USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 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 19 SER OG : rot 180:sc= -0.88 USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= -2.06 F(o=-7.1!,f=-2.9) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -3.78! C(o=-8.8!,f=-16!) USER MOD Set 2.2: A 20 LYS NZ :NH3+ 161:sc= -5.03! (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 165:sc= -0.0833 (180deg=-0.357) USER MOD Single : A 7 LYS NZ :NH3+ -156:sc=-0.00741 (180deg=-0.197) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -155:sc= -0.764 (180deg=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.585 10.882 -1.559 1.00 0.00 N ATOM 2 CA GLY A 1 -14.050 9.677 -0.862 1.00 0.00 C ATOM 3 C GLY A 1 -12.540 9.602 -1.061 1.00 0.00 C ATOM 4 O GLY A 1 -11.957 8.518 -1.048 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.619 10.804 -1.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.346 11.734 -1.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.164 10.950 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.285 9.725 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.524 8.777 -1.254 1.00 0.00 H new ATOM 10 N VAL A 2 -11.914 10.758 -1.245 1.00 0.00 N ATOM 11 CA VAL A 2 -10.471 10.812 -1.446 1.00 0.00 C ATOM 12 C VAL A 2 -9.749 10.025 -0.355 1.00 0.00 C ATOM 13 O VAL A 2 -8.711 9.413 -0.603 1.00 0.00 O ATOM 14 CB VAL A 2 -9.994 12.265 -1.429 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.652 13.032 -2.578 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.384 12.914 -0.099 1.00 0.00 C ATOM 0 H VAL A 2 -12.379 11.666 -1.259 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.241 10.366 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.911 12.292 -1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.312 14.068 -2.566 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.378 12.571 -3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.735 13.004 -2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.044 13.950 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.468 12.886 0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.918 12.369 0.722 1.00 0.00 H new ATOM 26 N VAL A 3 -10.305 10.052 0.851 1.00 0.00 N ATOM 27 CA VAL A 3 -9.707 9.343 1.973 1.00 0.00 C ATOM 28 C VAL A 3 -9.739 7.835 1.741 1.00 0.00 C ATOM 29 O VAL A 3 -8.704 7.174 1.761 1.00 0.00 O ATOM 30 CB VAL A 3 -10.462 9.680 3.260 1.00 0.00 C ATOM 31 CG1 VAL A 3 -9.673 9.169 4.468 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.632 11.196 3.368 1.00 0.00 C ATOM 0 H VAL A 3 -11.164 10.554 1.075 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.668 9.658 2.064 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.442 9.203 3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.213 9.410 5.384 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.551 8.088 4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.692 9.644 4.489 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.170 11.437 4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.651 11.672 3.387 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.196 11.561 2.510 1.00 0.00 H new ATOM 42 N ASP A 4 -10.932 7.297 1.521 1.00 0.00 N ATOM 43 CA ASP A 4 -11.080 5.865 1.291 1.00 0.00 C ATOM 44 C ASP A 4 -10.200 5.408 0.130 1.00 0.00 C ATOM 45 O ASP A 4 -9.741 4.265 0.099 1.00 0.00 O ATOM 46 CB ASP A 4 -12.542 5.534 0.984 1.00 0.00 C ATOM 47 CG ASP A 4 -12.696 4.038 0.734 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.480 3.620 -0.391 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.027 3.332 1.673 1.00 0.00 O ATOM 0 H ASP A 4 -11.804 7.825 1.497 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.768 5.340 2.194 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.175 5.839 1.817 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.874 6.093 0.110 1.00 0.00 H new ATOM 54 N ILE A 5 -9.980 6.301 -0.827 1.00 0.00 N ATOM 55 CA ILE A 5 -9.169 5.980 -1.992 1.00 0.00 C ATOM 56 C ILE A 5 -7.684 5.944 -1.647 1.00 0.00 C ATOM 57 O ILE A 5 -6.917 5.189 -2.245 1.00 0.00 O ATOM 58 CB ILE A 5 -9.413 7.013 -3.092 1.00 0.00 C ATOM 59 CG1 ILE A 5 -10.864 6.912 -3.572 1.00 0.00 C ATOM 60 CG2 ILE A 5 -8.469 6.747 -4.267 1.00 0.00 C ATOM 61 CD1 ILE A 5 -11.199 8.113 -4.459 1.00 0.00 C ATOM 0 H ILE A 5 -10.351 7.251 -0.818 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.461 4.989 -2.341 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.227 8.012 -2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.010 5.986 -4.128 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.539 6.880 -2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.645 7.485 -5.050 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.436 6.818 -3.927 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.653 5.748 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.232 8.038 -4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.071 9.033 -3.889 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.533 8.125 -5.322 1.00 0.00 H new ATOM 73 N LEU A 6 -7.284 6.769 -0.691 1.00 0.00 N ATOM 74 CA LEU A 6 -5.889 6.832 -0.285 1.00 0.00 C ATOM 75 C LEU A 6 -5.395 5.459 0.168 1.00 0.00 C ATOM 76 O LEU A 6 -4.196 5.179 0.138 1.00 0.00 O ATOM 77 CB LEU A 6 -5.733 7.865 0.842 1.00 0.00 C ATOM 78 CG LEU A 6 -5.888 7.191 2.216 1.00 0.00 C ATOM 79 CD1 LEU A 6 -4.563 6.536 2.642 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.302 8.241 3.261 1.00 0.00 C ATOM 0 H LEU A 6 -7.903 7.402 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.282 7.138 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.756 8.343 0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.480 8.651 0.729 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.656 6.421 2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.688 6.063 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.276 5.784 1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.785 7.297 2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.412 7.762 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.537 9.015 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.251 8.691 2.969 1.00 0.00 H new ATOM 92 N LYS A 7 -6.327 4.604 0.578 1.00 0.00 N ATOM 93 CA LYS A 7 -5.967 3.257 1.029 1.00 0.00 C ATOM 94 C LYS A 7 -5.703 2.355 -0.177 1.00 0.00 C ATOM 95 O LYS A 7 -4.908 1.418 -0.099 1.00 0.00 O ATOM 96 CB LYS A 7 -7.069 2.665 1.952 1.00 0.00 C ATOM 97 CG LYS A 7 -7.493 1.261 1.491 1.00 0.00 C ATOM 98 CD LYS A 7 -8.376 1.366 0.236 1.00 0.00 C ATOM 99 CE LYS A 7 -9.819 0.986 0.582 1.00 0.00 C ATOM 100 NZ LYS A 7 -9.893 -0.476 0.864 1.00 0.00 N ATOM 0 H LYS A 7 -7.325 4.812 0.609 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.052 3.317 1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.700 2.617 2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.936 3.326 1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.611 0.658 1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.038 0.756 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.343 2.381 -0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.994 0.708 -0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.158 1.552 1.450 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.482 1.242 -0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.863 -0.813 0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.238 -0.984 0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.629 -0.652 1.854 1.00 0.00 H new ATOM 114 N GLY A 8 -6.369 2.645 -1.290 1.00 0.00 N ATOM 115 CA GLY A 8 -6.190 1.852 -2.501 1.00 0.00 C ATOM 116 C GLY A 8 -4.724 1.818 -2.917 1.00 0.00 C ATOM 117 O GLY A 8 -4.178 0.756 -3.214 1.00 0.00 O ATOM 0 H GLY A 8 -7.031 3.416 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.548 0.836 -2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.791 2.272 -3.307 1.00 0.00 H new ATOM 121 N ALA A 9 -4.094 2.987 -2.936 1.00 0.00 N ATOM 122 CA ALA A 9 -2.692 3.082 -3.317 1.00 0.00 C ATOM 123 C ALA A 9 -1.800 2.434 -2.263 1.00 0.00 C ATOM 124 O ALA A 9 -0.842 1.736 -2.590 1.00 0.00 O ATOM 125 CB ALA A 9 -2.296 4.549 -3.493 1.00 0.00 C ATOM 0 H ALA A 9 -4.530 3.877 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.558 2.554 -4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.246 4.611 -3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.910 5.001 -4.272 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.449 5.082 -2.555 1.00 0.00 H new ATOM 131 N ALA A 10 -2.122 2.675 -0.996 1.00 0.00 N ATOM 132 CA ALA A 10 -1.341 2.114 0.101 1.00 0.00 C ATOM 133 C ALA A 10 -1.320 0.591 0.026 1.00 0.00 C ATOM 134 O ALA A 10 -0.318 -0.043 0.357 1.00 0.00 O ATOM 135 CB ALA A 10 -1.935 2.552 1.441 1.00 0.00 C ATOM 0 H ALA A 10 -2.912 3.250 -0.705 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.319 2.482 0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.347 2.129 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.919 3.640 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.964 2.199 1.516 1.00 0.00 H new ATOM 141 N LYS A 11 -2.432 0.007 -0.411 1.00 0.00 N ATOM 142 CA LYS A 11 -2.531 -1.439 -0.523 1.00 0.00 C ATOM 143 C LYS A 11 -1.457 -1.976 -1.462 1.00 0.00 C ATOM 144 O LYS A 11 -0.947 -3.080 -1.274 1.00 0.00 O ATOM 145 CB LYS A 11 -3.920 -1.807 -1.051 1.00 0.00 C ATOM 146 CG LYS A 11 -4.867 -2.070 0.124 1.00 0.00 C ATOM 147 CD LYS A 11 -6.284 -2.333 -0.399 1.00 0.00 C ATOM 148 CE LYS A 11 -6.404 -3.787 -0.864 1.00 0.00 C ATOM 149 NZ LYS A 11 -7.826 -4.086 -1.195 1.00 0.00 N ATOM 0 H LYS A 11 -3.272 0.513 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.381 -1.886 0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.310 -0.999 -1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.856 -2.692 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.517 -2.927 0.700 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.872 -1.213 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.014 -2.131 0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.508 -1.658 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.773 -3.954 -1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.052 -4.460 -0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.909 -5.073 -1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.417 -3.942 -0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.146 -3.452 -1.954 1.00 0.00 H new ATOM 163 N ASP A 12 -1.124 -1.185 -2.468 1.00 0.00 N ATOM 164 CA ASP A 12 -0.109 -1.581 -3.439 1.00 0.00 C ATOM 165 C ASP A 12 1.277 -1.565 -2.800 1.00 0.00 C ATOM 166 O ASP A 12 2.000 -2.560 -2.839 1.00 0.00 O ATOM 167 CB ASP A 12 -0.132 -0.629 -4.636 1.00 0.00 C ATOM 168 CG ASP A 12 0.870 -1.091 -5.688 1.00 0.00 C ATOM 169 OD1 ASP A 12 1.279 -2.239 -5.626 1.00 0.00 O ATOM 170 OD2 ASP A 12 1.215 -0.289 -6.542 1.00 0.00 O ATOM 0 H ASP A 12 -1.538 -0.268 -2.636 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.330 -2.594 -3.777 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.133 -0.595 -5.065 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.110 0.383 -4.311 1.00 0.00 H new ATOM 175 N ILE A 13 1.640 -0.428 -2.215 1.00 0.00 N ATOM 176 CA ILE A 13 2.941 -0.292 -1.571 1.00 0.00 C ATOM 177 C ILE A 13 3.087 -1.298 -0.434 1.00 0.00 C ATOM 178 O ILE A 13 4.181 -1.796 -0.170 1.00 0.00 O ATOM 179 CB ILE A 13 3.108 1.126 -1.024 1.00 0.00 C ATOM 180 CG1 ILE A 13 2.910 2.135 -2.158 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.513 1.286 -0.440 1.00 0.00 C ATOM 182 CD1 ILE A 13 2.890 3.552 -1.581 1.00 0.00 C ATOM 0 H ILE A 13 1.056 0.407 -2.174 1.00 0.00 H new ATOM 0 HA ILE A 13 3.714 -0.488 -2.315 1.00 0.00 H new ATOM 0 HB ILE A 13 2.368 1.304 -0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.713 2.040 -2.889 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.976 1.931 -2.682 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.632 2.297 -0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.656 0.567 0.367 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.254 1.108 -1.220 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.749 4.271 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.071 3.643 -0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.835 3.753 -1.077 1.00 0.00 H new ATOM 194 N ALA A 14 1.978 -1.590 0.239 1.00 0.00 N ATOM 195 CA ALA A 14 1.996 -2.535 1.349 1.00 0.00 C ATOM 196 C ALA A 14 2.480 -3.906 0.883 1.00 0.00 C ATOM 197 O ALA A 14 3.214 -4.590 1.596 1.00 0.00 O ATOM 198 CB ALA A 14 0.594 -2.664 1.947 1.00 0.00 C ATOM 0 H ALA A 14 1.062 -1.189 0.037 1.00 0.00 H new ATOM 0 HA ALA A 14 2.683 -2.160 2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.616 -3.372 2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.262 -1.691 2.309 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.096 -3.021 1.183 1.00 0.00 H new ATOM 204 N GLY A 15 2.062 -4.300 -0.315 1.00 0.00 N ATOM 205 CA GLY A 15 2.459 -5.593 -0.863 1.00 0.00 C ATOM 206 C GLY A 15 3.922 -5.583 -1.290 1.00 0.00 C ATOM 207 O GLY A 15 4.640 -6.565 -1.103 1.00 0.00 O ATOM 0 H GLY A 15 1.454 -3.749 -0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.300 -6.372 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.829 -5.838 -1.718 1.00 0.00 H new ATOM 211 N HIS A 16 4.359 -4.469 -1.868 1.00 0.00 N ATOM 212 CA HIS A 16 5.738 -4.344 -2.319 1.00 0.00 C ATOM 213 C HIS A 16 6.682 -4.202 -1.129 1.00 0.00 C ATOM 214 O HIS A 16 7.714 -4.870 -1.060 1.00 0.00 O ATOM 215 CB HIS A 16 5.872 -3.128 -3.232 1.00 0.00 C ATOM 216 CG HIS A 16 6.968 -3.357 -4.240 1.00 0.00 C ATOM 217 ND1 HIS A 16 7.158 -4.582 -4.861 1.00 0.00 N ATOM 218 CD2 HIS A 16 7.935 -2.526 -4.747 1.00 0.00 C ATOM 219 CE1 HIS A 16 8.203 -4.454 -5.699 1.00 0.00 C ATOM 220 NE2 HIS A 16 8.714 -3.220 -5.667 1.00 0.00 N ATOM 0 H HIS A 16 3.781 -3.645 -2.034 1.00 0.00 H new ATOM 0 HA HIS A 16 6.007 -5.245 -2.870 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.928 -2.943 -3.745 1.00 0.00 H new ATOM 0 HB3 HIS A 16 6.092 -2.240 -2.639 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.071 -1.490 -4.473 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.582 -5.251 -6.321 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.506 -2.863 -6.202 1.00 0.00 H new ATOM 228 N LEU A 17 6.321 -3.329 -0.194 1.00 0.00 N ATOM 229 CA LEU A 17 7.143 -3.110 0.988 1.00 0.00 C ATOM 230 C LEU A 17 7.456 -4.437 1.667 1.00 0.00 C ATOM 231 O LEU A 17 8.590 -4.686 2.077 1.00 0.00 O ATOM 232 CB LEU A 17 6.417 -2.185 1.961 1.00 0.00 C ATOM 233 CG LEU A 17 7.196 -2.080 3.277 1.00 0.00 C ATOM 234 CD1 LEU A 17 8.641 -1.652 2.996 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.525 -1.038 4.176 1.00 0.00 C ATOM 0 H LEU A 17 5.471 -2.766 -0.232 1.00 0.00 H new ATOM 0 HA LEU A 17 8.080 -2.644 0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.304 -1.196 1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.413 -2.564 2.154 1.00 0.00 H new ATOM 0 HG LEU A 17 7.200 -3.051 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.188 -1.580 3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.120 -2.390 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.643 -0.682 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.075 -0.959 5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.523 -0.071 3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.499 -1.342 4.382 1.00 0.00 H new ATOM 247 N ALA A 18 6.444 -5.290 1.775 1.00 0.00 N ATOM 248 CA ALA A 18 6.623 -6.593 2.399 1.00 0.00 C ATOM 249 C ALA A 18 7.621 -7.427 1.604 1.00 0.00 C ATOM 250 O ALA A 18 8.345 -8.250 2.164 1.00 0.00 O ATOM 251 CB ALA A 18 5.283 -7.328 2.472 1.00 0.00 C ATOM 0 H ALA A 18 5.498 -5.104 1.441 1.00 0.00 H new ATOM 0 HA ALA A 18 7.008 -6.445 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.427 -8.302 2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.578 -6.742 3.062 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.888 -7.464 1.465 1.00 0.00 H new ATOM 257 N SER A 19 7.655 -7.204 0.294 1.00 0.00 N ATOM 258 CA SER A 19 8.569 -7.939 -0.572 1.00 0.00 C ATOM 259 C SER A 19 10.016 -7.679 -0.165 1.00 0.00 C ATOM 260 O SER A 19 10.791 -8.615 0.034 1.00 0.00 O ATOM 261 CB SER A 19 8.356 -7.521 -2.032 1.00 0.00 C ATOM 262 OG SER A 19 9.447 -6.714 -2.458 1.00 0.00 O ATOM 0 H SER A 19 7.065 -6.526 -0.188 1.00 0.00 H new ATOM 0 HA SER A 19 8.363 -9.005 -0.469 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.274 -8.404 -2.666 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.421 -6.969 -2.131 1.00 0.00 H new ATOM 0 HG SER A 19 9.312 -6.448 -3.391 1.00 0.00 H new ATOM 268 N LYS A 20 10.376 -6.405 -0.038 1.00 0.00 N ATOM 269 CA LYS A 20 11.729 -6.039 0.349 1.00 0.00 C ATOM 270 C LYS A 20 12.154 -6.809 1.597 1.00 0.00 C ATOM 271 O LYS A 20 13.294 -7.261 1.702 1.00 0.00 O ATOM 272 CB LYS A 20 11.796 -4.532 0.619 1.00 0.00 C ATOM 273 CG LYS A 20 10.727 -3.811 -0.204 1.00 0.00 C ATOM 274 CD LYS A 20 11.156 -3.792 -1.665 1.00 0.00 C ATOM 275 CE LYS A 20 9.949 -3.501 -2.560 1.00 0.00 C ATOM 276 NZ LYS A 20 10.421 -3.039 -3.895 1.00 0.00 N ATOM 0 H LYS A 20 9.751 -5.615 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 20 12.409 -6.293 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.644 -4.336 1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.784 -4.151 0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.767 -4.317 -0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.593 -2.793 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.924 -3.033 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.597 -4.751 -1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.339 -4.398 -2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.318 -2.739 -2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.656 -3.148 -4.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.697 -2.038 -3.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.240 -3.608 -4.190 1.00 0.00 H new ATOM 290 N VAL A 21 11.227 -6.950 2.539 1.00 0.00 N ATOM 291 CA VAL A 21 11.514 -7.664 3.775 1.00 0.00 C ATOM 292 C VAL A 21 11.828 -9.130 3.490 1.00 0.00 C ATOM 293 O VAL A 21 12.826 -9.666 3.970 1.00 0.00 O ATOM 294 CB VAL A 21 10.315 -7.573 4.720 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.654 -8.260 6.043 1.00 0.00 C ATOM 296 CG2 VAL A 21 9.984 -6.102 4.980 1.00 0.00 C ATOM 0 H VAL A 21 10.278 -6.582 2.470 1.00 0.00 H new ATOM 0 HA VAL A 21 12.384 -7.203 4.244 1.00 0.00 H new ATOM 0 HB VAL A 21 9.455 -8.066 4.266 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.799 -8.195 6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.892 -9.308 5.859 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.513 -7.768 6.499 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.130 -6.035 5.653 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.844 -5.610 5.435 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.742 -5.611 4.037 1.00 0.00 H new ATOM 306 N MET A 22 10.968 -9.772 2.706 1.00 0.00 N ATOM 307 CA MET A 22 11.160 -11.176 2.365 1.00 0.00 C ATOM 308 C MET A 22 12.410 -11.356 1.508 1.00 0.00 C ATOM 309 O MET A 22 13.169 -12.307 1.694 1.00 0.00 O ATOM 310 CB MET A 22 9.937 -11.703 1.612 1.00 0.00 C ATOM 311 CG MET A 22 8.801 -11.965 2.603 1.00 0.00 C ATOM 312 SD MET A 22 7.348 -12.578 1.714 1.00 0.00 S ATOM 313 CE MET A 22 7.030 -11.090 0.733 1.00 0.00 C ATOM 0 H MET A 22 10.137 -9.345 2.297 1.00 0.00 H new ATOM 0 HA MET A 22 11.286 -11.740 3.289 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.619 -10.979 0.861 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.191 -12.621 1.082 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.117 -12.694 3.350 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.553 -11.048 3.138 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.977 -11.056 0.455 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.279 -10.207 1.321 1.00 0.00 H new ATOM 0 HE3 MET A 22 7.642 -11.111 -0.168 1.00 0.00 H new ATOM 323 N ASN A 23 12.617 -10.439 0.570 1.00 0.00 N ATOM 324 CA ASN A 23 13.779 -10.508 -0.309 1.00 0.00 C ATOM 325 C ASN A 23 15.031 -10.868 0.486 1.00 0.00 C ATOM 326 O ASN A 23 16.017 -11.343 -0.081 1.00 0.00 O ATOM 327 CB ASN A 23 13.983 -9.161 -1.007 1.00 0.00 C ATOM 328 CG ASN A 23 13.019 -9.030 -2.184 1.00 0.00 C ATOM 329 OD1 ASN A 23 11.961 -8.276 -2.067 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 13.237 -9.631 -3.235 1.00 0.00 N flip ATOM 0 H ASN A 23 12.001 -9.644 0.399 1.00 0.00 H new ATOM 0 HA ASN A 23 13.603 -11.282 -1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.819 -8.348 -0.300 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.012 -9.076 -1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.065 -10.220 -3.323 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.590 -9.540 -4.018 1.00 0.00 H new HETATM 337 N NH2 A 24 15.053 -10.669 1.775 1.00 0.00 N TER 340 NH2 A 24