USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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= -0.184 (180deg=-0.184) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= -0.214 (180deg=-1.56!) USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.0683) USER MOD Single : A 16 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.4) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.119) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -3.64! C(o=-4.6!,f=-3.6!) USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.540 -8.055 -13.545 1.00 0.00 N ATOM 2 CA GLY A 1 -11.335 -7.669 -12.758 1.00 0.00 C ATOM 3 C GLY A 1 -11.765 -6.905 -11.510 1.00 0.00 C ATOM 4 O GLY A 1 -10.933 -6.350 -10.792 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.247 -8.576 -14.396 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.155 -8.659 -12.964 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.060 -7.199 -13.825 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.771 -8.558 -12.476 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.673 -7.051 -13.365 1.00 0.00 H new ATOM 10 N VAL A 2 -13.069 -6.880 -11.258 1.00 0.00 N ATOM 11 CA VAL A 2 -13.599 -6.181 -10.094 1.00 0.00 C ATOM 12 C VAL A 2 -12.891 -6.641 -8.824 1.00 0.00 C ATOM 13 O VAL A 2 -12.671 -5.852 -7.904 1.00 0.00 O ATOM 14 CB VAL A 2 -15.101 -6.441 -9.967 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.690 -5.523 -8.894 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.781 -6.159 -11.308 1.00 0.00 C ATOM 0 H VAL A 2 -13.774 -7.332 -11.840 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.426 -5.113 -10.226 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.267 -7.481 -9.686 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.760 -5.709 -8.804 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.205 -5.723 -7.938 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.525 -4.483 -9.174 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.852 -6.344 -11.219 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.614 -5.119 -11.589 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.362 -6.813 -12.073 1.00 0.00 H new ATOM 26 N VAL A 3 -12.536 -7.920 -8.780 1.00 0.00 N ATOM 27 CA VAL A 3 -11.853 -8.473 -7.616 1.00 0.00 C ATOM 28 C VAL A 3 -10.431 -7.928 -7.519 1.00 0.00 C ATOM 29 O VAL A 3 -9.958 -7.594 -6.433 1.00 0.00 O ATOM 30 CB VAL A 3 -11.809 -9.999 -7.712 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.406 -10.586 -6.359 1.00 0.00 C ATOM 32 CG2 VAL A 3 -13.193 -10.524 -8.102 1.00 0.00 C ATOM 0 H VAL A 3 -12.708 -8.589 -9.530 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.405 -8.180 -6.723 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.080 -10.294 -8.467 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.375 -11.673 -6.429 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.421 -10.212 -6.079 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.134 -10.292 -5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.164 -11.611 -8.171 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.921 -10.228 -7.346 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.482 -10.107 -9.067 1.00 0.00 H new ATOM 42 N ASP A 4 -9.756 -7.842 -8.659 1.00 0.00 N ATOM 43 CA ASP A 4 -8.389 -7.336 -8.691 1.00 0.00 C ATOM 44 C ASP A 4 -8.333 -5.914 -8.141 1.00 0.00 C ATOM 45 O ASP A 4 -7.444 -5.571 -7.361 1.00 0.00 O ATOM 46 CB ASP A 4 -7.861 -7.367 -10.133 1.00 0.00 C ATOM 47 CG ASP A 4 -7.988 -5.993 -10.788 1.00 0.00 C ATOM 48 OD1 ASP A 4 -8.804 -5.859 -11.685 1.00 0.00 O ATOM 49 OD2 ASP A 4 -7.266 -5.097 -10.383 1.00 0.00 O ATOM 0 H ASP A 4 -10.130 -8.114 -9.568 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.762 -7.971 -8.065 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.817 -7.681 -10.136 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.417 -8.104 -10.713 1.00 0.00 H new ATOM 54 N ILE A 5 -9.288 -5.093 -8.561 1.00 0.00 N ATOM 55 CA ILE A 5 -9.346 -3.707 -8.114 1.00 0.00 C ATOM 56 C ILE A 5 -9.316 -3.626 -6.593 1.00 0.00 C ATOM 57 O ILE A 5 -8.623 -2.784 -6.021 1.00 0.00 O ATOM 58 CB ILE A 5 -10.625 -3.058 -8.636 1.00 0.00 C ATOM 59 CG1 ILE A 5 -10.668 -3.185 -10.171 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.670 -1.589 -8.200 1.00 0.00 C ATOM 61 CD1 ILE A 5 -10.343 -1.848 -10.824 1.00 0.00 C ATOM 0 H ILE A 5 -10.030 -5.361 -9.208 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.476 -3.179 -8.505 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.498 -3.562 -8.222 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.954 -3.940 -10.500 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.656 -3.521 -10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.584 -1.126 -8.573 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.653 -1.532 -7.112 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.805 -1.063 -8.605 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.378 -1.955 -11.908 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.073 -1.102 -10.509 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.345 -1.529 -10.522 1.00 0.00 H new ATOM 73 N LEU A 6 -10.071 -4.504 -5.944 1.00 0.00 N ATOM 74 CA LEU A 6 -10.122 -4.519 -4.488 1.00 0.00 C ATOM 75 C LEU A 6 -8.775 -4.955 -3.912 1.00 0.00 C ATOM 76 O LEU A 6 -8.383 -4.522 -2.829 1.00 0.00 O ATOM 77 CB LEU A 6 -11.260 -5.450 -4.020 1.00 0.00 C ATOM 78 CG LEU A 6 -10.708 -6.782 -3.479 1.00 0.00 C ATOM 79 CD1 LEU A 6 -10.105 -6.582 -2.078 1.00 0.00 C ATOM 80 CD2 LEU A 6 -11.851 -7.800 -3.402 1.00 0.00 C ATOM 0 H LEU A 6 -10.652 -5.209 -6.398 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.327 -3.513 -4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.843 -4.954 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.937 -5.646 -4.851 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.927 -7.145 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.719 -7.532 -1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.293 -5.857 -2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.875 -6.215 -1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.470 -8.747 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.627 -7.426 -2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.270 -7.953 -4.397 1.00 0.00 H new ATOM 92 N LYS A 7 -8.074 -5.812 -4.646 1.00 0.00 N ATOM 93 CA LYS A 7 -6.781 -6.301 -4.211 1.00 0.00 C ATOM 94 C LYS A 7 -5.751 -5.174 -4.211 1.00 0.00 C ATOM 95 O LYS A 7 -5.095 -4.918 -3.201 1.00 0.00 O ATOM 96 CB LYS A 7 -6.341 -7.416 -5.154 1.00 0.00 C ATOM 97 CG LYS A 7 -5.571 -8.490 -4.377 1.00 0.00 C ATOM 98 CD LYS A 7 -6.531 -9.227 -3.429 1.00 0.00 C ATOM 99 CE LYS A 7 -6.432 -10.737 -3.657 1.00 0.00 C ATOM 100 NZ LYS A 7 -4.999 -11.147 -3.664 1.00 0.00 N ATOM 0 H LYS A 7 -8.384 -6.180 -5.545 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.860 -6.683 -3.193 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.212 -7.859 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.712 -7.007 -5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.114 -9.197 -5.069 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.762 -8.032 -3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.286 -8.990 -2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.554 -8.891 -3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.970 -11.270 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.902 -11.004 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.914 -12.117 -3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.632 -11.110 -4.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.450 -10.501 -3.062 1.00 0.00 H new ATOM 114 N GLY A 8 -5.617 -4.503 -5.351 1.00 0.00 N ATOM 115 CA GLY A 8 -4.667 -3.405 -5.472 1.00 0.00 C ATOM 116 C GLY A 8 -5.047 -2.254 -4.547 1.00 0.00 C ATOM 117 O GLY A 8 -4.201 -1.444 -4.168 1.00 0.00 O ATOM 0 H GLY A 8 -6.151 -4.699 -6.198 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.665 -3.757 -5.228 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.640 -3.054 -6.504 1.00 0.00 H new ATOM 121 N ALA A 9 -6.325 -2.188 -4.189 1.00 0.00 N ATOM 122 CA ALA A 9 -6.807 -1.131 -3.307 1.00 0.00 C ATOM 123 C ALA A 9 -5.958 -1.067 -2.042 1.00 0.00 C ATOM 124 O ALA A 9 -5.596 0.014 -1.579 1.00 0.00 O ATOM 125 CB ALA A 9 -8.267 -1.389 -2.933 1.00 0.00 C ATOM 0 H ALA A 9 -7.041 -2.848 -4.493 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.731 -0.179 -3.832 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.620 -0.595 -2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.876 -1.408 -3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.347 -2.348 -2.421 1.00 0.00 H new ATOM 131 N ALA A 10 -5.644 -2.234 -1.489 1.00 0.00 N ATOM 132 CA ALA A 10 -4.835 -2.301 -0.278 1.00 0.00 C ATOM 133 C ALA A 10 -3.462 -1.681 -0.518 1.00 0.00 C ATOM 134 O ALA A 10 -2.846 -1.140 0.401 1.00 0.00 O ATOM 135 CB ALA A 10 -4.670 -3.757 0.161 1.00 0.00 C ATOM 0 H ALA A 10 -5.935 -3.140 -1.857 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.343 -1.741 0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.064 -3.798 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.650 -4.190 0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.178 -4.322 -0.630 1.00 0.00 H new ATOM 141 N LYS A 11 -2.990 -1.763 -1.757 1.00 0.00 N ATOM 142 CA LYS A 11 -1.689 -1.206 -2.107 1.00 0.00 C ATOM 143 C LYS A 11 -1.655 0.291 -1.819 1.00 0.00 C ATOM 144 O LYS A 11 -0.638 0.825 -1.375 1.00 0.00 O ATOM 145 CB LYS A 11 -1.397 -1.452 -3.591 1.00 0.00 C ATOM 146 CG LYS A 11 0.108 -1.311 -3.857 1.00 0.00 C ATOM 147 CD LYS A 11 0.800 -2.660 -3.642 1.00 0.00 C ATOM 148 CE LYS A 11 2.309 -2.499 -3.835 1.00 0.00 C ATOM 149 NZ LYS A 11 2.896 -1.844 -2.633 1.00 0.00 N ATOM 0 H LYS A 11 -3.485 -2.207 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.927 -1.698 -1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.734 -2.448 -3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.952 -0.740 -4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.276 -0.964 -4.877 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.536 -0.562 -3.191 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.589 -3.033 -2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.410 -3.396 -4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.772 -3.473 -3.994 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.511 -1.901 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.519 -1.066 -2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.133 -1.467 -2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.447 -2.541 -2.092 1.00 0.00 H new ATOM 163 N ASP A 12 -2.773 0.963 -2.073 1.00 0.00 N ATOM 164 CA ASP A 12 -2.859 2.399 -1.836 1.00 0.00 C ATOM 165 C ASP A 12 -2.602 2.712 -0.365 1.00 0.00 C ATOM 166 O ASP A 12 -1.856 3.635 -0.038 1.00 0.00 O ATOM 167 CB ASP A 12 -4.242 2.914 -2.237 1.00 0.00 C ATOM 168 CG ASP A 12 -4.281 4.435 -2.136 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.608 4.968 -1.270 1.00 0.00 O ATOM 170 OD2 ASP A 12 -4.984 5.044 -2.925 1.00 0.00 O ATOM 0 H ASP A 12 -3.626 0.540 -2.440 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.100 2.896 -2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.474 2.603 -3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.003 2.479 -1.590 1.00 0.00 H new ATOM 175 N ILE A 13 -3.221 1.934 0.518 1.00 0.00 N ATOM 176 CA ILE A 13 -3.048 2.137 1.952 1.00 0.00 C ATOM 177 C ILE A 13 -1.704 1.578 2.410 1.00 0.00 C ATOM 178 O ILE A 13 -0.894 2.291 3.002 1.00 0.00 O ATOM 179 CB ILE A 13 -4.178 1.450 2.722 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.522 2.112 2.370 1.00 0.00 C ATOM 181 CG2 ILE A 13 -3.920 1.582 4.225 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.203 1.331 1.242 1.00 0.00 C ATOM 0 H ILE A 13 -3.842 1.164 0.269 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.075 3.208 2.154 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.215 0.395 2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.167 2.137 3.248 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.360 3.145 2.063 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.723 1.094 4.776 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.970 1.110 4.474 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.883 2.637 4.497 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.154 1.803 0.996 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.560 1.329 0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.380 0.305 1.565 1.00 0.00 H new ATOM 194 N ALA A 14 -1.475 0.299 2.131 1.00 0.00 N ATOM 195 CA ALA A 14 -0.227 -0.347 2.518 1.00 0.00 C ATOM 196 C ALA A 14 0.963 0.370 1.887 1.00 0.00 C ATOM 197 O ALA A 14 1.989 0.579 2.535 1.00 0.00 O ATOM 198 CB ALA A 14 -0.237 -1.811 2.075 1.00 0.00 C ATOM 0 H ALA A 14 -2.133 -0.307 1.641 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.134 -0.298 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.699 -2.286 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.071 -2.329 2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.346 -1.863 0.992 1.00 0.00 H new ATOM 204 N GLY A 15 0.818 0.742 0.620 1.00 0.00 N ATOM 205 CA GLY A 15 1.887 1.434 -0.090 1.00 0.00 C ATOM 206 C GLY A 15 2.359 2.653 0.696 1.00 0.00 C ATOM 207 O GLY A 15 3.559 2.898 0.819 1.00 0.00 O ATOM 0 H GLY A 15 -0.023 0.577 0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.723 0.753 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.535 1.744 -1.074 1.00 0.00 H new ATOM 211 N HIS A 16 1.406 3.413 1.227 1.00 0.00 N ATOM 212 CA HIS A 16 1.736 4.604 1.999 1.00 0.00 C ATOM 213 C HIS A 16 2.509 4.229 3.260 1.00 0.00 C ATOM 214 O HIS A 16 3.370 4.980 3.718 1.00 0.00 O ATOM 215 CB HIS A 16 0.459 5.348 2.381 1.00 0.00 C ATOM 216 CG HIS A 16 0.782 6.782 2.700 1.00 0.00 C ATOM 217 ND1 HIS A 16 1.683 7.521 1.950 1.00 0.00 N ATOM 218 CD2 HIS A 16 0.334 7.627 3.687 1.00 0.00 C ATOM 219 CE1 HIS A 16 1.749 8.752 2.491 1.00 0.00 C ATOM 220 NE2 HIS A 16 0.946 8.869 3.551 1.00 0.00 N ATOM 0 H HIS A 16 0.407 3.227 1.138 1.00 0.00 H new ATOM 0 HA HIS A 16 2.362 5.251 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.259 5.301 1.562 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.008 4.870 3.242 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.383 7.367 4.451 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.375 9.547 2.114 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.810 9.693 4.136 1.00 0.00 H new ATOM 228 N LEU A 17 2.194 3.063 3.816 1.00 0.00 N ATOM 229 CA LEU A 17 2.866 2.599 5.023 1.00 0.00 C ATOM 230 C LEU A 17 4.317 2.235 4.721 1.00 0.00 C ATOM 231 O LEU A 17 5.191 2.367 5.576 1.00 0.00 O ATOM 232 CB LEU A 17 2.138 1.375 5.588 1.00 0.00 C ATOM 233 CG LEU A 17 2.652 1.068 7.001 1.00 0.00 C ATOM 234 CD1 LEU A 17 1.968 1.987 8.021 1.00 0.00 C ATOM 235 CD2 LEU A 17 2.340 -0.390 7.349 1.00 0.00 C ATOM 0 H LEU A 17 1.484 2.427 3.453 1.00 0.00 H new ATOM 0 HA LEU A 17 2.850 3.403 5.758 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.064 1.560 5.614 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.297 0.514 4.939 1.00 0.00 H new ATOM 0 HG LEU A 17 3.729 1.235 7.032 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.339 1.761 9.021 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.187 3.027 7.779 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.890 1.827 7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.704 -0.611 8.352 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.263 -0.551 7.311 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.831 -1.048 6.632 1.00 0.00 H new ATOM 247 N ALA A 18 4.563 1.777 3.497 1.00 0.00 N ATOM 248 CA ALA A 18 5.913 1.399 3.091 1.00 0.00 C ATOM 249 C ALA A 18 6.855 2.594 3.188 1.00 0.00 C ATOM 250 O ALA A 18 7.976 2.474 3.683 1.00 0.00 O ATOM 251 CB ALA A 18 5.898 0.872 1.655 1.00 0.00 C ATOM 0 H ALA A 18 3.852 1.659 2.775 1.00 0.00 H new ATOM 0 HA ALA A 18 6.269 0.616 3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.909 0.592 1.360 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.248 -0.001 1.594 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.527 1.649 0.986 1.00 0.00 H new ATOM 257 N SER A 19 6.394 3.746 2.713 1.00 0.00 N ATOM 258 CA SER A 19 7.205 4.957 2.752 1.00 0.00 C ATOM 259 C SER A 19 7.633 5.268 4.182 1.00 0.00 C ATOM 260 O SER A 19 8.737 5.759 4.417 1.00 0.00 O ATOM 261 CB SER A 19 6.412 6.136 2.187 1.00 0.00 C ATOM 262 OG SER A 19 7.016 7.352 2.605 1.00 0.00 O ATOM 0 H SER A 19 5.470 3.867 2.299 1.00 0.00 H new ATOM 0 HA SER A 19 8.096 4.795 2.145 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.387 6.084 1.099 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.379 6.093 2.532 1.00 0.00 H new ATOM 0 HG SER A 19 6.511 8.110 2.243 1.00 0.00 H new ATOM 268 N LYS A 20 6.752 4.978 5.135 1.00 0.00 N ATOM 269 CA LYS A 20 7.050 5.232 6.540 1.00 0.00 C ATOM 270 C LYS A 20 8.290 4.451 6.969 1.00 0.00 C ATOM 271 O LYS A 20 9.203 5.004 7.581 1.00 0.00 O ATOM 272 CB LYS A 20 5.849 4.828 7.407 1.00 0.00 C ATOM 273 CG LYS A 20 5.293 6.053 8.146 1.00 0.00 C ATOM 274 CD LYS A 20 4.585 6.986 7.152 1.00 0.00 C ATOM 275 CE LYS A 20 3.114 6.580 7.021 1.00 0.00 C ATOM 276 NZ LYS A 20 2.358 7.058 8.213 1.00 0.00 N ATOM 0 H LYS A 20 5.833 4.570 4.962 1.00 0.00 H new ATOM 0 HA LYS A 20 7.246 6.296 6.672 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.072 4.387 6.782 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.150 4.066 8.126 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.595 5.735 8.921 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.102 6.586 8.645 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.658 8.019 7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.074 6.936 6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.688 7.005 6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.031 5.497 6.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.340 7.062 8.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.541 6.424 9.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.665 8.022 8.455 1.00 0.00 H new ATOM 290 N VAL A 21 8.314 3.162 6.643 1.00 0.00 N ATOM 291 CA VAL A 21 9.446 2.315 7.000 1.00 0.00 C ATOM 292 C VAL A 21 10.651 2.630 6.120 1.00 0.00 C ATOM 293 O VAL A 21 11.795 2.554 6.566 1.00 0.00 O ATOM 294 CB VAL A 21 9.066 0.842 6.839 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.254 -0.037 7.232 1.00 0.00 C ATOM 296 CG2 VAL A 21 7.875 0.522 7.744 1.00 0.00 C ATOM 0 H VAL A 21 7.569 2.685 6.136 1.00 0.00 H new ATOM 0 HA VAL A 21 9.709 2.512 8.039 1.00 0.00 H new ATOM 0 HB VAL A 21 8.797 0.647 5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.984 -1.087 7.117 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.104 0.191 6.589 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.523 0.157 8.270 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.603 -0.527 7.630 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.144 0.717 8.782 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.028 1.149 7.465 1.00 0.00 H new ATOM 306 N MET A 22 10.386 2.980 4.865 1.00 0.00 N ATOM 307 CA MET A 22 11.456 3.301 3.928 1.00 0.00 C ATOM 308 C MET A 22 12.283 4.477 4.439 1.00 0.00 C ATOM 309 O MET A 22 13.513 4.432 4.441 1.00 0.00 O ATOM 310 CB MET A 22 10.859 3.648 2.559 1.00 0.00 C ATOM 311 CG MET A 22 11.811 3.199 1.448 1.00 0.00 C ATOM 312 SD MET A 22 11.171 3.748 -0.154 1.00 0.00 S ATOM 313 CE MET A 22 12.007 5.353 -0.193 1.00 0.00 C ATOM 0 H MET A 22 9.446 3.048 4.476 1.00 0.00 H new ATOM 0 HA MET A 22 12.106 2.432 3.833 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.891 3.160 2.440 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.686 4.722 2.490 1.00 0.00 H new ATOM 0 HG2 MET A 22 12.805 3.614 1.616 1.00 0.00 H new ATOM 0 HG3 MET A 22 11.913 2.114 1.458 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.749 5.875 -1.114 1.00 0.00 H new ATOM 0 HE2 MET A 22 11.690 5.949 0.663 1.00 0.00 H new ATOM 0 HE3 MET A 22 13.086 5.202 -0.151 1.00 0.00 H new ATOM 323 N ASN A 23 11.597 5.530 4.870 1.00 0.00 N ATOM 324 CA ASN A 23 12.272 6.714 5.378 1.00 0.00 C ATOM 325 C ASN A 23 13.236 6.343 6.503 1.00 0.00 C ATOM 326 O ASN A 23 14.274 6.980 6.679 1.00 0.00 O ATOM 327 CB ASN A 23 11.229 7.726 5.876 1.00 0.00 C ATOM 328 CG ASN A 23 11.061 7.633 7.391 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.027 8.036 8.171 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 10.023 7.184 7.876 1.00 0.00 N flip ATOM 0 H ASN A 23 10.579 5.586 4.877 1.00 0.00 H new ATOM 0 HA ASN A 23 12.852 7.165 4.572 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.535 8.735 5.601 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.273 7.539 5.388 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.269 6.870 7.265 1.00 0.00 H new ATOM 0 HD22 ASN A 23 9.917 7.126 8.889 1.00 0.00 H new ATOM 337 N LYS A 24 12.884 5.310 7.260 1.00 0.00 N ATOM 338 CA LYS A 24 13.724 4.864 8.365 1.00 0.00 C ATOM 339 C LYS A 24 14.913 4.062 7.845 1.00 0.00 C ATOM 340 O LYS A 24 16.066 4.394 8.120 1.00 0.00 O ATOM 341 CB LYS A 24 12.906 4.008 9.329 1.00 0.00 C ATOM 342 CG LYS A 24 13.538 4.047 10.728 1.00 0.00 C ATOM 343 CD LYS A 24 13.260 5.397 11.400 1.00 0.00 C ATOM 344 CE LYS A 24 14.586 6.071 11.764 1.00 0.00 C ATOM 345 NZ LYS A 24 15.272 5.278 12.823 1.00 0.00 N ATOM 0 H LYS A 24 12.029 4.769 7.130 1.00 0.00 H new ATOM 0 HA LYS A 24 14.098 5.742 8.891 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.880 4.374 9.373 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.862 2.980 8.969 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.135 3.239 11.339 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.613 3.885 10.653 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.687 6.037 10.730 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.656 5.252 12.296 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.222 6.147 10.882 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.406 7.087 12.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.972 5.877 13.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 14.571 4.939 13.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.753 4.464 12.390 1.00 0.00 H new ATOM 359 N LEU A 25 14.625 3.004 7.094 1.00 0.00 N ATOM 360 CA LEU A 25 15.680 2.162 6.541 1.00 0.00 C ATOM 361 C LEU A 25 15.123 1.257 5.447 1.00 0.00 C ATOM 362 O LEU A 25 15.854 0.842 4.546 1.00 0.00 O ATOM 363 CB LEU A 25 16.303 1.308 7.651 1.00 0.00 C ATOM 364 CG LEU A 25 15.289 0.255 8.133 1.00 0.00 C ATOM 365 CD1 LEU A 25 15.619 -1.109 7.515 1.00 0.00 C ATOM 366 CD2 LEU A 25 15.351 0.142 9.660 1.00 0.00 C ATOM 0 H LEU A 25 13.678 2.711 6.856 1.00 0.00 H new ATOM 0 HA LEU A 25 16.446 2.806 6.108 1.00 0.00 H new ATOM 0 HB2 LEU A 25 17.203 0.817 7.282 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.605 1.943 8.484 1.00 0.00 H new ATOM 0 HG LEU A 25 14.289 0.560 7.826 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.897 -1.849 7.861 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.573 -1.037 6.428 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.622 -1.412 7.816 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.632 -0.604 9.999 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.355 -0.157 9.962 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.110 1.107 10.106 1.00 0.00 H new HETATM 378 N NH2 A 26 13.862 0.924 5.469 1.00 0.00 N TER 381 NH2 A 26