USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 172 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.316 -3.273 2.837 1.00 0.00 N ATOM 2 CA GLY A 1 -16.321 -2.704 1.460 1.00 0.00 C ATOM 3 C GLY A 1 -15.204 -1.675 1.330 1.00 0.00 C ATOM 4 O GLY A 1 -14.098 -1.997 0.895 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.078 -3.975 2.925 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.400 -3.731 3.020 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.466 -2.511 3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.185 -3.499 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.284 -2.239 1.251 1.00 0.00 H new ATOM 10 N VAL A 2 -15.498 -0.436 1.711 1.00 0.00 N ATOM 11 CA VAL A 2 -14.511 0.633 1.632 1.00 0.00 C ATOM 12 C VAL A 2 -13.339 0.353 2.567 1.00 0.00 C ATOM 13 O VAL A 2 -12.221 0.812 2.334 1.00 0.00 O ATOM 14 CB VAL A 2 -15.157 1.969 2.005 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.092 3.068 2.016 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.236 2.315 0.975 1.00 0.00 C ATOM 0 H VAL A 2 -16.406 -0.149 2.075 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.139 0.683 0.609 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.607 1.892 2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.553 4.019 2.282 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.322 2.821 2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.641 3.147 1.027 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.698 3.266 1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.784 2.392 -0.014 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.995 1.533 0.967 1.00 0.00 H new ATOM 26 N VAL A 3 -13.604 -0.402 3.627 1.00 0.00 N ATOM 27 CA VAL A 3 -12.564 -0.736 4.594 1.00 0.00 C ATOM 28 C VAL A 3 -11.383 -1.415 3.906 1.00 0.00 C ATOM 29 O VAL A 3 -10.239 -0.987 4.051 1.00 0.00 O ATOM 30 CB VAL A 3 -13.133 -1.665 5.668 1.00 0.00 C ATOM 31 CG1 VAL A 3 -12.072 -1.916 6.741 1.00 0.00 C ATOM 32 CG2 VAL A 3 -14.359 -1.011 6.309 1.00 0.00 C ATOM 0 H VAL A 3 -14.523 -0.792 3.838 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.215 0.188 5.056 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.421 -2.613 5.213 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.478 -2.578 7.506 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.197 -2.381 6.286 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.784 -0.969 7.197 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.765 -1.672 7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.070 -0.064 6.764 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.116 -0.831 5.546 1.00 0.00 H new ATOM 42 N ASP A 4 -11.670 -2.478 3.159 1.00 0.00 N ATOM 43 CA ASP A 4 -10.623 -3.211 2.456 1.00 0.00 C ATOM 44 C ASP A 4 -9.917 -2.316 1.444 1.00 0.00 C ATOM 45 O ASP A 4 -8.707 -2.426 1.244 1.00 0.00 O ATOM 46 CB ASP A 4 -11.224 -4.422 1.739 1.00 0.00 C ATOM 47 CG ASP A 4 -12.139 -3.958 0.610 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.325 -4.233 0.685 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.641 -3.335 -0.313 1.00 0.00 O ATOM 0 H ASP A 4 -12.611 -2.848 3.026 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.892 -3.548 3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.428 -5.050 1.339 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.786 -5.032 2.446 1.00 0.00 H new ATOM 54 N ILE A 5 -10.675 -1.428 0.808 1.00 0.00 N ATOM 55 CA ILE A 5 -10.098 -0.525 -0.179 1.00 0.00 C ATOM 56 C ILE A 5 -8.981 0.303 0.449 1.00 0.00 C ATOM 57 O ILE A 5 -8.039 0.707 -0.232 1.00 0.00 O ATOM 58 CB ILE A 5 -11.177 0.405 -0.740 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.250 -0.434 -1.443 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.544 1.373 -1.742 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.393 0.468 -1.926 1.00 0.00 C ATOM 0 H ILE A 5 -11.678 -1.315 0.956 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.683 -1.121 -0.992 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.632 0.973 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.812 -0.963 -2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.637 -1.190 -0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.311 2.036 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.778 1.965 -1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.091 0.808 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.150 -0.138 -2.424 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.840 0.977 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.002 1.207 -2.625 1.00 0.00 H new ATOM 73 N LEU A 6 -9.094 0.552 1.751 1.00 0.00 N ATOM 74 CA LEU A 6 -8.087 1.332 2.456 1.00 0.00 C ATOM 75 C LEU A 6 -6.845 0.484 2.722 1.00 0.00 C ATOM 76 O LEU A 6 -5.718 0.975 2.630 1.00 0.00 O ATOM 77 CB LEU A 6 -8.686 1.884 3.764 1.00 0.00 C ATOM 78 CG LEU A 6 -8.132 1.150 4.997 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.676 1.573 5.263 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.996 1.502 6.213 1.00 0.00 C ATOM 0 H LEU A 6 -9.866 0.227 2.333 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.780 2.175 1.837 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.466 2.948 3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.771 1.784 3.738 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.156 0.075 4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.298 1.045 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.061 1.326 4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.636 2.647 5.442 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.612 0.987 7.093 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.967 2.579 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.025 1.191 6.031 1.00 0.00 H new ATOM 92 N LYS A 7 -7.052 -0.790 3.040 1.00 0.00 N ATOM 93 CA LYS A 7 -5.949 -1.686 3.302 1.00 0.00 C ATOM 94 C LYS A 7 -5.052 -1.778 2.076 1.00 0.00 C ATOM 95 O LYS A 7 -3.981 -2.384 2.115 1.00 0.00 O ATOM 96 CB LYS A 7 -6.498 -3.066 3.645 1.00 0.00 C ATOM 97 CG LYS A 7 -7.540 -2.948 4.761 1.00 0.00 C ATOM 98 CD LYS A 7 -6.871 -2.437 6.041 1.00 0.00 C ATOM 99 CE LYS A 7 -7.747 -2.779 7.250 1.00 0.00 C ATOM 100 NZ LYS A 7 -7.101 -2.267 8.491 1.00 0.00 N ATOM 0 H LYS A 7 -7.975 -1.217 3.120 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.362 -1.306 4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.948 -3.518 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.687 -3.722 3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.335 -2.267 4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.003 -3.918 4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.886 -2.889 6.154 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.722 -1.359 5.980 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.736 -2.336 7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.886 -3.858 7.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.695 -2.499 9.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.166 -2.709 8.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.990 -1.235 8.424 1.00 0.00 H new ATOM 114 N GLY A 8 -5.503 -1.167 0.986 1.00 0.00 N ATOM 115 CA GLY A 8 -4.743 -1.178 -0.257 1.00 0.00 C ATOM 116 C GLY A 8 -3.455 -0.376 -0.112 1.00 0.00 C ATOM 117 O GLY A 8 -2.383 -0.824 -0.518 1.00 0.00 O ATOM 0 H GLY A 8 -6.387 -0.660 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.507 -2.205 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.348 -0.760 -1.062 1.00 0.00 H new ATOM 121 N ALA A 9 -3.570 0.814 0.467 1.00 0.00 N ATOM 122 CA ALA A 9 -2.409 1.674 0.661 1.00 0.00 C ATOM 123 C ALA A 9 -1.558 1.177 1.827 1.00 0.00 C ATOM 124 O ALA A 9 -0.339 1.342 1.831 1.00 0.00 O ATOM 125 CB ALA A 9 -2.864 3.109 0.935 1.00 0.00 C ATOM 0 H ALA A 9 -4.449 1.203 0.808 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.807 1.649 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.991 3.746 1.079 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.444 3.475 0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.481 3.130 1.834 1.00 0.00 H new ATOM 131 N ALA A 10 -2.211 0.577 2.817 1.00 0.00 N ATOM 132 CA ALA A 10 -1.504 0.070 3.989 1.00 0.00 C ATOM 133 C ALA A 10 -0.312 -0.791 3.580 1.00 0.00 C ATOM 134 O ALA A 10 0.803 -0.589 4.062 1.00 0.00 O ATOM 135 CB ALA A 10 -2.459 -0.758 4.852 1.00 0.00 C ATOM 0 H ALA A 10 -3.220 0.430 2.832 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.136 0.923 4.560 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.927 -1.134 5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.291 -0.133 5.176 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.840 -1.597 4.270 1.00 0.00 H new ATOM 141 N LYS A 11 -0.553 -1.750 2.693 1.00 0.00 N ATOM 142 CA LYS A 11 0.512 -2.635 2.232 1.00 0.00 C ATOM 143 C LYS A 11 1.392 -1.932 1.202 1.00 0.00 C ATOM 144 O LYS A 11 2.586 -2.215 1.097 1.00 0.00 O ATOM 145 CB LYS A 11 -0.091 -3.899 1.613 1.00 0.00 C ATOM 146 CG LYS A 11 -1.004 -3.514 0.445 1.00 0.00 C ATOM 147 CD LYS A 11 -2.002 -4.643 0.179 1.00 0.00 C ATOM 148 CE LYS A 11 -1.244 -5.920 -0.188 1.00 0.00 C ATOM 149 NZ LYS A 11 -2.207 -6.940 -0.691 1.00 0.00 N ATOM 0 H LYS A 11 -1.468 -1.934 2.281 1.00 0.00 H new ATOM 0 HA LYS A 11 1.127 -2.906 3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.703 -4.560 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.657 -4.449 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.536 -2.591 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.408 -3.324 -0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.617 -4.814 1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.677 -4.363 -0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.494 -5.705 -0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.713 -6.304 0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.693 -7.809 -0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.906 -7.152 0.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.695 -6.572 -1.533 1.00 0.00 H new ATOM 163 N ASP A 12 0.797 -1.019 0.442 1.00 0.00 N ATOM 164 CA ASP A 12 1.539 -0.288 -0.578 1.00 0.00 C ATOM 165 C ASP A 12 2.612 0.580 0.064 1.00 0.00 C ATOM 166 O ASP A 12 3.769 0.568 -0.355 1.00 0.00 O ATOM 167 CB ASP A 12 0.576 0.588 -1.372 1.00 0.00 C ATOM 168 CG ASP A 12 1.119 0.834 -2.777 1.00 0.00 C ATOM 169 OD1 ASP A 12 1.351 1.986 -3.107 1.00 0.00 O ATOM 170 OD2 ASP A 12 1.295 -0.132 -3.501 1.00 0.00 O ATOM 0 H ASP A 12 -0.189 -0.769 0.512 1.00 0.00 H new ATOM 0 HA ASP A 12 2.022 -1.002 -1.245 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.400 0.106 -1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.431 1.539 -0.859 1.00 0.00 H new ATOM 175 N ILE A 13 2.223 1.315 1.098 1.00 0.00 N ATOM 176 CA ILE A 13 3.167 2.168 1.802 1.00 0.00 C ATOM 177 C ILE A 13 4.382 1.342 2.195 1.00 0.00 C ATOM 178 O ILE A 13 5.482 1.867 2.366 1.00 0.00 O ATOM 179 CB ILE A 13 2.513 2.762 3.052 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.448 3.779 2.632 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.574 3.460 3.906 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.549 4.101 3.826 1.00 0.00 C ATOM 0 H ILE A 13 1.271 1.337 1.463 1.00 0.00 H new ATOM 0 HA ILE A 13 3.473 2.986 1.150 1.00 0.00 H new ATOM 0 HB ILE A 13 2.050 1.964 3.633 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.924 4.689 2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.852 3.379 1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.106 3.882 4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.334 2.738 4.204 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.039 4.258 3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.209 4.825 3.526 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.063 3.189 4.172 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.151 4.519 4.633 1.00 0.00 H new ATOM 194 N ALA A 14 4.164 0.038 2.337 1.00 0.00 N ATOM 195 CA ALA A 14 5.237 -0.879 2.713 1.00 0.00 C ATOM 196 C ALA A 14 5.777 -1.605 1.484 1.00 0.00 C ATOM 197 O ALA A 14 6.916 -2.073 1.479 1.00 0.00 O ATOM 198 CB ALA A 14 4.718 -1.900 3.725 1.00 0.00 C ATOM 0 H ALA A 14 3.257 -0.407 2.198 1.00 0.00 H new ATOM 0 HA ALA A 14 6.044 -0.301 3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.523 -2.581 4.001 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.361 -1.381 4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.899 -2.467 3.282 1.00 0.00 H new ATOM 204 N GLY A 15 4.956 -1.685 0.443 1.00 0.00 N ATOM 205 CA GLY A 15 5.362 -2.345 -0.792 1.00 0.00 C ATOM 206 C GLY A 15 6.200 -1.394 -1.630 1.00 0.00 C ATOM 207 O GLY A 15 7.376 -1.646 -1.891 1.00 0.00 O ATOM 0 H GLY A 15 4.010 -1.303 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.934 -3.244 -0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.482 -2.661 -1.353 1.00 0.00 H new ATOM 211 N HIS A 16 5.590 -0.282 -2.024 1.00 0.00 N ATOM 212 CA HIS A 16 6.292 0.723 -2.803 1.00 0.00 C ATOM 213 C HIS A 16 7.593 1.080 -2.099 1.00 0.00 C ATOM 214 O HIS A 16 8.595 1.404 -2.737 1.00 0.00 O ATOM 215 CB HIS A 16 5.420 1.971 -2.950 1.00 0.00 C ATOM 216 CG HIS A 16 6.222 3.077 -3.580 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.283 3.257 -4.953 1.00 0.00 N ATOM 218 CD2 HIS A 16 7.003 4.065 -3.037 1.00 0.00 C ATOM 219 CE1 HIS A 16 7.075 4.319 -5.188 1.00 0.00 C ATOM 220 NE2 HIS A 16 7.541 4.849 -4.054 1.00 0.00 N ATOM 0 H HIS A 16 4.617 -0.057 -1.817 1.00 0.00 H new ATOM 0 HA HIS A 16 6.510 0.329 -3.796 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.547 1.747 -3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.051 2.286 -1.974 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.175 4.212 -1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.306 4.697 -6.173 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.158 5.655 -3.954 1.00 0.00 H new ATOM 228 N LEU A 17 7.563 1.007 -0.771 1.00 0.00 N ATOM 229 CA LEU A 17 8.732 1.309 0.033 1.00 0.00 C ATOM 230 C LEU A 17 9.929 0.513 -0.486 1.00 0.00 C ATOM 231 O LEU A 17 11.063 0.989 -0.463 1.00 0.00 O ATOM 232 CB LEU A 17 8.411 0.974 1.506 1.00 0.00 C ATOM 233 CG LEU A 17 9.371 -0.085 2.046 1.00 0.00 C ATOM 234 CD1 LEU A 17 10.789 0.500 2.125 1.00 0.00 C ATOM 235 CD2 LEU A 17 8.912 -0.524 3.443 1.00 0.00 C ATOM 0 H LEU A 17 6.738 0.740 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 17 8.990 2.366 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.481 1.877 2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.385 0.615 1.586 1.00 0.00 H new ATOM 0 HG LEU A 17 9.376 -0.948 1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.473 -0.256 2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.111 0.808 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.790 1.363 2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.596 -1.280 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.907 0.337 4.111 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.907 -0.942 3.381 1.00 0.00 H new ATOM 247 N ALA A 18 9.661 -0.697 -0.962 1.00 0.00 N ATOM 248 CA ALA A 18 10.718 -1.554 -1.490 1.00 0.00 C ATOM 249 C ALA A 18 11.450 -0.860 -2.634 1.00 0.00 C ATOM 250 O ALA A 18 12.573 -1.228 -2.977 1.00 0.00 O ATOM 251 CB ALA A 18 10.122 -2.872 -1.988 1.00 0.00 C ATOM 0 H ALA A 18 8.727 -1.106 -0.994 1.00 0.00 H new ATOM 0 HA ALA A 18 11.429 -1.757 -0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.917 -3.506 -2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.626 -3.382 -1.162 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.398 -2.669 -2.777 1.00 0.00 H new ATOM 257 N SER A 19 10.805 0.142 -3.223 1.00 0.00 N ATOM 258 CA SER A 19 11.402 0.878 -4.328 1.00 0.00 C ATOM 259 C SER A 19 12.273 2.018 -3.811 1.00 0.00 C ATOM 260 O SER A 19 13.362 2.265 -4.331 1.00 0.00 O ATOM 261 CB SER A 19 10.305 1.440 -5.233 1.00 0.00 C ATOM 262 OG SER A 19 10.829 1.636 -6.540 1.00 0.00 O ATOM 0 H SER A 19 9.874 0.460 -2.954 1.00 0.00 H new ATOM 0 HA SER A 19 12.028 0.192 -4.898 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.459 0.754 -5.267 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.935 2.383 -4.832 1.00 0.00 H new ATOM 0 HG SER A 19 10.128 1.995 -7.123 1.00 0.00 H new ATOM 268 N LYS A 20 11.786 2.712 -2.787 1.00 0.00 N ATOM 269 CA LYS A 20 12.528 3.826 -2.211 1.00 0.00 C ATOM 270 C LYS A 20 13.956 3.408 -1.877 1.00 0.00 C ATOM 271 O LYS A 20 14.898 4.178 -2.065 1.00 0.00 O ATOM 272 CB LYS A 20 11.830 4.321 -0.949 1.00 0.00 C ATOM 273 CG LYS A 20 12.340 5.721 -0.593 1.00 0.00 C ATOM 274 CD LYS A 20 11.583 6.255 0.630 1.00 0.00 C ATOM 275 CE LYS A 20 10.280 6.924 0.185 1.00 0.00 C ATOM 276 NZ LYS A 20 9.586 7.499 1.372 1.00 0.00 N ATOM 0 H LYS A 20 10.887 2.524 -2.342 1.00 0.00 H new ATOM 0 HA LYS A 20 12.562 4.631 -2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.751 4.345 -1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.019 3.634 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.409 5.686 -0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.203 6.394 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.366 5.439 1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.204 6.971 1.169 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.491 7.709 -0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.636 6.197 -0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.701 7.954 1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.372 6.740 2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.201 8.205 1.825 1.00 0.00 H new ATOM 290 N VAL A 21 14.108 2.186 -1.382 1.00 0.00 N ATOM 291 CA VAL A 21 15.428 1.676 -1.027 1.00 0.00 C ATOM 292 C VAL A 21 16.240 1.382 -2.286 1.00 0.00 C ATOM 293 O VAL A 21 17.470 1.430 -2.267 1.00 0.00 O ATOM 294 CB VAL A 21 15.289 0.405 -0.187 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.338 -0.568 -0.885 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.661 -0.255 -0.020 1.00 0.00 C ATOM 0 H VAL A 21 13.341 1.534 -1.218 1.00 0.00 H new ATOM 0 HA VAL A 21 15.950 2.434 -0.443 1.00 0.00 H new ATOM 0 HB VAL A 21 14.890 0.664 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.240 -1.473 -0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.360 -0.101 -1.000 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.736 -0.824 -1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.559 -1.160 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 21 17.063 -0.512 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.339 0.436 0.480 1.00 0.00 H new ATOM 306 N MET A 22 15.544 1.082 -3.381 1.00 0.00 N ATOM 307 CA MET A 22 16.214 0.788 -4.645 1.00 0.00 C ATOM 308 C MET A 22 16.327 2.050 -5.494 1.00 0.00 C ATOM 309 O MET A 22 16.892 2.020 -6.587 1.00 0.00 O ATOM 310 CB MET A 22 15.435 -0.280 -5.421 1.00 0.00 C ATOM 311 CG MET A 22 15.482 -1.616 -4.669 1.00 0.00 C ATOM 312 SD MET A 22 15.383 -2.979 -5.855 1.00 0.00 S ATOM 313 CE MET A 22 14.560 -4.167 -4.764 1.00 0.00 C ATOM 0 H MET A 22 14.526 1.036 -3.419 1.00 0.00 H new ATOM 0 HA MET A 22 17.214 0.416 -4.424 1.00 0.00 H new ATOM 0 HB2 MET A 22 14.400 0.037 -5.552 1.00 0.00 H new ATOM 0 HB3 MET A 22 15.860 -0.399 -6.418 1.00 0.00 H new ATOM 0 HG2 MET A 22 16.404 -1.688 -4.092 1.00 0.00 H new ATOM 0 HG3 MET A 22 14.656 -1.676 -3.960 1.00 0.00 H new ATOM 0 HE1 MET A 22 14.396 -5.101 -5.301 1.00 0.00 H new ATOM 0 HE2 MET A 22 15.186 -4.355 -3.892 1.00 0.00 H new ATOM 0 HE3 MET A 22 13.601 -3.761 -4.442 1.00 0.00 H new HETATM 323 N NH2 A 23 15.820 3.168 -5.050 1.00 0.00 N TER 326 NH2 A 23