O GLY A 15 2.048 5.484 -4.687 1.00 0.00 O ATOM 0 H GLY A 15 1.199 1.829 -2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.111 3.224 -4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.627 2.459 -4.849 1.00 0.00 H new ATOM 211 N HIS A 16 0.107 4.606 -3.963 1.00 0.00 N ATOM 212 CA HIS A 16 -0.617 5.866 -4.080 1.00 0.00 C ATOM 213 C HIS A 16 0.009 6.923 -3.173 1.00 0.00 C ATOM 214 O HIS A 16 0.007 8.112 -3.494 1.00 0.00 O ATOM 215 CB HIS A 16 -2.095 5.649 -3.716 1.00 0.00 C ATOM 216 CG HIS A 16 -2.515 6.600 -2.624 1.00 0.00 C ATOM 217 ND1 HIS A 16 -2.194 6.666 -1.292 1.00 0.00 N flip ATOM 218 CD2 HIS A 16 -3.382 7.656 -2.858 1.00 0.00 C flip ATOM 219 CE1 HIS A 16 -2.849 7.746 -0.705 1.00 0.00 C flip ATOM 220 NE2 HIS A 16 -3.552 8.307 -1.692 1.00 0.00 N flip ATOM 0 H HIS A 16 -0.452 3.823 -3.625 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.555 6.220 -5.109 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.719 5.800 -4.597 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.248 4.620 -3.389 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.838 7.910 -3.803 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.799 8.062 0.327 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.145 9.129 -1.577 1.00 0.00 H new ATOM 228 N LEU A 17 0.541 6.481 -2.038 1.00 0.00 N ATOM 229 CA LEU A 17 1.165 7.395 -1.091 1.00 0.00 C ATOM 230 C LEU A 17 2.434 8.003 -1.679 1.00 0.00 C ATOM 231 O LEU A 17 2.554 9.222 -1.793 1.00 0.00 O ATOM 232 CB LEU A 17 1.501 6.654 0.202 1.00 0.00 C ATOM 233 CG LEU A 17 1.607 7.651 1.366 1.00 0.00 C ATOM 234 CD1 LEU A 17 0.221 7.898 1.968 1.00 0.00 C ATOM 235 CD2 LEU A 17 2.530 7.081 2.446 1.00 0.00 C ATOM 0 H LEU A 17 0.552 5.501 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 17 0.462 8.200 -0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.732 5.912 0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.441 6.114 0.088 1.00 0.00 H new ATOM 0 HG LEU A 17 2.013 8.591 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.303 8.606 2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.440 8.307 1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.188 6.957 2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.605 7.789 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.123 6.138 2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.520 6.909 2.025 1.00 0.00 H new ATOM 247 N ALA A 18 3.382 7.148 -2.048 1.00 0.00 N ATOM 248 CA ALA A 18 4.640 7.617 -2.618 1.00 0.00 C ATOM 249 C ALA A 18 4.390 8.420 -3.890 1.00 0.00 C ATOM 250 O ALA A 18 5.297 9.067 -4.415 1.00 0.00 O ATOM 251 CB ALA A 18 5.542 6.426 -2.937 1.00 0.00 C ATOM 0 H ALA A 18 3.305 6.134 -1.964 1.00 0.00 H new ATOM 0 HA ALA A 18 5.129 8.261 -1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.480 6.783 -3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.747 5.870 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.044 5.774 -3.654 1.00 0.00 H new ATOM 257 N SER A 19 3.159 8.369 -4.384 1.00 0.00 N ATOM 258 CA SER A 19 2.802 9.088 -5.599 1.00 0.00 C ATOM 259 C SER A 19 2.862 10.598 -5.382 1.00 0.00 C ATOM 260 O SER A 19 3.205 11.349 -6.295 1.00 0.00 O ATOM 261 CB SER A 19 1.391 8.685 -6.036 1.00 0.00 C ATOM 262 OG SER A 19 0.474 9.710 -5.677 1.00 0.00 O ATOM 0 H SER A 19 2.395 7.840 -3.964 1.00 0.00 H new ATOM 0 HA SER A 19 3.519 8.827 -6.377 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.365 8.520 -7.113 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.106 7.745 -5.563 1.00 0.00 H new ATOM 0 HG SER A 19 0.038 9.477 -4.831 1.00 0.00 H new ATOM 268 N LYS A 20 2.519 11.040 -4.175 1.00 0.00 N ATOM 269 CA LYS A 20 2.533 12.469 -3.862 1.00 0.00 C ATOM 270 C LYS A 20 3.823 12.868 -3.149 1.00 0.00 C ATOM 271 O LYS A 20 4.184 14.044 -3.114 1.00 0.00 O ATOM 272 CB LYS A 20 1.328 12.825 -2.986 1.00 0.00 C ATOM 273 CG LYS A 20 1.467 12.136 -1.625 1.00 0.00 C ATOM 274 CD LYS A 20 1.647 13.184 -0.523 1.00 0.00 C ATOM 275 CE LYS A 20 1.695 12.490 0.840 1.00 0.00 C ATOM 276 NZ LYS A 20 1.540 13.507 1.919 1.00 0.00 N ATOM 0 H LYS A 20 2.231 10.438 -3.404 1.00 0.00 H new ATOM 0 HA LYS A 20 2.478 13.019 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.267 13.905 -2.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.405 12.510 -3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.583 11.531 -1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.321 11.458 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.566 13.747 -0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.825 13.900 -0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.902 11.746 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.640 11.960 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.572 13.037 2.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.312 14.201 1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.627 13.993 1.809 1.00 0.00 H new ATOM 290 N VAL A 21 4.509 11.886 -2.573 1.00 0.00 N ATOM 291 CA VAL A 21 5.753 12.154 -1.858 1.00 0.00 C ATOM 292 C VAL A 21 6.745 12.891 -2.748 1.00 0.00 C ATOM 293 O VAL A 21 7.707 13.480 -2.256 1.00 0.00 O ATOM 294 CB VAL A 21 6.369 10.842 -1.365 1.00 0.00 C ATOM 295 CG1 VAL A 21 7.768 11.108 -0.803 1.00 0.00 C ATOM 296 CG2 VAL A 21 5.485 10.248 -0.266 1.00 0.00 C ATOM 0 H VAL A 21 4.228 10.905 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 21 5.524 12.788 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 21 6.441 10.141 -2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.204 10.172 -0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.399 11.532 -1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.699 11.809 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.922 9.314 0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.414 10.951 0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.489 10.055 -0.665 1.00 0.00 H new ATOM 306 N MET A 22 6.505 12.869 -4.055 1.00 0.00 N ATOM 307 CA MET A 22 7.394 13.558 -4.980 1.00 0.00 C ATOM 308 C MET A 22 7.746 14.928 -4.417 1.00 0.00 C ATOM 309 O MET A 22 8.843 15.434 -4.637 1.00 0.00 O ATOM 310 CB MET A 22 6.721 13.713 -6.344 1.00 0.00 C ATOM 311 CG MET A 22 6.312 12.335 -6.867 1.00 0.00 C ATOM 312 SD MET A 22 5.942 12.445 -8.636 1.00 0.00 S ATOM 313 CE MET A 22 6.369 10.740 -9.063 1.00 0.00 C ATOM 0 H MET A 22 5.717 12.390 -4.491 1.00 0.00 H new ATOM 0 HA MET A 22 8.304 12.971 -5.105 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.845 14.357 -6.259 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.403 14.193 -7.046 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.114 11.617 -6.697 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.439 11.973 -6.324 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.213 10.582 -10.130 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.415 10.555 -8.818 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.737 10.054 -8.498 1.00 0.00 H new ATOM 323 N ASN A 23 6.786 15.492 -3.680 1.00 0.00 N ATOM 324 CA ASN A 23 6.918 16.801 -3.034 1.00 0.00 C ATOM 325 C ASN A 23 5.640 17.608 -3.227 1.00 0.00 C ATOM 326 O ASN A 23 5.667 18.695 -3.804 1.00 0.00 O ATOM 327 CB ASN A 23 8.106 17.584 -3.591 1.00 0.00 C ATOM 328 CG ASN A 23 9.403 17.058 -2.988 1.00 0.00 C ATOM 329 OD1 ASN A 23 9.348 16.127 -2.080 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 10.490 17.507 -3.355 1.00 0.00 N flip ATOM 0 H ASN A 23 5.884 15.047 -3.513 1.00 0.00 H new ATOM 0 HA ASN A 23 7.091 16.631 -1.971 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.136 17.492 -4.677 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.993 18.644 -3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.526 18.237 -4.067 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.354 17.149 -2.947 1.00 0.00 H new HETATM 337 N NH2 A 24 4.512 17.132 -2.775 1.00 0.00 N TER 340 NH2 A 24