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= -1.9! X(o=-1.9!,f=-1.7) USER MOD Single : A 1 HIS N :NH3+ -175:sc= 1.11 (180deg=0.885) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= -0.0117 (180deg=-0.14) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0055) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 163:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 18.273 -9.052 -1.768 1.00 8.18 N ATOM 2 CA HIS A 1 17.267 -9.092 -2.861 1.00 7.79 C ATOM 3 C HIS A 1 15.993 -8.395 -2.412 1.00 6.88 C ATOM 4 O HIS A 1 15.476 -8.696 -1.340 1.00 6.75 O ATOM 5 CB HIS A 1 16.971 -10.554 -3.229 1.00 8.46 C ATOM 6 CG HIS A 1 15.937 -11.216 -2.359 1.00 9.04 C ATOM 7 ND1 HIS A 1 16.093 -11.416 -1.002 1.00 9.43 N ATOM 8 CD2 HIS A 1 14.717 -11.719 -2.670 1.00 9.56 C ATOM 9 CE1 HIS A 1 15.016 -12.010 -0.521 1.00 10.13 C ATOM 10 NE2 HIS A 1 14.165 -12.205 -1.511 1.00 10.21 N ATOM 0 H1 HIS A 1 19.170 -9.454 -2.107 1.00 8.18 H new ATOM 0 H2 HIS A 1 18.425 -8.067 -1.472 1.00 8.18 H new ATOM 0 H3 HIS A 1 17.929 -9.608 -0.959 1.00 8.18 H new ATOM 0 HA HIS A 1 17.659 -8.576 -3.737 1.00 7.79 H new ATOM 0 HB2 HIS A 1 16.636 -10.595 -4.266 1.00 8.46 H new ATOM 0 HB3 HIS A 1 17.897 -11.125 -3.171 1.00 8.46 H new ATOM 0 HD2 HIS A 1 14.263 -11.734 -3.650 1.00 9.56 H new ATOM 0 HE1 HIS A 1 14.858 -12.290 0.510 1.00 10.13 H new ATOM 0 HE2 HIS A 1 13.248 -12.644 -1.428 1.00 10.21 H new ATOM 21 N VAL A 2 15.503 -7.460 -3.225 1.00 6.57 N ATOM 22 CA VAL A 2 14.294 -6.711 -2.889 1.00 6.00 C ATOM 23 C VAL A 2 14.305 -6.327 -1.411 1.00 5.36 C ATOM 24 O VAL A 2 13.287 -6.385 -0.725 1.00 5.72 O ATOM 25 CB VAL A 2 13.002 -7.494 -3.228 1.00 6.61 C ATOM 26 CG1 VAL A 2 12.891 -7.708 -4.731 1.00 6.96 C ATOM 27 CG2 VAL A 2 12.953 -8.827 -2.493 1.00 7.14 C ATOM 0 H VAL A 2 15.923 -7.204 -4.118 1.00 6.57 H new ATOM 0 HA VAL A 2 14.294 -5.808 -3.500 1.00 6.00 H new ATOM 0 HB VAL A 2 12.152 -6.899 -2.895 1.00 6.61 H new ATOM 0 HG11 VAL A 2 11.978 -8.260 -4.953 1.00 6.96 H new ATOM 0 HG12 VAL A 2 12.863 -6.742 -5.235 1.00 6.96 H new ATOM 0 HG13 VAL A 2 13.753 -8.276 -5.082 1.00 6.96 H new ATOM 0 HG21 VAL A 2 12.034 -9.352 -2.753 1.00 7.14 H new ATOM 0 HG22 VAL A 2 13.811 -9.434 -2.782 1.00 7.14 H new ATOM 0 HG23 VAL A 2 12.979 -8.651 -1.418 1.00 7.14 H new ATOM 37 N ASP A 3 15.487 -5.947 -0.938 1.00 4.80 N ATOM 38 CA ASP A 3 15.680 -5.558 0.450 1.00 4.57 C ATOM 39 C ASP A 3 14.695 -4.474 0.863 1.00 3.91 C ATOM 40 O ASP A 3 14.333 -3.606 0.066 1.00 4.19 O ATOM 41 CB ASP A 3 17.115 -5.074 0.670 1.00 4.92 C ATOM 42 CG ASP A 3 18.138 -6.179 0.478 1.00 5.34 C ATOM 43 OD1 ASP A 3 18.880 -6.472 1.437 1.00 5.78 O ATOM 44 OD2 ASP A 3 18.196 -6.761 -0.633 1.00 5.56 O ATOM 0 H ASP A 3 16.334 -5.901 -1.505 1.00 4.80 H new ATOM 0 HA ASP A 3 15.498 -6.435 1.071 1.00 4.57 H new ATOM 0 HB2 ASP A 3 17.330 -4.260 -0.022 1.00 4.92 H new ATOM 0 HB3 ASP A 3 17.208 -4.669 1.678 1.00 4.92 H new ATOM 49 N LYS A 4 14.265 -4.536 2.118 1.00 3.50 N ATOM 50 CA LYS A 4 13.318 -3.570 2.659 1.00 3.23 C ATOM 51 C LYS A 4 11.979 -3.677 1.935 1.00 2.56 C ATOM 52 O LYS A 4 11.694 -4.679 1.283 1.00 2.97 O ATOM 53 CB LYS A 4 13.872 -2.147 2.519 1.00 3.82 C ATOM 54 CG LYS A 4 15.297 -1.992 3.029 1.00 4.30 C ATOM 55 CD LYS A 4 15.845 -0.603 2.739 1.00 4.96 C ATOM 56 CE LYS A 4 17.289 -0.468 3.197 1.00 5.64 C ATOM 57 NZ LYS A 4 17.848 0.878 2.889 1.00 6.36 N ATOM 0 H LYS A 4 14.560 -5.251 2.783 1.00 3.50 H new ATOM 0 HA LYS A 4 13.167 -3.790 3.716 1.00 3.23 H new ATOM 0 HB2 LYS A 4 13.837 -1.855 1.469 1.00 3.82 H new ATOM 0 HB3 LYS A 4 13.224 -1.459 3.063 1.00 3.82 H new ATOM 0 HG2 LYS A 4 15.322 -2.177 4.103 1.00 4.30 H new ATOM 0 HG3 LYS A 4 15.936 -2.741 2.561 1.00 4.30 H new ATOM 0 HD2 LYS A 4 15.781 -0.401 1.670 1.00 4.96 H new ATOM 0 HD3 LYS A 4 15.231 0.144 3.242 1.00 4.96 H new ATOM 0 HE2 LYS A 4 17.347 -0.648 4.270 1.00 5.64 H new ATOM 0 HE3 LYS A 4 17.896 -1.232 2.712 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 18.834 0.928 3.217 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 17.816 1.040 1.862 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 17.285 1.607 3.372 1.00 6.36 H new ATOM 71 N LYS A 5 11.170 -2.629 2.039 1.00 2.10 N ATOM 72 CA LYS A 5 9.873 -2.597 1.379 1.00 1.83 C ATOM 73 C LYS A 5 9.999 -1.895 0.033 1.00 1.47 C ATOM 74 O LYS A 5 9.133 -1.109 -0.361 1.00 1.71 O ATOM 75 CB LYS A 5 8.839 -1.892 2.266 1.00 2.52 C ATOM 76 CG LYS A 5 8.323 -2.748 3.419 1.00 3.17 C ATOM 77 CD LYS A 5 9.446 -3.265 4.313 1.00 3.80 C ATOM 78 CE LYS A 5 10.193 -2.134 5.007 1.00 4.60 C ATOM 79 NZ LYS A 5 9.308 -1.363 5.926 1.00 5.23 N ATOM 0 H LYS A 5 11.391 -1.790 2.575 1.00 2.10 H new ATOM 0 HA LYS A 5 9.532 -3.619 1.211 1.00 1.83 H new ATOM 0 HB2 LYS A 5 9.283 -0.983 2.672 1.00 2.52 H new ATOM 0 HB3 LYS A 5 7.995 -1.585 1.649 1.00 2.52 H new ATOM 0 HG2 LYS A 5 7.627 -2.162 4.019 1.00 3.17 H new ATOM 0 HG3 LYS A 5 7.764 -3.594 3.018 1.00 3.17 H new ATOM 0 HD2 LYS A 5 9.031 -3.938 5.063 1.00 3.80 H new ATOM 0 HD3 LYS A 5 10.146 -3.848 3.714 1.00 3.80 H new ATOM 0 HE2 LYS A 5 11.031 -2.545 5.570 1.00 4.60 H new ATOM 0 HE3 LYS A 5 10.611 -1.462 4.258 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 9.884 -0.717 6.502 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 8.624 -0.813 5.369 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 8.798 -2.021 6.549 1.00 5.23 H new ATOM 93 N VAL A 6 11.091 -2.182 -0.666 1.00 1.55 N ATOM 94 CA VAL A 6 11.344 -1.580 -1.966 1.00 1.78 C ATOM 95 C VAL A 6 10.129 -1.732 -2.871 1.00 1.59 C ATOM 96 O VAL A 6 9.761 -2.838 -3.260 1.00 2.17 O ATOM 97 CB VAL A 6 12.586 -2.204 -2.640 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.417 -3.707 -2.811 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.867 -1.531 -3.978 1.00 3.03 C ATOM 0 H VAL A 6 11.815 -2.829 -0.352 1.00 1.55 H new ATOM 0 HA VAL A 6 11.538 -0.519 -1.808 1.00 1.78 H new ATOM 0 HB VAL A 6 13.444 -2.037 -1.989 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.305 -4.121 -3.288 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.280 -4.171 -1.834 1.00 3.26 H new ATOM 0 HG13 VAL A 6 11.545 -3.907 -3.433 1.00 3.26 H new ATOM 0 HG21 VAL A 6 13.746 -1.985 -4.436 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.008 -1.658 -4.637 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.049 -0.468 -3.820 1.00 3.03 H new ATOM 109 N ALA A 7 9.501 -0.603 -3.183 1.00 1.19 N ATOM 110 CA ALA A 7 8.306 -0.581 -4.022 1.00 1.43 C ATOM 111 C ALA A 7 7.091 -1.059 -3.233 1.00 1.25 C ATOM 112 O ALA A 7 6.034 -0.421 -3.256 1.00 1.76 O ATOM 113 CB ALA A 7 8.505 -1.422 -5.275 1.00 1.84 C ATOM 0 H ALA A 7 9.803 0.318 -2.864 1.00 1.19 H new ATOM 0 HA ALA A 7 8.128 0.448 -4.336 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.601 -1.389 -5.883 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.343 -1.027 -5.849 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.714 -2.453 -4.991 1.00 1.84 H new ATOM 119 N ASP A 8 7.249 -2.174 -2.527 1.00 0.98 N ATOM 120 CA ASP A 8 6.167 -2.729 -1.720 1.00 1.22 C ATOM 121 C ASP A 8 5.556 -1.646 -0.842 1.00 1.07 C ATOM 122 O ASP A 8 4.342 -1.580 -0.669 1.00 1.30 O ATOM 123 CB ASP A 8 6.678 -3.880 -0.844 1.00 1.48 C ATOM 124 CG ASP A 8 7.095 -5.104 -1.642 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.492 -6.108 -1.016 1.00 2.64 O ATOM 126 OD2 ASP A 8 7.023 -5.062 -2.888 1.00 2.85 O ATOM 0 H ASP A 8 8.116 -2.711 -2.497 1.00 0.98 H new ATOM 0 HA ASP A 8 5.404 -3.116 -2.395 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.528 -3.531 -0.257 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.898 -4.164 -0.138 1.00 1.48 H new ATOM 131 N LYS A 9 6.410 -0.792 -0.297 1.00 0.92 N ATOM 132 CA LYS A 9 5.963 0.299 0.559 1.00 1.12 C ATOM 133 C LYS A 9 4.883 1.115 -0.144 1.00 1.02 C ATOM 134 O LYS A 9 3.816 1.380 0.417 1.00 1.60 O ATOM 135 CB LYS A 9 7.152 1.197 0.916 1.00 1.40 C ATOM 136 CG LYS A 9 6.808 2.335 1.867 1.00 2.18 C ATOM 137 CD LYS A 9 8.020 3.213 2.154 1.00 2.82 C ATOM 138 CE LYS A 9 8.469 3.978 0.916 1.00 3.48 C ATOM 139 NZ LYS A 9 9.736 4.724 1.151 1.00 4.01 N ATOM 0 H LYS A 9 7.420 -0.833 -0.433 1.00 0.92 H new ATOM 0 HA LYS A 9 5.543 -0.119 1.474 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.933 0.585 1.367 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.565 1.617 -0.001 1.00 1.40 H new ATOM 0 HG2 LYS A 9 6.012 2.942 1.436 1.00 2.18 H new ATOM 0 HG3 LYS A 9 6.425 1.925 2.802 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.778 3.918 2.949 1.00 2.82 H new ATOM 0 HD3 LYS A 9 8.840 2.593 2.516 1.00 2.82 H new ATOM 0 HE2 LYS A 9 8.606 3.281 0.089 1.00 3.48 H new ATOM 0 HE3 LYS A 9 7.687 4.676 0.618 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 10.006 5.231 0.284 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.598 5.407 1.923 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 10.489 4.056 1.411 1.00 4.01 H new ATOM 153 N VAL A 10 5.170 1.496 -1.383 1.00 0.73 N ATOM 154 CA VAL A 10 4.237 2.271 -2.184 1.00 0.90 C ATOM 155 C VAL A 10 3.020 1.434 -2.542 1.00 0.94 C ATOM 156 O VAL A 10 1.878 1.885 -2.429 1.00 1.11 O ATOM 157 CB VAL A 10 4.899 2.781 -3.480 1.00 1.22 C ATOM 158 CG1 VAL A 10 3.930 3.641 -4.279 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.175 3.550 -3.163 1.00 1.71 C ATOM 0 H VAL A 10 6.048 1.278 -1.855 1.00 0.73 H new ATOM 0 HA VAL A 10 3.929 3.129 -1.586 1.00 0.90 H new ATOM 0 HB VAL A 10 5.165 1.919 -4.091 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.418 3.990 -5.189 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.052 3.051 -4.542 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.625 4.499 -3.679 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.628 3.902 -4.090 1.00 1.71 H new ATOM 0 HG22 VAL A 10 5.937 4.404 -2.529 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.875 2.895 -2.643 1.00 1.71 H new ATOM 169 N LEU A 11 3.278 0.207 -2.972 1.00 1.01 N ATOM 170 CA LEU A 11 2.218 -0.712 -3.351 1.00 1.36 C ATOM 171 C LEU A 11 1.207 -0.869 -2.224 1.00 1.43 C ATOM 172 O LEU A 11 0.002 -0.777 -2.446 1.00 1.92 O ATOM 173 CB LEU A 11 2.806 -2.078 -3.714 1.00 1.65 C ATOM 174 CG LEU A 11 1.778 -3.184 -3.976 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.874 -2.816 -5.145 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.479 -4.511 -4.234 1.00 2.62 C ATOM 0 H LEU A 11 4.219 -0.175 -3.067 1.00 1.01 H new ATOM 0 HA LEU A 11 1.707 -0.299 -4.220 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.427 -1.964 -4.603 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.463 -2.399 -2.906 1.00 1.65 H new ATOM 0 HG LEU A 11 1.155 -3.291 -3.088 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.152 -3.616 -5.313 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.344 -1.891 -4.918 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.477 -2.678 -6.042 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.735 -5.286 -4.418 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.128 -4.417 -5.105 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.077 -4.782 -3.364 1.00 2.62 H new ATOM 188 N LEU A 12 1.706 -1.112 -1.020 1.00 1.31 N ATOM 189 CA LEU A 12 0.844 -1.297 0.140 1.00 1.58 C ATOM 190 C LEU A 12 0.097 -0.019 0.506 1.00 1.48 C ATOM 191 O LEU A 12 -1.131 0.001 0.513 1.00 1.77 O ATOM 192 CB LEU A 12 1.654 -1.796 1.341 1.00 1.75 C ATOM 193 CG LEU A 12 1.895 -3.311 1.386 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.683 -3.784 0.171 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.616 -3.696 2.671 1.00 2.77 C ATOM 0 H LEU A 12 2.704 -1.186 -0.821 1.00 1.31 H new ATOM 0 HA LEU A 12 0.102 -2.049 -0.128 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.620 -1.291 1.342 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.138 -1.499 2.254 1.00 1.75 H new ATOM 0 HG LEU A 12 0.924 -3.805 1.366 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.837 -4.861 0.234 1.00 2.77 H new ATOM 0 HD12 LEU A 12 2.128 -3.549 -0.737 1.00 2.77 H new ATOM 0 HD13 LEU A 12 3.649 -3.281 0.146 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.779 -4.774 2.688 1.00 2.77 H new ATOM 0 HD22 LEU A 12 3.576 -3.183 2.717 1.00 2.77 H new ATOM 0 HD23 LEU A 12 2.009 -3.408 3.529 1.00 2.77 H new ATOM 207 N LEU A 13 0.830 1.046 0.817 1.00 1.19 N ATOM 208 CA LEU A 13 0.197 2.306 1.197 1.00 1.27 C ATOM 209 C LEU A 13 -0.855 2.713 0.171 1.00 1.16 C ATOM 210 O LEU A 13 -1.951 3.143 0.527 1.00 1.51 O ATOM 211 CB LEU A 13 1.245 3.415 1.385 1.00 1.35 C ATOM 212 CG LEU A 13 2.043 3.814 0.137 1.00 1.75 C ATOM 213 CD1 LEU A 13 1.213 4.693 -0.791 1.00 2.27 C ATOM 214 CD2 LEU A 13 3.331 4.521 0.534 1.00 2.26 C ATOM 0 H LEU A 13 1.850 1.064 0.814 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.305 2.158 2.153 1.00 1.27 H new ATOM 0 HB2 LEU A 13 0.740 4.302 1.766 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.949 3.094 2.153 1.00 1.35 H new ATOM 0 HG LEU A 13 2.298 2.904 -0.405 1.00 1.75 H new ATOM 0 HD11 LEU A 13 1.806 4.959 -1.666 1.00 2.27 H new ATOM 0 HD12 LEU A 13 0.323 4.149 -1.107 1.00 2.27 H new ATOM 0 HD13 LEU A 13 0.916 5.600 -0.264 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.886 4.797 -0.363 1.00 2.26 H new ATOM 0 HD22 LEU A 13 3.092 5.419 1.104 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.939 3.854 1.145 1.00 2.26 H new ATOM 226 N LYS A 14 -0.521 2.566 -1.104 1.00 1.02 N ATOM 227 CA LYS A 14 -1.447 2.910 -2.174 1.00 1.30 C ATOM 228 C LYS A 14 -2.585 1.891 -2.245 1.00 1.38 C ATOM 229 O LYS A 14 -3.757 2.247 -2.406 1.00 1.81 O ATOM 230 CB LYS A 14 -0.692 2.982 -3.505 1.00 1.67 C ATOM 231 CG LYS A 14 -1.574 3.255 -4.710 1.00 2.27 C ATOM 232 CD LYS A 14 -0.753 3.699 -5.916 1.00 2.79 C ATOM 233 CE LYS A 14 0.327 2.688 -6.282 1.00 3.38 C ATOM 234 NZ LYS A 14 -0.244 1.383 -6.709 1.00 3.82 N ATOM 0 H LYS A 14 0.381 2.212 -1.422 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.886 3.886 -1.968 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.064 3.764 -3.438 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.164 2.041 -3.661 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -2.135 2.355 -4.962 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -2.303 4.026 -4.461 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -1.415 3.846 -6.770 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.289 4.662 -5.703 1.00 2.79 H new ATOM 0 HE2 LYS A 14 0.943 3.093 -7.085 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.982 2.533 -5.425 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 0.526 0.739 -6.980 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.783 0.966 -5.923 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -0.875 1.530 -7.523 1.00 3.82 H new ATOM 248 N GLN A 15 -2.225 0.620 -2.111 1.00 1.34 N ATOM 249 CA GLN A 15 -3.193 -0.467 -2.147 1.00 1.58 C ATOM 250 C GLN A 15 -4.260 -0.272 -1.082 1.00 1.07 C ATOM 251 O GLN A 15 -5.445 -0.469 -1.339 1.00 1.07 O ATOM 252 CB GLN A 15 -2.489 -1.810 -1.939 1.00 2.44 C ATOM 253 CG GLN A 15 -3.439 -2.984 -1.752 1.00 3.03 C ATOM 254 CD GLN A 15 -2.705 -4.275 -1.446 1.00 3.39 C ATOM 255 OE1 GLN A 15 -1.917 -4.345 -0.506 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.963 -5.310 -2.231 1.00 3.48 N ATOM 0 H GLN A 15 -1.261 0.316 -1.975 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.673 -0.464 -3.125 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.847 -2.009 -2.797 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.841 -1.738 -1.066 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -4.132 -2.762 -0.941 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -4.036 -3.113 -2.655 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -3.624 -5.213 -3.002 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -2.501 -6.204 -2.065 1.00 3.48 H new ATOM 265 N LEU A 16 -3.829 0.116 0.113 1.00 1.29 N ATOM 266 CA LEU A 16 -4.739 0.338 1.231 1.00 1.69 C ATOM 267 C LEU A 16 -5.971 1.126 0.796 1.00 1.44 C ATOM 268 O LEU A 16 -7.044 0.979 1.375 1.00 1.64 O ATOM 269 CB LEU A 16 -4.023 1.072 2.368 1.00 2.52 C ATOM 270 CG LEU A 16 -2.943 0.262 3.093 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.156 1.151 4.047 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.566 -0.907 3.847 1.00 3.88 C ATOM 0 H LEU A 16 -2.847 0.284 0.333 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.068 -0.638 1.588 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.566 1.976 1.964 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.767 1.390 3.098 1.00 2.52 H new ATOM 0 HG LEU A 16 -2.255 -0.136 2.347 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -1.394 0.558 4.552 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -1.678 1.954 3.485 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.832 1.579 4.787 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.784 -1.470 4.355 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -4.277 -0.529 4.582 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -4.084 -1.559 3.144 1.00 3.88 H new ATOM 284 N ARG A 17 -5.815 1.972 -0.217 1.00 1.58 N ATOM 285 CA ARG A 17 -6.928 2.780 -0.705 1.00 2.19 C ATOM 286 C ARG A 17 -7.483 2.226 -2.020 1.00 1.89 C ATOM 287 O ARG A 17 -8.689 1.994 -2.147 1.00 2.35 O ATOM 288 CB ARG A 17 -6.482 4.235 -0.872 1.00 2.89 C ATOM 289 CG ARG A 17 -5.758 4.792 0.351 1.00 3.35 C ATOM 290 CD ARG A 17 -6.522 4.510 1.640 1.00 4.06 C ATOM 291 NE ARG A 17 -5.817 5.002 2.829 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.211 4.755 4.082 1.00 5.51 C ATOM 293 NH1 ARG A 17 -7.265 3.985 4.308 1.00 5.81 N ATOM 294 NH2 ARG A 17 -5.545 5.267 5.107 1.00 6.32 N ATOM 0 H ARG A 17 -4.936 2.116 -0.713 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.731 2.739 0.031 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.825 4.309 -1.739 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -7.355 4.853 -1.081 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -4.763 4.353 0.415 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -5.625 5.868 0.236 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -7.505 4.977 1.585 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.684 3.436 1.735 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.978 5.565 2.691 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -7.778 3.579 3.525 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -7.564 3.798 5.265 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.727 5.853 4.942 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -5.851 5.075 6.061 1.00 6.32 H new ATOM 308 N ILE A 18 -6.605 2.005 -2.992 1.00 1.49 N ATOM 309 CA ILE A 18 -7.021 1.474 -4.287 1.00 1.87 C ATOM 310 C ILE A 18 -7.816 0.182 -4.118 1.00 1.67 C ATOM 311 O ILE A 18 -8.697 -0.124 -4.920 1.00 2.25 O ATOM 312 CB ILE A 18 -5.815 1.222 -5.218 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.134 2.550 -5.565 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.254 0.493 -6.483 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.027 2.419 -6.588 1.00 3.38 C ATOM 0 H ILE A 18 -5.604 2.184 -2.910 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.658 2.229 -4.748 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.097 0.588 -4.697 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.884 3.245 -5.942 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.725 2.987 -4.654 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -5.389 0.325 -7.125 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -6.698 -0.466 -6.215 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -6.989 1.097 -7.015 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.593 3.400 -6.782 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -3.256 1.750 -6.206 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -4.434 2.012 -7.514 1.00 3.38 H new ATOM 327 N MET A 19 -7.501 -0.565 -3.065 1.00 1.23 N ATOM 328 CA MET A 19 -8.183 -1.826 -2.777 1.00 1.79 C ATOM 329 C MET A 19 -9.695 -1.691 -2.966 1.00 2.13 C ATOM 330 O MET A 19 -10.372 -2.648 -3.342 1.00 2.78 O ATOM 331 CB MET A 19 -7.867 -2.284 -1.350 1.00 2.11 C ATOM 332 CG MET A 19 -8.500 -3.616 -0.980 1.00 2.73 C ATOM 333 SD MET A 19 -8.011 -4.183 0.661 1.00 3.57 S ATOM 334 CE MET A 19 -8.731 -5.822 0.684 1.00 4.32 C ATOM 0 H MET A 19 -6.774 -0.319 -2.393 1.00 1.23 H new ATOM 0 HA MET A 19 -7.820 -2.576 -3.480 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.786 -2.361 -1.234 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.209 -1.522 -0.649 1.00 2.11 H new ATOM 0 HG2 MET A 19 -9.585 -3.522 -1.020 1.00 2.73 H new ATOM 0 HG3 MET A 19 -8.218 -4.366 -1.719 1.00 2.73 H new ATOM 0 HE1 MET A 19 -8.513 -6.302 1.638 1.00 4.32 H new ATOM 0 HE2 MET A 19 -9.811 -5.747 0.553 1.00 4.32 H new ATOM 0 HE3 MET A 19 -8.308 -6.417 -0.126 1.00 4.32 H new ATOM 344 N ARG A 20 -10.216 -0.497 -2.702 1.00 2.15 N ATOM 345 CA ARG A 20 -11.642 -0.235 -2.847 1.00 2.94 C ATOM 346 C ARG A 20 -11.924 1.263 -2.727 1.00 3.25 C ATOM 347 O ARG A 20 -12.922 1.671 -2.139 1.00 3.90 O ATOM 348 CB ARG A 20 -12.432 -1.028 -1.792 1.00 3.50 C ATOM 349 CG ARG A 20 -13.949 -0.899 -1.897 1.00 4.14 C ATOM 350 CD ARG A 20 -14.464 -1.299 -3.271 1.00 5.00 C ATOM 351 NE ARG A 20 -15.902 -1.072 -3.400 1.00 5.53 N ATOM 352 CZ ARG A 20 -16.612 -1.401 -4.473 1.00 6.35 C ATOM 353 NH1 ARG A 20 -16.024 -1.992 -5.502 1.00 6.73 N ATOM 354 NH2 ARG A 20 -17.906 -1.137 -4.514 1.00 7.07 N ATOM 0 H ARG A 20 -9.670 0.305 -2.386 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.963 -0.561 -3.836 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -12.165 -2.081 -1.874 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -12.121 -0.697 -0.801 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -14.419 -1.525 -1.138 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -14.240 0.130 -1.687 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -13.936 -0.730 -4.037 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -14.245 -2.352 -3.449 1.00 5.00 H new ATOM 0 HE ARG A 20 -16.390 -0.634 -2.618 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -15.025 -2.195 -5.471 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -16.570 -2.244 -6.326 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -18.359 -0.681 -3.722 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -18.452 -1.389 -5.338 1.00 7.07 H new ATOM 368 N LEU A 21 -11.027 2.078 -3.292 1.00 3.12 N ATOM 369 CA LEU A 21 -11.167 3.540 -3.254 1.00 3.84 C ATOM 370 C LEU A 21 -11.839 3.989 -1.958 1.00 4.24 C ATOM 371 O LEU A 21 -12.644 4.918 -1.935 1.00 5.01 O ATOM 372 CB LEU A 21 -11.941 4.045 -4.480 1.00 4.12 C ATOM 373 CG LEU A 21 -13.082 3.143 -4.962 1.00 4.38 C ATOM 374 CD1 LEU A 21 -14.026 3.918 -5.868 1.00 5.02 C ATOM 375 CD2 LEU A 21 -12.527 1.925 -5.697 1.00 4.86 C ATOM 0 H LEU A 21 -10.195 1.751 -3.782 1.00 3.12 H new ATOM 0 HA LEU A 21 -10.169 3.978 -3.282 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -12.352 5.027 -4.248 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.237 4.180 -5.301 1.00 4.12 H new ATOM 0 HG LEU A 21 -13.639 2.799 -4.090 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -14.830 3.262 -6.201 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -14.448 4.760 -5.319 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.477 4.288 -6.734 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.351 1.296 -6.032 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -11.947 2.254 -6.560 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.886 1.355 -5.025 1.00 4.86 H new ATOM 387 N LEU A 22 -11.480 3.296 -0.888 1.00 4.08 N ATOM 388 CA LEU A 22 -11.999 3.545 0.451 1.00 4.88 C ATOM 389 C LEU A 22 -11.422 2.480 1.366 1.00 5.28 C ATOM 390 O LEU A 22 -10.696 2.776 2.312 1.00 6.01 O ATOM 391 CB LEU A 22 -13.537 3.493 0.460 1.00 5.46 C ATOM 392 CG LEU A 22 -14.211 3.749 1.815 1.00 6.32 C ATOM 393 CD1 LEU A 22 -13.966 2.596 2.778 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.719 5.059 2.416 1.00 7.00 C ATOM 0 H LEU A 22 -10.807 2.530 -0.925 1.00 4.08 H new ATOM 0 HA LEU A 22 -11.710 4.539 0.791 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -13.910 4.228 -0.253 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -13.850 2.513 0.100 1.00 5.46 H new ATOM 0 HG LEU A 22 -15.285 3.824 1.647 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -14.455 2.806 3.729 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -14.372 1.677 2.356 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -12.894 2.478 2.940 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -14.207 5.225 3.376 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -12.640 5.010 2.561 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -13.957 5.881 1.741 1.00 7.00 H new ATOM 406 N THR A 23 -11.713 1.230 1.016 1.00 5.18 N ATOM 407 CA THR A 23 -11.200 0.074 1.736 1.00 5.93 C ATOM 408 C THR A 23 -11.606 0.062 3.209 1.00 6.53 C ATOM 409 O THR A 23 -11.692 1.102 3.859 1.00 6.88 O ATOM 410 CB THR A 23 -9.664 0.026 1.633 1.00 6.18 C ATOM 411 OG1 THR A 23 -9.266 0.219 0.267 1.00 6.08 O ATOM 412 CG2 THR A 23 -9.120 -1.301 2.141 1.00 6.65 C ATOM 0 H THR A 23 -12.311 0.993 0.225 1.00 5.18 H new ATOM 0 HA THR A 23 -11.641 -0.806 1.267 1.00 5.93 H new ATOM 0 HB THR A 23 -9.255 0.823 2.254 1.00 6.18 H new ATOM 0 HG1 THR A 23 -8.317 0.461 0.234 1.00 6.08 H new ATOM 0 HG21 THR A 23 -8.033 -1.305 2.056 1.00 6.65 H new ATOM 0 HG22 THR A 23 -9.403 -1.434 3.185 1.00 6.65 H new ATOM 0 HG23 THR A 23 -9.534 -2.115 1.546 1.00 6.65 H new ATOM 420 N ARG A 24 -11.830 -1.134 3.739 1.00 6.98 N ATOM 421 CA ARG A 24 -12.188 -1.289 5.142 1.00 7.85 C ATOM 422 C ARG A 24 -10.935 -1.114 5.993 1.00 8.62 C ATOM 423 O ARG A 24 -10.601 -1.968 6.813 1.00 9.31 O ATOM 424 CB ARG A 24 -12.808 -2.666 5.392 1.00 8.36 C ATOM 425 CG ARG A 24 -14.062 -2.936 4.575 1.00 8.60 C ATOM 426 CD ARG A 24 -14.675 -4.282 4.933 1.00 9.15 C ATOM 427 NE ARG A 24 -13.755 -5.391 4.676 1.00 9.58 N ATOM 428 CZ ARG A 24 -13.402 -5.798 3.461 1.00 10.04 C ATOM 429 NH1 ARG A 24 -13.952 -5.248 2.385 1.00 10.14 N ATOM 430 NH2 ARG A 24 -12.514 -6.769 3.319 1.00 10.63 N ATOM 0 H ARG A 24 -11.770 -2.009 3.219 1.00 6.98 H new ATOM 0 HA ARG A 24 -12.926 -0.533 5.412 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -12.067 -3.433 5.166 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -13.050 -2.758 6.451 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -14.790 -2.144 4.750 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -13.818 -2.916 3.513 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -14.958 -4.283 5.986 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -15.589 -4.429 4.357 1.00 9.15 H new ATOM 0 HE ARG A 24 -13.361 -5.882 5.479 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -14.648 -4.510 2.489 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -13.678 -5.563 1.454 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -12.100 -7.206 4.142 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -12.244 -7.081 2.386 1.00 10.63 H new ATOM 444 N LEU A 25 -10.235 -0.013 5.769 1.00 8.76 N ATOM 445 CA LEU A 25 -9.005 0.275 6.482 1.00 9.72 C ATOM 446 C LEU A 25 -8.783 1.781 6.548 1.00 10.28 C ATOM 447 O LEU A 25 -8.993 2.456 5.519 1.00 10.67 O ATOM 448 CB LEU A 25 -7.832 -0.419 5.772 1.00 10.09 C ATOM 449 CG LEU A 25 -6.442 -0.192 6.381 1.00 10.22 C ATOM 450 CD1 LEU A 25 -5.964 1.234 6.141 1.00 10.59 C ATOM 451 CD2 LEU A 25 -6.453 -0.514 7.869 1.00 10.43 C ATOM 452 OXT LEU A 25 -8.414 2.281 7.628 1.00 10.54 O ATOM 0 H LEU A 25 -10.503 0.701 5.092 1.00 8.76 H new ATOM 0 HA LEU A 25 -9.073 -0.104 7.502 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -8.028 -1.491 5.755 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -7.811 -0.082 4.736 1.00 10.09 H new ATOM 0 HG LEU A 25 -5.742 -0.866 5.887 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -4.977 1.366 6.583 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -5.910 1.424 5.069 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -6.663 1.934 6.599 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -5.459 -0.347 8.285 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -7.171 0.131 8.376 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -6.737 -1.556 8.014 1.00 10.43 H new TER 464 LEU A 25