USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 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 HIS : no HD1:sc= -0.0574 X(o=-0.057,f=0) USER MOD Single : A 1 HIS N :NH3+ -111:sc= 0.12 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0528) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= -0.0109 (180deg=-0.0996) USER MOD Single : A 15 GLN : amide:sc= -3.68! C(o=-3.7!,f=-8.9!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.189 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 18.820 0.517 -2.457 1.00 8.18 N ATOM 2 CA HIS A 1 17.955 0.290 -3.644 1.00 7.79 C ATOM 3 C HIS A 1 17.983 -1.175 -4.052 1.00 6.88 C ATOM 4 O HIS A 1 18.850 -1.921 -3.605 1.00 6.75 O ATOM 5 CB HIS A 1 18.432 1.182 -4.796 1.00 8.46 C ATOM 6 CG HIS A 1 18.016 2.615 -4.657 1.00 9.04 C ATOM 7 ND1 HIS A 1 18.346 3.589 -5.574 1.00 9.43 N ATOM 8 CD2 HIS A 1 17.280 3.236 -3.704 1.00 9.56 C ATOM 9 CE1 HIS A 1 17.833 4.745 -5.192 1.00 10.13 C ATOM 10 NE2 HIS A 1 17.179 4.557 -4.061 1.00 10.21 N ATOM 0 H1 HIS A 1 18.227 0.744 -1.634 1.00 8.18 H new ATOM 0 H2 HIS A 1 19.371 -0.342 -2.260 1.00 8.18 H new ATOM 0 H3 HIS A 1 19.468 1.308 -2.646 1.00 8.18 H new ATOM 0 HA HIS A 1 16.926 0.548 -3.395 1.00 7.79 H new ATOM 0 HB2 HIS A 1 19.519 1.132 -4.857 1.00 8.46 H new ATOM 0 HB3 HIS A 1 18.042 0.789 -5.735 1.00 8.46 H new ATOM 0 HD2 HIS A 1 16.852 2.776 -2.826 1.00 9.56 H new ATOM 0 HE1 HIS A 1 17.932 5.684 -5.716 1.00 10.13 H new ATOM 0 HE2 HIS A 1 16.680 5.276 -3.538 1.00 10.21 H new ATOM 21 N VAL A 2 17.018 -1.574 -4.880 1.00 6.57 N ATOM 22 CA VAL A 2 16.911 -2.957 -5.346 1.00 6.00 C ATOM 23 C VAL A 2 17.096 -3.937 -4.191 1.00 5.36 C ATOM 24 O VAL A 2 17.712 -4.991 -4.340 1.00 5.72 O ATOM 25 CB VAL A 2 17.917 -3.273 -6.479 1.00 6.61 C ATOM 26 CG1 VAL A 2 17.640 -2.398 -7.694 1.00 6.96 C ATOM 27 CG2 VAL A 2 19.358 -3.100 -6.013 1.00 7.14 C ATOM 0 H VAL A 2 16.294 -0.954 -5.244 1.00 6.57 H new ATOM 0 HA VAL A 2 15.907 -3.074 -5.754 1.00 6.00 H new ATOM 0 HB VAL A 2 17.784 -4.318 -6.760 1.00 6.61 H new ATOM 0 HG11 VAL A 2 18.356 -2.632 -8.482 1.00 6.96 H new ATOM 0 HG12 VAL A 2 16.629 -2.586 -8.055 1.00 6.96 H new ATOM 0 HG13 VAL A 2 17.737 -1.348 -7.416 1.00 6.96 H new ATOM 0 HG21 VAL A 2 20.036 -3.330 -6.835 1.00 7.14 H new ATOM 0 HG22 VAL A 2 19.515 -2.071 -5.691 1.00 7.14 H new ATOM 0 HG23 VAL A 2 19.555 -3.775 -5.180 1.00 7.14 H new ATOM 37 N ASP A 3 16.545 -3.573 -3.041 1.00 4.80 N ATOM 38 CA ASP A 3 16.626 -4.396 -1.842 1.00 4.57 C ATOM 39 C ASP A 3 15.704 -3.809 -0.777 1.00 3.91 C ATOM 40 O ASP A 3 15.480 -2.596 -0.747 1.00 4.19 O ATOM 41 CB ASP A 3 18.069 -4.467 -1.330 1.00 4.92 C ATOM 42 CG ASP A 3 18.275 -5.578 -0.314 1.00 5.34 C ATOM 43 OD1 ASP A 3 19.059 -6.506 -0.598 1.00 5.78 O ATOM 44 OD2 ASP A 3 17.649 -5.523 0.762 1.00 5.56 O ATOM 0 H ASP A 3 16.031 -2.701 -2.913 1.00 4.80 H new ATOM 0 HA ASP A 3 16.309 -5.412 -2.077 1.00 4.57 H new ATOM 0 HB2 ASP A 3 18.742 -4.621 -2.173 1.00 4.92 H new ATOM 0 HB3 ASP A 3 18.338 -3.512 -0.878 1.00 4.92 H new ATOM 49 N LYS A 4 15.154 -4.667 0.072 1.00 3.50 N ATOM 50 CA LYS A 4 14.232 -4.234 1.118 1.00 3.23 C ATOM 51 C LYS A 4 12.936 -3.715 0.495 1.00 2.56 C ATOM 52 O LYS A 4 12.736 -3.817 -0.715 1.00 2.97 O ATOM 53 CB LYS A 4 14.866 -3.147 1.998 1.00 3.82 C ATOM 54 CG LYS A 4 16.208 -3.546 2.592 1.00 4.30 C ATOM 55 CD LYS A 4 16.732 -2.501 3.565 1.00 4.96 C ATOM 56 CE LYS A 4 17.042 -1.186 2.868 1.00 5.64 C ATOM 57 NZ LYS A 4 17.593 -0.177 3.813 1.00 6.36 N ATOM 0 H LYS A 4 15.330 -5.672 0.058 1.00 3.50 H new ATOM 0 HA LYS A 4 14.007 -5.094 1.749 1.00 3.23 H new ATOM 0 HB2 LYS A 4 14.996 -2.242 1.405 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.179 -2.901 2.808 1.00 3.82 H new ATOM 0 HG2 LYS A 4 16.108 -4.502 3.106 1.00 4.30 H new ATOM 0 HG3 LYS A 4 16.932 -3.690 1.790 1.00 4.30 H new ATOM 0 HD2 LYS A 4 15.994 -2.332 4.349 1.00 4.96 H new ATOM 0 HD3 LYS A 4 17.633 -2.876 4.051 1.00 4.96 H new ATOM 0 HE2 LYS A 4 17.757 -1.360 2.064 1.00 5.64 H new ATOM 0 HE3 LYS A 4 16.134 -0.796 2.408 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 17.792 0.706 3.301 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 16.900 0.008 4.566 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 18.473 -0.539 4.233 1.00 6.36 H new ATOM 71 N LYS A 5 12.059 -3.159 1.322 1.00 2.10 N ATOM 72 CA LYS A 5 10.779 -2.629 0.848 1.00 1.83 C ATOM 73 C LYS A 5 10.965 -1.310 0.099 1.00 1.47 C ATOM 74 O LYS A 5 10.196 -0.369 0.288 1.00 1.71 O ATOM 75 CB LYS A 5 9.824 -2.412 2.024 1.00 2.52 C ATOM 76 CG LYS A 5 9.605 -3.651 2.877 1.00 3.17 C ATOM 77 CD LYS A 5 8.548 -3.413 3.948 1.00 3.80 C ATOM 78 CE LYS A 5 8.892 -2.220 4.832 1.00 4.60 C ATOM 79 NZ LYS A 5 10.198 -2.396 5.529 1.00 5.23 N ATOM 0 H LYS A 5 12.208 -3.062 2.326 1.00 2.10 H new ATOM 0 HA LYS A 5 10.355 -3.362 0.162 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.215 -1.614 2.654 1.00 2.52 H new ATOM 0 HB3 LYS A 5 8.862 -2.073 1.640 1.00 2.52 H new ATOM 0 HG2 LYS A 5 9.299 -4.482 2.241 1.00 3.17 H new ATOM 0 HG3 LYS A 5 10.544 -3.939 3.349 1.00 3.17 H new ATOM 0 HD2 LYS A 5 7.581 -3.246 3.473 1.00 3.80 H new ATOM 0 HD3 LYS A 5 8.450 -4.306 4.565 1.00 3.80 H new ATOM 0 HE2 LYS A 5 8.925 -1.316 4.224 1.00 4.60 H new ATOM 0 HE3 LYS A 5 8.104 -2.078 5.571 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 10.337 -1.620 6.208 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 10.201 -3.304 6.036 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 10.968 -2.387 4.830 1.00 5.23 H new ATOM 93 N VAL A 6 11.980 -1.241 -0.751 1.00 1.55 N ATOM 94 CA VAL A 6 12.252 -0.029 -1.519 1.00 1.78 C ATOM 95 C VAL A 6 11.219 0.166 -2.637 1.00 1.59 C ATOM 96 O VAL A 6 11.544 0.639 -3.725 1.00 2.17 O ATOM 97 CB VAL A 6 13.679 -0.060 -2.113 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.830 -1.199 -3.114 1.00 3.26 C ATOM 99 CG2 VAL A 6 14.032 1.280 -2.749 1.00 3.03 C ATOM 0 H VAL A 6 12.629 -2.008 -0.928 1.00 1.55 H new ATOM 0 HA VAL A 6 12.178 0.815 -0.834 1.00 1.78 H new ATOM 0 HB VAL A 6 14.380 -0.239 -1.297 1.00 2.51 H new ATOM 0 HG11 VAL A 6 14.843 -1.198 -3.516 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.639 -2.149 -2.615 1.00 3.26 H new ATOM 0 HG13 VAL A 6 13.116 -1.066 -3.927 1.00 3.26 H new ATOM 0 HG21 VAL A 6 15.041 1.233 -3.160 1.00 3.03 H new ATOM 0 HG22 VAL A 6 13.325 1.501 -3.548 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.984 2.065 -1.994 1.00 3.03 H new ATOM 109 N ALA A 7 9.972 -0.190 -2.349 1.00 1.19 N ATOM 110 CA ALA A 7 8.882 -0.056 -3.310 1.00 1.43 C ATOM 111 C ALA A 7 7.595 -0.658 -2.751 1.00 1.25 C ATOM 112 O ALA A 7 6.507 -0.102 -2.920 1.00 1.76 O ATOM 113 CB ALA A 7 9.245 -0.721 -4.633 1.00 1.84 C ATOM 0 H ALA A 7 9.689 -0.577 -1.449 1.00 1.19 H new ATOM 0 HA ALA A 7 8.718 1.006 -3.491 1.00 1.43 H new ATOM 0 HB1 ALA A 7 8.419 -0.609 -5.335 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.137 -0.249 -5.045 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.439 -1.781 -4.466 1.00 1.84 H new ATOM 119 N ASP A 8 7.729 -1.803 -2.090 1.00 0.98 N ATOM 120 CA ASP A 8 6.581 -2.496 -1.508 1.00 1.22 C ATOM 121 C ASP A 8 5.646 -1.514 -0.812 1.00 1.07 C ATOM 122 O ASP A 8 4.430 -1.558 -1.002 1.00 1.30 O ATOM 123 CB ASP A 8 7.053 -3.567 -0.524 1.00 1.48 C ATOM 124 CG ASP A 8 5.906 -4.387 0.033 1.00 2.15 C ATOM 125 OD1 ASP A 8 5.558 -4.198 1.218 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.356 -5.217 -0.719 1.00 2.85 O ATOM 0 H ASP A 8 8.622 -2.273 -1.943 1.00 0.98 H new ATOM 0 HA ASP A 8 6.028 -2.977 -2.315 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.760 -4.229 -1.024 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.588 -3.091 0.298 1.00 1.48 H new ATOM 131 N LYS A 9 6.219 -0.613 -0.019 1.00 0.92 N ATOM 132 CA LYS A 9 5.423 0.384 0.685 1.00 1.12 C ATOM 133 C LYS A 9 4.636 1.225 -0.313 1.00 1.02 C ATOM 134 O LYS A 9 3.446 1.476 -0.130 1.00 1.60 O ATOM 135 CB LYS A 9 6.310 1.284 1.547 1.00 1.40 C ATOM 136 CG LYS A 9 5.524 2.292 2.375 1.00 2.18 C ATOM 137 CD LYS A 9 6.437 3.148 3.242 1.00 2.82 C ATOM 138 CE LYS A 9 5.638 4.133 4.083 1.00 3.48 C ATOM 139 NZ LYS A 9 6.513 4.967 4.954 1.00 4.01 N ATOM 0 H LYS A 9 7.223 -0.554 0.151 1.00 0.92 H new ATOM 0 HA LYS A 9 4.726 -0.137 1.341 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.906 0.662 2.215 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.007 1.819 0.903 1.00 1.40 H new ATOM 0 HG2 LYS A 9 4.946 2.935 1.711 1.00 2.18 H new ATOM 0 HG3 LYS A 9 4.811 1.764 3.009 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.029 2.506 3.894 1.00 2.82 H new ATOM 0 HD3 LYS A 9 7.138 3.692 2.609 1.00 2.82 H new ATOM 0 HE2 LYS A 9 5.057 4.781 3.427 1.00 3.48 H new ATOM 0 HE3 LYS A 9 4.927 3.586 4.702 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 5.927 5.623 5.509 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.049 4.352 5.599 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.175 5.509 4.363 1.00 4.01 H new ATOM 153 N VAL A 10 5.300 1.639 -1.386 1.00 0.73 N ATOM 154 CA VAL A 10 4.646 2.429 -2.420 1.00 0.90 C ATOM 155 C VAL A 10 3.426 1.677 -2.919 1.00 0.94 C ATOM 156 O VAL A 10 2.332 2.233 -3.040 1.00 1.11 O ATOM 157 CB VAL A 10 5.593 2.722 -3.603 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.901 3.593 -4.642 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.876 3.380 -3.112 1.00 1.71 C ATOM 0 H VAL A 10 6.285 1.442 -1.561 1.00 0.73 H new ATOM 0 HA VAL A 10 4.354 3.385 -1.986 1.00 0.90 H new ATOM 0 HB VAL A 10 5.856 1.775 -4.075 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.586 3.788 -5.468 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.017 3.078 -5.018 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.604 4.537 -4.186 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.531 3.579 -3.960 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.635 4.318 -2.612 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.381 2.715 -2.412 1.00 1.71 H new ATOM 169 N LEU A 11 3.621 0.389 -3.171 1.00 1.01 N ATOM 170 CA LEU A 11 2.542 -0.476 -3.618 1.00 1.36 C ATOM 171 C LEU A 11 1.495 -0.582 -2.517 1.00 1.43 C ATOM 172 O LEU A 11 0.291 -0.633 -2.776 1.00 1.92 O ATOM 173 CB LEU A 11 3.087 -1.862 -3.976 1.00 1.65 C ATOM 174 CG LEU A 11 2.037 -2.894 -4.399 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.264 -2.408 -5.618 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.696 -4.237 -4.681 1.00 2.62 C ATOM 0 H LEU A 11 4.522 -0.079 -3.072 1.00 1.01 H new ATOM 0 HA LEU A 11 2.082 -0.051 -4.510 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.809 -1.751 -4.785 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.630 -2.253 -3.116 1.00 1.65 H new ATOM 0 HG LEU A 11 1.331 -3.022 -3.579 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.524 -3.156 -5.901 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.760 -1.471 -5.380 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.954 -2.248 -6.447 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.936 -4.959 -4.980 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.425 -4.123 -5.483 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.199 -4.591 -3.781 1.00 2.62 H new ATOM 188 N LEU A 12 1.972 -0.602 -1.282 1.00 1.31 N ATOM 189 CA LEU A 12 1.102 -0.687 -0.123 1.00 1.58 C ATOM 190 C LEU A 12 0.155 0.508 -0.089 1.00 1.48 C ATOM 191 O LEU A 12 -1.051 0.358 0.088 1.00 1.77 O ATOM 192 CB LEU A 12 1.938 -0.731 1.161 1.00 1.75 C ATOM 193 CG LEU A 12 1.156 -1.025 2.444 1.00 2.21 C ATOM 194 CD1 LEU A 12 0.570 -2.428 2.402 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.050 -0.851 3.664 1.00 2.77 C ATOM 0 H LEU A 12 2.966 -0.560 -1.057 1.00 1.31 H new ATOM 0 HA LEU A 12 0.513 -1.602 -0.192 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.711 -1.490 1.045 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.446 0.226 1.277 1.00 1.75 H new ATOM 0 HG LEU A 12 0.333 -0.314 2.518 1.00 2.21 H new ATOM 0 HD11 LEU A 12 0.018 -2.619 3.322 1.00 2.77 H new ATOM 0 HD12 LEU A 12 -0.104 -2.516 1.550 1.00 2.77 H new ATOM 0 HD13 LEU A 12 1.375 -3.156 2.304 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.478 -1.064 4.567 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.893 -1.538 3.598 1.00 2.77 H new ATOM 0 HD23 LEU A 12 2.419 0.174 3.701 1.00 2.77 H new ATOM 207 N LEU A 13 0.715 1.695 -0.264 1.00 1.19 N ATOM 208 CA LEU A 13 -0.061 2.929 -0.246 1.00 1.27 C ATOM 209 C LEU A 13 -1.199 2.917 -1.267 1.00 1.16 C ATOM 210 O LEU A 13 -2.304 3.376 -0.971 1.00 1.51 O ATOM 211 CB LEU A 13 0.852 4.132 -0.493 1.00 1.35 C ATOM 212 CG LEU A 13 1.923 4.365 0.577 1.00 1.75 C ATOM 213 CD1 LEU A 13 2.789 5.563 0.213 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.283 4.564 1.945 1.00 2.26 C ATOM 0 H LEU A 13 1.713 1.832 -0.422 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.513 3.009 0.743 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.345 4.003 -1.456 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.235 5.027 -0.568 1.00 1.35 H new ATOM 0 HG LEU A 13 2.559 3.481 0.623 1.00 1.75 H new ATOM 0 HD11 LEU A 13 3.544 5.714 0.984 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.279 5.381 -0.744 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.165 6.453 0.137 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.061 4.728 2.690 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.621 5.430 1.915 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.708 3.677 2.210 1.00 2.26 H new ATOM 226 N LYS A 14 -0.939 2.417 -2.471 1.00 1.02 N ATOM 227 CA LYS A 14 -1.975 2.395 -3.501 1.00 1.30 C ATOM 228 C LYS A 14 -3.049 1.353 -3.193 1.00 1.38 C ATOM 229 O LYS A 14 -4.230 1.576 -3.456 1.00 1.81 O ATOM 230 CB LYS A 14 -1.385 2.149 -4.896 1.00 1.67 C ATOM 231 CG LYS A 14 -0.965 0.709 -5.163 1.00 2.27 C ATOM 232 CD LYS A 14 -0.494 0.513 -6.598 1.00 2.79 C ATOM 233 CE LYS A 14 -1.578 0.860 -7.613 1.00 3.38 C ATOM 234 NZ LYS A 14 -2.793 0.015 -7.449 1.00 3.82 N ATOM 0 H LYS A 14 -0.040 2.029 -2.755 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.440 3.381 -3.498 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -2.121 2.443 -5.644 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.518 2.797 -5.029 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.165 0.431 -4.477 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.804 0.043 -4.962 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.383 1.135 -6.779 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.185 -0.523 -6.739 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -1.851 1.910 -7.506 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -1.183 0.734 -8.621 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -3.446 0.190 -8.239 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -2.520 -0.988 -7.441 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -3.263 0.253 -6.552 1.00 3.82 H new ATOM 248 N GLN A 15 -2.638 0.211 -2.652 1.00 1.34 N ATOM 249 CA GLN A 15 -3.582 -0.857 -2.330 1.00 1.58 C ATOM 250 C GLN A 15 -4.363 -0.548 -1.053 1.00 1.07 C ATOM 251 O GLN A 15 -5.549 -0.868 -0.953 1.00 1.07 O ATOM 252 CB GLN A 15 -2.858 -2.203 -2.210 1.00 2.44 C ATOM 253 CG GLN A 15 -1.803 -2.244 -1.117 1.00 3.03 C ATOM 254 CD GLN A 15 -1.005 -3.539 -1.103 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.103 -3.715 -0.290 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.332 -4.459 -2.002 1.00 3.48 N ATOM 0 H GLN A 15 -1.665 0.000 -2.428 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.299 -0.922 -3.149 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -3.594 -2.984 -2.019 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.386 -2.436 -3.165 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.120 -1.405 -1.249 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.287 -2.112 -0.149 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.088 -4.280 -2.663 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.828 -5.345 -2.031 1.00 3.48 H new ATOM 265 N LEU A 16 -3.700 0.071 -0.081 1.00 1.29 N ATOM 266 CA LEU A 16 -4.340 0.412 1.190 1.00 1.69 C ATOM 267 C LEU A 16 -5.749 0.964 0.979 1.00 1.44 C ATOM 268 O LEU A 16 -6.703 0.505 1.604 1.00 1.64 O ATOM 269 CB LEU A 16 -3.494 1.429 1.966 1.00 2.52 C ATOM 270 CG LEU A 16 -2.311 0.844 2.746 1.00 3.33 C ATOM 271 CD1 LEU A 16 -1.433 1.956 3.302 1.00 4.10 C ATOM 272 CD2 LEU A 16 -2.807 -0.055 3.872 1.00 3.88 C ATOM 0 H LEU A 16 -2.720 0.348 -0.147 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.418 -0.507 1.771 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.113 2.170 1.263 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.142 1.957 2.665 1.00 2.52 H new ATOM 0 HG LEU A 16 -1.713 0.243 2.061 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -0.599 1.520 3.852 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -1.049 2.562 2.481 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.021 2.584 3.972 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -1.954 -0.462 4.415 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -3.428 0.525 4.554 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.394 -0.873 3.453 1.00 3.88 H new ATOM 284 N ARG A 17 -5.886 1.946 0.097 1.00 1.58 N ATOM 285 CA ARG A 17 -7.193 2.532 -0.170 1.00 2.19 C ATOM 286 C ARG A 17 -8.115 1.503 -0.818 1.00 1.89 C ATOM 287 O ARG A 17 -9.291 1.395 -0.465 1.00 2.35 O ATOM 288 CB ARG A 17 -7.061 3.772 -1.056 1.00 2.89 C ATOM 289 CG ARG A 17 -6.565 3.481 -2.462 1.00 3.35 C ATOM 290 CD ARG A 17 -6.298 4.762 -3.237 1.00 4.06 C ATOM 291 NE ARG A 17 -7.449 5.666 -3.230 1.00 4.71 N ATOM 292 CZ ARG A 17 -7.469 6.837 -3.854 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.423 7.224 -4.568 1.00 5.81 N ATOM 294 NH2 ARG A 17 -8.534 7.616 -3.773 1.00 6.32 N ATOM 0 H ARG A 17 -5.118 2.349 -0.440 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.632 2.840 0.779 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -8.031 4.265 -1.119 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.377 4.475 -0.579 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.651 2.889 -2.411 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -7.305 2.881 -2.993 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -5.436 5.272 -2.806 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.040 4.514 -4.267 1.00 4.06 H new ATOM 0 HE ARG A 17 -8.283 5.380 -2.717 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.603 6.622 -4.638 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -6.438 8.124 -5.048 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -9.344 7.318 -3.230 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -8.546 8.515 -4.254 1.00 6.32 H new ATOM 308 N ILE A 18 -7.570 0.735 -1.758 1.00 1.49 N ATOM 309 CA ILE A 18 -8.337 -0.297 -2.446 1.00 1.87 C ATOM 310 C ILE A 18 -9.023 -1.206 -1.439 1.00 1.67 C ATOM 311 O ILE A 18 -10.108 -1.728 -1.696 1.00 2.25 O ATOM 312 CB ILE A 18 -7.447 -1.149 -3.382 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.800 -0.265 -4.453 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.266 -2.262 -4.027 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.843 -1.008 -5.361 1.00 3.38 C ATOM 0 H ILE A 18 -6.599 0.809 -2.060 1.00 1.49 H new ATOM 0 HA ILE A 18 -9.085 0.210 -3.055 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.655 -1.606 -2.788 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -7.584 0.188 -5.060 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.265 0.549 -3.964 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.625 -2.852 -4.682 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.681 -2.905 -3.251 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -9.077 -1.826 -4.610 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -5.425 -0.317 -6.093 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.037 -1.438 -4.766 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.377 -1.805 -5.879 1.00 3.38 H new ATOM 327 N MET A 19 -8.381 -1.379 -0.288 1.00 1.23 N ATOM 328 CA MET A 19 -8.918 -2.220 0.780 1.00 1.79 C ATOM 329 C MET A 19 -10.375 -1.879 1.077 1.00 2.13 C ATOM 330 O MET A 19 -11.107 -2.694 1.635 1.00 2.78 O ATOM 331 CB MET A 19 -8.087 -2.071 2.057 1.00 2.11 C ATOM 332 CG MET A 19 -6.632 -2.484 1.898 1.00 2.73 C ATOM 333 SD MET A 19 -6.445 -4.224 1.466 1.00 3.57 S ATOM 334 CE MET A 19 -4.661 -4.365 1.392 1.00 4.32 C ATOM 0 H MET A 19 -7.484 -0.946 -0.069 1.00 1.23 H new ATOM 0 HA MET A 19 -8.866 -3.253 0.436 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.126 -1.032 2.385 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.541 -2.671 2.846 1.00 2.11 H new ATOM 0 HG2 MET A 19 -6.167 -1.870 1.126 1.00 2.73 H new ATOM 0 HG3 MET A 19 -6.099 -2.285 2.828 1.00 2.73 H new ATOM 0 HE1 MET A 19 -4.387 -5.388 1.134 1.00 4.32 H new ATOM 0 HE2 MET A 19 -4.273 -3.684 0.634 1.00 4.32 H new ATOM 0 HE3 MET A 19 -4.235 -4.109 2.362 1.00 4.32 H new ATOM 344 N ARG A 20 -10.797 -0.670 0.713 1.00 2.15 N ATOM 345 CA ARG A 20 -12.174 -0.250 0.957 1.00 2.94 C ATOM 346 C ARG A 20 -12.625 0.816 -0.037 1.00 3.25 C ATOM 347 O ARG A 20 -13.382 1.722 0.310 1.00 3.90 O ATOM 348 CB ARG A 20 -12.344 0.258 2.397 1.00 3.50 C ATOM 349 CG ARG A 20 -11.567 1.530 2.722 1.00 4.14 C ATOM 350 CD ARG A 20 -10.062 1.299 2.719 1.00 5.00 C ATOM 351 NE ARG A 20 -9.322 2.483 3.153 1.00 5.53 N ATOM 352 CZ ARG A 20 -9.336 2.960 4.395 1.00 6.35 C ATOM 353 NH1 ARG A 20 -10.022 2.340 5.344 1.00 6.73 N ATOM 354 NH2 ARG A 20 -8.651 4.052 4.690 1.00 7.07 N ATOM 0 H ARG A 20 -10.213 0.028 0.253 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.808 -1.126 0.817 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -13.403 0.439 2.581 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -12.031 -0.528 3.084 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -11.816 2.302 1.994 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -11.874 1.902 3.699 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -9.823 0.462 3.375 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.741 1.019 1.716 1.00 5.00 H new ATOM 0 HE ARG A 20 -8.759 2.975 2.459 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -10.544 1.491 5.125 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -10.028 2.711 6.294 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -8.113 4.528 3.966 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -8.661 4.419 5.642 1.00 7.07 H new ATOM 368 N LEU A 21 -12.181 0.690 -1.280 1.00 3.12 N ATOM 369 CA LEU A 21 -12.575 1.635 -2.320 1.00 3.84 C ATOM 370 C LEU A 21 -13.941 1.261 -2.875 1.00 4.24 C ATOM 371 O LEU A 21 -14.717 2.123 -3.279 1.00 5.01 O ATOM 372 CB LEU A 21 -11.550 1.677 -3.460 1.00 4.12 C ATOM 373 CG LEU A 21 -10.369 2.630 -3.250 1.00 4.38 C ATOM 374 CD1 LEU A 21 -9.459 2.629 -4.471 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.862 4.040 -2.952 1.00 4.86 C ATOM 0 H LEU A 21 -11.553 -0.050 -1.593 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.621 2.626 -1.868 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.160 0.671 -3.612 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -12.065 1.961 -4.378 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.795 2.280 -2.392 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -8.626 3.311 -4.304 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -9.076 1.622 -4.638 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -10.023 2.952 -5.346 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -10.008 4.701 -2.806 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -11.461 4.400 -3.788 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.471 4.029 -2.048 1.00 4.86 H new ATOM 387 N LEU A 22 -14.215 -0.040 -2.912 1.00 4.08 N ATOM 388 CA LEU A 22 -15.478 -0.546 -3.440 1.00 4.88 C ATOM 389 C LEU A 22 -15.687 -0.035 -4.860 1.00 5.28 C ATOM 390 O LEU A 22 -16.796 -0.063 -5.393 1.00 6.01 O ATOM 391 CB LEU A 22 -16.655 -0.141 -2.542 1.00 5.46 C ATOM 392 CG LEU A 22 -16.710 -0.834 -1.173 1.00 6.32 C ATOM 393 CD1 LEU A 22 -16.727 -2.348 -1.337 1.00 6.78 C ATOM 394 CD2 LEU A 22 -15.543 -0.401 -0.298 1.00 7.00 C ATOM 0 H LEU A 22 -13.577 -0.764 -2.582 1.00 4.08 H new ATOM 0 HA LEU A 22 -15.434 -1.635 -3.457 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -16.614 0.937 -2.383 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -17.584 -0.350 -3.073 1.00 5.46 H new ATOM 0 HG LEU A 22 -17.633 -0.533 -0.678 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -16.766 -2.820 -0.355 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -17.603 -2.641 -1.916 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -15.824 -2.668 -1.858 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -15.604 -0.906 0.666 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -14.605 -0.664 -0.786 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -15.583 0.678 -0.146 1.00 7.00 H new ATOM 406 N THR A 23 -14.596 0.418 -5.464 1.00 5.18 N ATOM 407 CA THR A 23 -14.619 0.926 -6.821 1.00 5.93 C ATOM 408 C THR A 23 -14.554 -0.234 -7.813 1.00 6.53 C ATOM 409 O THR A 23 -15.404 -1.121 -7.789 1.00 6.88 O ATOM 410 CB THR A 23 -13.456 1.906 -7.062 1.00 6.18 C ATOM 411 OG1 THR A 23 -12.214 1.286 -6.703 1.00 6.08 O ATOM 412 CG2 THR A 23 -13.645 3.183 -6.254 1.00 6.65 C ATOM 0 H THR A 23 -13.676 0.442 -5.025 1.00 5.18 H new ATOM 0 HA THR A 23 -15.552 1.469 -6.971 1.00 5.93 H new ATOM 0 HB THR A 23 -13.441 2.166 -8.120 1.00 6.18 H new ATOM 0 HG1 THR A 23 -11.478 1.913 -6.860 1.00 6.08 H new ATOM 0 HG21 THR A 23 -12.811 3.859 -6.441 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.577 3.666 -6.549 1.00 6.65 H new ATOM 0 HG23 THR A 23 -13.683 2.939 -5.192 1.00 6.65 H new ATOM 420 N ARG A 24 -13.542 -0.237 -8.678 1.00 6.98 N ATOM 421 CA ARG A 24 -13.395 -1.307 -9.659 1.00 7.85 C ATOM 422 C ARG A 24 -12.040 -1.234 -10.356 1.00 8.62 C ATOM 423 O ARG A 24 -11.927 -1.532 -11.546 1.00 9.31 O ATOM 424 CB ARG A 24 -14.526 -1.234 -10.689 1.00 8.36 C ATOM 425 CG ARG A 24 -14.551 0.066 -11.480 1.00 8.60 C ATOM 426 CD ARG A 24 -15.794 0.161 -12.350 1.00 9.15 C ATOM 427 NE ARG A 24 -15.946 -1.005 -13.216 1.00 9.58 N ATOM 428 CZ ARG A 24 -16.936 -1.159 -14.086 1.00 10.04 C ATOM 429 NH1 ARG A 24 -17.859 -0.218 -14.220 1.00 10.14 N ATOM 430 NH2 ARG A 24 -17.001 -2.255 -14.826 1.00 10.63 N ATOM 0 H ARG A 24 -12.819 0.482 -8.719 1.00 6.98 H new ATOM 0 HA ARG A 24 -13.451 -2.260 -9.133 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -14.428 -2.069 -11.383 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -15.480 -1.355 -10.177 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -14.520 0.912 -10.794 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -13.661 0.130 -12.106 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -16.674 0.258 -11.715 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -15.741 1.062 -12.961 1.00 9.15 H new ATOM 0 HE ARG A 24 -15.249 -1.746 -13.148 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -17.810 0.629 -13.653 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -18.618 -0.340 -14.890 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -16.290 -2.980 -14.727 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -17.762 -2.374 -15.495 1.00 10.63 H new ATOM 444 N LEU A 25 -11.015 -0.850 -9.600 1.00 8.76 N ATOM 445 CA LEU A 25 -9.659 -0.743 -10.135 1.00 9.72 C ATOM 446 C LEU A 25 -9.614 0.201 -11.341 1.00 10.28 C ATOM 447 O LEU A 25 -8.573 0.228 -12.033 1.00 10.67 O ATOM 448 CB LEU A 25 -9.122 -2.129 -10.521 1.00 10.09 C ATOM 449 CG LEU A 25 -8.963 -3.124 -9.363 1.00 10.22 C ATOM 450 CD1 LEU A 25 -8.020 -2.571 -8.303 1.00 10.59 C ATOM 451 CD2 LEU A 25 -10.315 -3.468 -8.751 1.00 10.43 C ATOM 452 OXT LEU A 25 -10.614 0.918 -11.573 1.00 10.54 O ATOM 0 H LEU A 25 -11.097 -0.607 -8.613 1.00 8.76 H new ATOM 0 HA LEU A 25 -9.022 -0.326 -9.355 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -9.792 -2.565 -11.262 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -8.153 -2.002 -11.003 1.00 10.09 H new ATOM 0 HG LEU A 25 -8.529 -4.040 -9.764 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -7.922 -3.292 -7.492 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -7.041 -2.388 -8.746 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -8.421 -1.636 -7.911 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -10.175 -4.175 -7.933 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -10.784 -2.560 -8.370 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -10.955 -3.916 -9.511 1.00 10.43 H new TER 464 LEU A 25