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 Set 1.1: A 16 HIS : no HD1:sc= -0.168 X(o=-0.36,f=-0.48) USER MOD Set 1.2: A 19 SER OG : rot -83:sc= -0.189 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= -0.0333 (180deg=-0.422) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -1.71! (180deg=-2.47!) USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= -1.45 (180deg=-4.31!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.55! X(o=-1.6!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.847 8.381 -3.725 1.00 0.00 N ATOM 2 CA GLY A 1 -14.359 9.324 -2.679 1.00 0.00 C ATOM 3 C GLY A 1 -12.845 9.203 -2.549 1.00 0.00 C ATOM 4 O GLY A 1 -12.329 8.158 -2.153 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.880 8.464 -3.813 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.402 8.613 -4.636 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.600 7.407 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.631 10.346 -2.941 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.835 9.102 -1.724 1.00 0.00 H new ATOM 10 N VAL A 2 -12.139 10.278 -2.884 1.00 0.00 N ATOM 11 CA VAL A 2 -10.683 10.280 -2.801 1.00 0.00 C ATOM 12 C VAL A 2 -10.222 9.787 -1.433 1.00 0.00 C ATOM 13 O VAL A 2 -9.195 9.116 -1.317 1.00 0.00 O ATOM 14 CB VAL A 2 -10.147 11.692 -3.041 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.620 12.193 -4.407 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.670 12.626 -1.948 1.00 0.00 C ATOM 0 H VAL A 2 -12.548 11.153 -3.213 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.295 9.608 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.057 11.676 -3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.238 13.199 -4.578 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.250 11.527 -5.187 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.710 12.210 -4.431 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.289 13.633 -2.117 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.760 12.641 -1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.334 12.270 -0.974 1.00 0.00 H new ATOM 26 N VAL A 3 -10.984 10.125 -0.400 1.00 0.00 N ATOM 27 CA VAL A 3 -10.642 9.713 0.956 1.00 0.00 C ATOM 28 C VAL A 3 -10.568 8.190 1.050 1.00 0.00 C ATOM 29 O VAL A 3 -9.630 7.638 1.622 1.00 0.00 O ATOM 30 CB VAL A 3 -11.684 10.247 1.945 1.00 0.00 C ATOM 31 CG1 VAL A 3 -13.089 9.857 1.480 1.00 0.00 C ATOM 32 CG2 VAL A 3 -11.427 9.655 3.333 1.00 0.00 C ATOM 0 H VAL A 3 -11.837 10.679 -0.474 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.665 10.126 1.208 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.607 11.333 1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.825 10.239 2.187 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.277 10.282 0.494 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -13.166 8.771 1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.169 10.036 4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.499 8.568 3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -10.430 9.938 3.670 1.00 0.00 H new ATOM 42 N ASP A 4 -11.565 7.518 0.487 1.00 0.00 N ATOM 43 CA ASP A 4 -11.607 6.061 0.514 1.00 0.00 C ATOM 44 C ASP A 4 -10.519 5.467 -0.378 1.00 0.00 C ATOM 45 O ASP A 4 -10.033 4.367 -0.126 1.00 0.00 O ATOM 46 CB ASP A 4 -12.977 5.569 0.044 1.00 0.00 C ATOM 47 CG ASP A 4 -13.134 4.086 0.360 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.498 3.775 1.483 1.00 0.00 O ATOM 49 OD2 ASP A 4 -12.887 3.283 -0.524 1.00 0.00 O ATOM 0 H ASP A 4 -12.352 7.956 0.008 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.433 5.735 1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.766 6.139 0.535 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.084 5.734 -1.028 1.00 0.00 H new ATOM 54 N ILE A 5 -10.160 6.190 -1.430 1.00 0.00 N ATOM 55 CA ILE A 5 -9.149 5.716 -2.363 1.00 0.00 C ATOM 56 C ILE A 5 -7.739 5.891 -1.807 1.00 0.00 C ATOM 57 O ILE A 5 -6.838 5.112 -2.121 1.00 0.00 O ATOM 58 CB ILE A 5 -9.270 6.475 -3.684 1.00 0.00 C ATOM 59 CG1 ILE A 5 -10.636 6.183 -4.314 1.00 0.00 C ATOM 60 CG2 ILE A 5 -8.162 6.021 -4.638 1.00 0.00 C ATOM 61 CD1 ILE A 5 -10.868 7.126 -5.497 1.00 0.00 C ATOM 0 H ILE A 5 -10.553 7.104 -1.658 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.320 4.651 -2.523 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.174 7.545 -3.499 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.679 5.146 -4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.425 6.312 -3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.249 6.562 -5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.190 6.226 -4.190 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.258 4.951 -4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.840 6.917 -5.944 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.843 8.159 -5.149 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.086 6.975 -6.242 1.00 0.00 H new ATOM 73 N LEU A 6 -7.546 6.925 -1.001 1.00 0.00 N ATOM 74 CA LEU A 6 -6.235 7.203 -0.432 1.00 0.00 C ATOM 75 C LEU A 6 -5.709 6.007 0.367 1.00 0.00 C ATOM 76 O LEU A 6 -4.511 5.723 0.346 1.00 0.00 O ATOM 77 CB LEU A 6 -6.312 8.465 0.445 1.00 0.00 C ATOM 78 CG LEU A 6 -6.638 8.100 1.903 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.367 7.632 2.636 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.223 9.326 2.628 1.00 0.00 C ATOM 0 H LEU A 6 -8.276 7.582 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.531 7.379 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.363 9.000 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.075 9.138 0.055 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.368 7.290 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.614 7.377 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.959 6.755 2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.627 8.432 2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.453 9.063 3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.496 10.138 2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.135 9.646 2.124 1.00 0.00 H new ATOM 92 N LYS A 7 -6.597 5.314 1.074 1.00 0.00 N ATOM 93 CA LYS A 7 -6.198 4.172 1.870 1.00 0.00 C ATOM 94 C LYS A 7 -5.823 2.986 0.984 1.00 0.00 C ATOM 95 O LYS A 7 -4.991 2.159 1.358 1.00 0.00 O ATOM 96 CB LYS A 7 -7.346 3.802 2.805 1.00 0.00 C ATOM 97 CG LYS A 7 -8.471 3.138 2.009 1.00 0.00 C ATOM 98 CD LYS A 7 -9.826 3.630 2.522 1.00 0.00 C ATOM 99 CE LYS A 7 -10.075 3.076 3.927 1.00 0.00 C ATOM 100 NZ LYS A 7 -10.305 1.606 3.847 1.00 0.00 N ATOM 0 H LYS A 7 -7.594 5.527 1.108 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.315 4.432 2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.990 3.126 3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.721 4.694 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.366 3.371 0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.407 2.054 2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.845 4.720 2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.620 3.309 1.848 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.220 3.287 4.570 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.939 3.566 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.811 1.287 4.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.874 1.389 3.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.391 1.114 3.784 1.00 0.00 H new ATOM 114 N GLY A 8 -6.442 2.907 -0.191 1.00 0.00 N ATOM 115 CA GLY A 8 -6.162 1.816 -1.118 1.00 0.00 C ATOM 116 C GLY A 8 -4.737 1.908 -1.653 1.00 0.00 C ATOM 117 O GLY A 8 -4.074 0.892 -1.859 1.00 0.00 O ATOM 0 H GLY A 8 -7.135 3.579 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.304 0.860 -0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.869 1.848 -1.947 1.00 0.00 H new ATOM 121 N ALA A 9 -4.271 3.132 -1.877 1.00 0.00 N ATOM 122 CA ALA A 9 -2.925 3.344 -2.389 1.00 0.00 C ATOM 123 C ALA A 9 -1.886 2.884 -1.372 1.00 0.00 C ATOM 124 O ALA A 9 -0.832 2.361 -1.738 1.00 0.00 O ATOM 125 CB ALA A 9 -2.713 4.826 -2.703 1.00 0.00 C ATOM 0 H ALA A 9 -4.803 3.987 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.808 2.759 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.703 4.976 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.436 5.146 -3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.848 5.413 -1.795 1.00 0.00 H new ATOM 131 N ALA A 10 -2.187 3.085 -0.093 1.00 0.00 N ATOM 132 CA ALA A 10 -1.271 2.690 0.971 1.00 0.00 C ATOM 133 C ALA A 10 -1.004 1.189 0.928 1.00 0.00 C ATOM 134 O ALA A 10 0.128 0.746 1.116 1.00 0.00 O ATOM 135 CB ALA A 10 -1.860 3.066 2.332 1.00 0.00 C ATOM 0 H ALA A 10 -3.053 3.516 0.231 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.328 3.216 0.823 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.170 2.768 3.122 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.017 4.144 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.813 2.555 2.470 1.00 0.00 H new ATOM 141 N LYS A 11 -2.054 0.410 0.679 1.00 0.00 N ATOM 142 CA LYS A 11 -1.921 -1.035 0.614 1.00 0.00 C ATOM 143 C LYS A 11 -0.824 -1.427 -0.369 1.00 0.00 C ATOM 144 O LYS A 11 -0.137 -2.431 -0.184 1.00 0.00 O ATOM 145 CB LYS A 11 -3.257 -1.642 0.180 1.00 0.00 C ATOM 146 CG LYS A 11 -4.072 -2.039 1.414 1.00 0.00 C ATOM 147 CD LYS A 11 -5.515 -2.334 1.002 1.00 0.00 C ATOM 148 CE LYS A 11 -5.528 -3.397 -0.098 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.512 -4.443 0.208 1.00 0.00 N ATOM 0 H LYS A 11 -3.000 0.757 0.520 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.648 -1.415 1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.815 -0.924 -0.420 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.083 -2.515 -0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.631 -2.917 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.050 -1.236 2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.086 -2.681 1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.996 -1.423 0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.518 -3.847 -0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.314 -2.939 -1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.717 -5.299 -0.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.565 -4.090 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.543 -4.671 1.222 1.00 0.00 H new ATOM 163 N ASP A 12 -0.669 -0.624 -1.409 1.00 0.00 N ATOM 164 CA ASP A 12 0.348 -0.885 -2.423 1.00 0.00 C ATOM 165 C ASP A 12 1.739 -0.869 -1.799 1.00 0.00 C ATOM 166 O ASP A 12 2.511 -1.815 -1.955 1.00 0.00 O ATOM 167 CB ASP A 12 0.267 0.171 -3.527 1.00 0.00 C ATOM 168 CG ASP A 12 1.161 -0.228 -4.697 1.00 0.00 C ATOM 169 OD1 ASP A 12 0.815 -1.175 -5.383 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.177 0.419 -4.888 1.00 0.00 O ATOM 0 H ASP A 12 -1.230 0.211 -1.576 1.00 0.00 H new ATOM 0 HA ASP A 12 0.166 -1.871 -2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.764 0.277 -3.866 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.575 1.141 -3.137 1.00 0.00 H new ATOM 175 N ILE A 13 2.054 0.212 -1.092 1.00 0.00 N ATOM 176 CA ILE A 13 3.356 0.340 -0.449 1.00 0.00 C ATOM 177 C ILE A 13 3.525 -0.722 0.634 1.00 0.00 C ATOM 178 O ILE A 13 4.563 -1.379 0.715 1.00 0.00 O ATOM 179 CB ILE A 13 3.498 1.730 0.173 1.00 0.00 C ATOM 180 CG1 ILE A 13 3.143 2.793 -0.871 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.940 1.935 0.639 1.00 0.00 C ATOM 182 CD1 ILE A 13 3.216 4.180 -0.230 1.00 0.00 C ATOM 0 H ILE A 13 1.430 1.006 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 13 4.128 0.200 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 13 2.825 1.818 1.026 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.831 2.734 -1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.142 2.614 -1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.042 2.926 1.082 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.194 1.178 1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.614 1.848 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.964 4.937 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.511 4.235 0.599 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.226 4.357 0.140 1.00 0.00 H new ATOM 194 N ALA A 14 2.500 -0.882 1.464 1.00 0.00 N ATOM 195 CA ALA A 14 2.546 -1.866 2.540 1.00 0.00 C ATOM 196 C ALA A 14 2.770 -3.266 1.979 1.00 0.00 C ATOM 197 O ALA A 14 3.468 -4.081 2.581 1.00 0.00 O ATOM 198 CB ALA A 14 1.238 -1.834 3.331 1.00 0.00 C ATOM 0 H ALA A 14 1.633 -0.347 1.414 1.00 0.00 H new ATOM 0 HA ALA A 14 3.377 -1.616 3.200 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.280 -2.571 4.133 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.095 -0.841 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.405 -2.067 2.667 1.00 0.00 H new ATOM 204 N GLY A 15 2.172 -3.539 0.824 1.00 0.00 N ATOM 205 CA GLY A 15 2.315 -4.847 0.194 1.00 0.00 C ATOM 206 C GLY A 15 3.706 -5.013 -0.406 1.00 0.00 C ATOM 207 O GLY A 15 4.307 -6.083 -0.313 1.00 0.00 O ATOM 0 H GLY A 15 1.589 -2.879 0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.136 -5.631 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.562 -4.964 -0.586 1.00 0.00 H new ATOM 211 N HIS A 16 4.211 -3.949 -1.022 1.00 0.00 N ATOM 212 CA HIS A 16 5.532 -3.992 -1.633 1.00 0.00 C ATOM 213 C HIS A 16 6.615 -4.068 -0.561 1.00 0.00 C ATOM 214 O HIS A 16 7.705 -4.582 -0.803 1.00 0.00 O ATOM 215 CB HIS A 16 5.748 -2.750 -2.493 1.00 0.00 C ATOM 216 CG HIS A 16 6.733 -3.053 -3.591 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.568 -4.124 -4.456 1.00 0.00 N ATOM 218 CD2 HIS A 16 7.896 -2.435 -3.976 1.00 0.00 C ATOM 219 CE1 HIS A 16 7.606 -4.118 -5.311 1.00 0.00 C ATOM 220 NE2 HIS A 16 8.446 -3.109 -5.062 1.00 0.00 N ATOM 0 H HIS A 16 3.729 -3.054 -1.110 1.00 0.00 H new ATOM 0 HA HIS A 16 5.595 -4.882 -2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.800 -2.425 -2.922 1.00 0.00 H new ATOM 0 HB3 HIS A 16 6.117 -1.930 -1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.320 -1.559 -3.508 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.744 -4.840 -6.102 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.306 -2.882 -5.561 1.00 0.00 H new ATOM 228 N LEU A 17 6.304 -3.548 0.622 1.00 0.00 N ATOM 229 CA LEU A 17 7.255 -3.556 1.725 1.00 0.00 C ATOM 230 C LEU A 17 7.736 -4.976 2.011 1.00 0.00 C ATOM 231 O LEU A 17 8.933 -5.217 2.166 1.00 0.00 O ATOM 232 CB LEU A 17 6.600 -2.964 2.973 1.00 0.00 C ATOM 233 CG LEU A 17 7.509 -3.147 4.194 1.00 0.00 C ATOM 234 CD1 LEU A 17 8.876 -2.519 3.918 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.872 -2.458 5.404 1.00 0.00 C ATOM 0 H LEU A 17 5.405 -3.118 0.840 1.00 0.00 H new ATOM 0 HA LEU A 17 8.118 -2.951 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.399 -1.904 2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.640 -3.448 3.151 1.00 0.00 H new ATOM 0 HG LEU A 17 7.634 -4.211 4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.519 -2.651 4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.331 -3.003 3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.753 -1.455 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.515 -2.585 6.275 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.750 -1.395 5.195 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.897 -2.902 5.604 1.00 0.00 H new ATOM 247 N ALA A 18 6.795 -5.907 2.089 1.00 0.00 N ATOM 248 CA ALA A 18 7.125 -7.300 2.366 1.00 0.00 C ATOM 249 C ALA A 18 7.743 -7.978 1.145 1.00 0.00 C ATOM 250 O ALA A 18 8.496 -8.944 1.274 1.00 0.00 O ATOM 251 CB ALA A 18 5.864 -8.057 2.786 1.00 0.00 C ATOM 0 H ALA A 18 5.799 -5.725 1.965 1.00 0.00 H new ATOM 0 HA ALA A 18 7.856 -7.319 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.116 -9.097 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.447 -7.600 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.129 -8.014 1.982 1.00 0.00 H new ATOM 257 N SER A 19 7.399 -7.485 -0.038 1.00 0.00 N ATOM 258 CA SER A 19 7.901 -8.067 -1.281 1.00 0.00 C ATOM 259 C SER A 19 9.428 -8.146 -1.315 1.00 0.00 C ATOM 260 O SER A 19 9.989 -9.223 -1.521 1.00 0.00 O ATOM 261 CB SER A 19 7.412 -7.249 -2.475 1.00 0.00 C ATOM 262 OG SER A 19 8.167 -6.048 -2.563 1.00 0.00 O ATOM 0 H SER A 19 6.777 -6.687 -0.165 1.00 0.00 H new ATOM 0 HA SER A 19 7.515 -9.085 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.517 -7.826 -3.394 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.353 -7.019 -2.363 1.00 0.00 H new ATOM 0 HG SER A 19 7.791 -5.380 -1.952 1.00 0.00 H new ATOM 268 N LYS A 20 10.103 -7.010 -1.145 1.00 0.00 N ATOM 269 CA LYS A 20 11.568 -7.001 -1.198 1.00 0.00 C ATOM 270 C LYS A 20 12.195 -7.455 0.122 1.00 0.00 C ATOM 271 O LYS A 20 13.417 -7.554 0.228 1.00 0.00 O ATOM 272 CB LYS A 20 12.103 -5.606 -1.582 1.00 0.00 C ATOM 273 CG LYS A 20 11.035 -4.532 -1.358 1.00 0.00 C ATOM 274 CD LYS A 20 10.680 -4.477 0.126 1.00 0.00 C ATOM 275 CE LYS A 20 11.617 -3.503 0.848 1.00 0.00 C ATOM 276 NZ LYS A 20 11.544 -3.739 2.317 1.00 0.00 N ATOM 0 H LYS A 20 9.673 -6.101 -0.973 1.00 0.00 H new ATOM 0 HA LYS A 20 11.856 -7.715 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.987 -5.375 -0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.412 -5.605 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.402 -3.562 -1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.147 -4.757 -1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.645 -4.159 0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.764 -5.471 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.640 -3.639 0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.336 -2.475 0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.575 -2.828 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.656 -4.229 2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.350 -4.325 2.615 1.00 0.00 H new ATOM 290 N VAL A 21 11.366 -7.735 1.121 1.00 0.00 N ATOM 291 CA VAL A 21 11.877 -8.178 2.410 1.00 0.00 C ATOM 292 C VAL A 21 12.349 -9.628 2.325 1.00 0.00 C ATOM 293 O VAL A 21 13.492 -9.939 2.659 1.00 0.00 O ATOM 294 CB VAL A 21 10.792 -8.041 3.486 1.00 0.00 C ATOM 295 CG1 VAL A 21 11.158 -8.895 4.706 1.00 0.00 C ATOM 296 CG2 VAL A 21 10.676 -6.571 3.910 1.00 0.00 C ATOM 0 H VAL A 21 10.350 -7.664 1.064 1.00 0.00 H new ATOM 0 HA VAL A 21 12.725 -7.549 2.681 1.00 0.00 H new ATOM 0 HB VAL A 21 9.840 -8.382 3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.384 -8.794 5.467 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.239 -9.940 4.407 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.112 -8.559 5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.905 -6.473 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.631 -6.232 4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.409 -5.963 3.046 1.00 0.00 H new ATOM 306 N MET A 22 11.463 -10.510 1.876 1.00 0.00 N ATOM 307 CA MET A 22 11.800 -11.923 1.753 1.00 0.00 C ATOM 308 C MET A 22 12.923 -12.119 0.740 1.00 0.00 C ATOM 309 O MET A 22 13.812 -12.947 0.938 1.00 0.00 O ATOM 310 CB MET A 22 10.569 -12.720 1.316 1.00 0.00 C ATOM 311 CG MET A 22 9.582 -12.814 2.480 1.00 0.00 C ATOM 312 SD MET A 22 8.052 -13.595 1.912 1.00 0.00 S ATOM 313 CE MET A 22 7.524 -14.255 3.512 1.00 0.00 C ATOM 0 H MET A 22 10.512 -10.274 1.593 1.00 0.00 H new ATOM 0 HA MET A 22 12.136 -12.282 2.726 1.00 0.00 H new ATOM 0 HB2 MET A 22 10.095 -12.237 0.461 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.865 -13.719 0.995 1.00 0.00 H new ATOM 0 HG2 MET A 22 10.018 -13.393 3.294 1.00 0.00 H new ATOM 0 HG3 MET A 22 9.371 -11.819 2.873 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.580 -14.787 3.393 1.00 0.00 H new ATOM 0 HE2 MET A 22 8.282 -14.941 3.891 1.00 0.00 H new ATOM 0 HE3 MET A 22 7.392 -13.435 4.218 1.00 0.00 H new ATOM 323 N ASN A 23 12.875 -11.351 -0.343 1.00 0.00 N ATOM 324 CA ASN A 23 13.895 -11.446 -1.381 1.00 0.00 C ATOM 325 C ASN A 23 15.289 -11.490 -0.759 1.00 0.00 C ATOM 326 O ASN A 23 16.257 -11.866 -1.419 1.00 0.00 O ATOM 327 CB ASN A 23 13.789 -10.245 -2.324 1.00 0.00 C ATOM 328 CG ASN A 23 12.706 -10.491 -3.371 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.933 -11.214 -4.341 1.00 0.00 O ATOM 330 ND2 ASN A 23 11.536 -9.930 -3.231 1.00 0.00 N ATOM 0 H ASN A 23 12.146 -10.661 -0.524 1.00 0.00 H new ATOM 0 HA ASN A 23 13.734 -12.365 -1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.557 -9.345 -1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.747 -10.073 -2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.807 -10.090 -3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.350 -9.331 -2.426 1.00 0.00 H new HETATM 337 N NH2 A 24 15.448 -11.122 0.483 1.00 0.00 N TER 340 NH2 A 24