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 X(o=0,f=-0.029) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= -0.0184 (180deg=-0.194) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= -0.0248 (180deg=-0.207) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -0.0334 (180deg=-0.275) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.769 K(o=-0.77,f=-0.13) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -93:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 22.999 0.460 -2.371 1.00 8.18 N ATOM 2 CA HIS A 1 21.882 -0.326 -2.956 1.00 7.79 C ATOM 3 C HIS A 1 20.978 -0.882 -1.864 1.00 6.88 C ATOM 4 O HIS A 1 20.782 -2.088 -1.762 1.00 6.75 O ATOM 5 CB HIS A 1 22.458 -1.468 -3.802 1.00 8.46 C ATOM 6 CG HIS A 1 23.098 -1.014 -5.078 1.00 9.04 C ATOM 7 ND1 HIS A 1 22.420 -0.315 -6.055 1.00 9.43 N ATOM 8 CD2 HIS A 1 24.361 -1.172 -5.541 1.00 9.56 C ATOM 9 CE1 HIS A 1 23.238 -0.063 -7.061 1.00 10.13 C ATOM 10 NE2 HIS A 1 24.421 -0.571 -6.775 1.00 10.21 N ATOM 0 H1 HIS A 1 23.601 0.829 -3.135 1.00 8.18 H new ATOM 0 H2 HIS A 1 22.614 1.254 -1.820 1.00 8.18 H new ATOM 0 H3 HIS A 1 23.565 -0.151 -1.748 1.00 8.18 H new ATOM 0 HA HIS A 1 21.280 0.329 -3.586 1.00 7.79 H new ATOM 0 HB2 HIS A 1 23.195 -2.010 -3.210 1.00 8.46 H new ATOM 0 HB3 HIS A 1 21.659 -2.171 -4.038 1.00 8.46 H new ATOM 0 HD2 HIS A 1 25.170 -1.677 -5.034 1.00 9.56 H new ATOM 0 HE1 HIS A 1 22.981 0.469 -7.965 1.00 10.13 H new ATOM 0 HE2 HIS A 1 25.246 -0.525 -7.373 1.00 10.21 H new ATOM 21 N VAL A 2 20.432 0.009 -1.044 1.00 6.57 N ATOM 22 CA VAL A 2 19.546 -0.392 0.044 1.00 6.00 C ATOM 23 C VAL A 2 18.179 -0.822 -0.495 1.00 5.36 C ATOM 24 O VAL A 2 17.146 -0.273 -0.110 1.00 5.72 O ATOM 25 CB VAL A 2 19.376 0.751 1.074 1.00 6.61 C ATOM 26 CG1 VAL A 2 18.747 1.982 0.431 1.00 6.96 C ATOM 27 CG2 VAL A 2 18.560 0.283 2.274 1.00 7.14 C ATOM 0 H VAL A 2 20.587 1.015 -1.112 1.00 6.57 H new ATOM 0 HA VAL A 2 20.006 -1.243 0.546 1.00 6.00 H new ATOM 0 HB VAL A 2 20.367 1.032 1.429 1.00 6.61 H new ATOM 0 HG11 VAL A 2 18.640 2.768 1.178 1.00 6.96 H new ATOM 0 HG12 VAL A 2 19.385 2.336 -0.379 1.00 6.96 H new ATOM 0 HG13 VAL A 2 17.766 1.723 0.033 1.00 6.96 H new ATOM 0 HG21 VAL A 2 18.454 1.103 2.984 1.00 7.14 H new ATOM 0 HG22 VAL A 2 17.573 -0.038 1.940 1.00 7.14 H new ATOM 0 HG23 VAL A 2 19.069 -0.551 2.757 1.00 7.14 H new ATOM 37 N ASP A 3 18.185 -1.805 -1.396 1.00 4.80 N ATOM 38 CA ASP A 3 16.949 -2.303 -1.986 1.00 4.57 C ATOM 39 C ASP A 3 16.106 -3.019 -0.932 1.00 3.91 C ATOM 40 O ASP A 3 16.274 -2.785 0.265 1.00 4.19 O ATOM 41 CB ASP A 3 17.241 -3.241 -3.168 1.00 4.92 C ATOM 42 CG ASP A 3 17.935 -4.530 -2.756 1.00 5.34 C ATOM 43 OD1 ASP A 3 19.115 -4.714 -3.120 1.00 5.78 O ATOM 44 OD2 ASP A 3 17.297 -5.353 -2.068 1.00 5.56 O ATOM 0 H ASP A 3 19.030 -2.268 -1.730 1.00 4.80 H new ATOM 0 HA ASP A 3 16.386 -1.449 -2.363 1.00 4.57 H new ATOM 0 HB2 ASP A 3 16.304 -3.485 -3.669 1.00 4.92 H new ATOM 0 HB3 ASP A 3 17.864 -2.717 -3.893 1.00 4.92 H new ATOM 49 N LYS A 4 15.209 -3.893 -1.382 1.00 3.50 N ATOM 50 CA LYS A 4 14.338 -4.640 -0.480 1.00 3.23 C ATOM 51 C LYS A 4 13.371 -3.699 0.234 1.00 2.56 C ATOM 52 O LYS A 4 13.736 -2.593 0.622 1.00 2.97 O ATOM 53 CB LYS A 4 15.157 -5.441 0.542 1.00 3.82 C ATOM 54 CG LYS A 4 14.305 -6.226 1.531 1.00 4.30 C ATOM 55 CD LYS A 4 13.436 -7.261 0.832 1.00 4.96 C ATOM 56 CE LYS A 4 12.532 -7.992 1.814 1.00 5.64 C ATOM 57 NZ LYS A 4 13.312 -8.687 2.874 1.00 6.36 N ATOM 0 H LYS A 4 15.066 -4.101 -2.370 1.00 3.50 H new ATOM 0 HA LYS A 4 13.761 -5.345 -1.079 1.00 3.23 H new ATOM 0 HB2 LYS A 4 15.809 -6.133 0.009 1.00 3.82 H new ATOM 0 HB3 LYS A 4 15.801 -4.757 1.094 1.00 3.82 H new ATOM 0 HG2 LYS A 4 14.952 -6.723 2.254 1.00 4.30 H new ATOM 0 HG3 LYS A 4 13.671 -5.538 2.091 1.00 4.30 H new ATOM 0 HD2 LYS A 4 12.827 -6.772 0.072 1.00 4.96 H new ATOM 0 HD3 LYS A 4 14.071 -7.981 0.316 1.00 4.96 H new ATOM 0 HE2 LYS A 4 11.846 -7.281 2.275 1.00 5.64 H new ATOM 0 HE3 LYS A 4 11.923 -8.719 1.276 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 12.680 -9.308 3.419 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 14.063 -9.257 2.435 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 13.739 -7.983 3.509 1.00 6.36 H new ATOM 71 N LYS A 5 12.129 -4.142 0.386 1.00 2.10 N ATOM 72 CA LYS A 5 11.091 -3.342 1.038 1.00 1.83 C ATOM 73 C LYS A 5 11.061 -1.917 0.478 1.00 1.47 C ATOM 74 O LYS A 5 10.585 -0.986 1.129 1.00 1.71 O ATOM 75 CB LYS A 5 11.272 -3.332 2.565 1.00 2.52 C ATOM 76 CG LYS A 5 12.618 -2.807 3.044 1.00 3.17 C ATOM 77 CD LYS A 5 12.704 -2.794 4.563 1.00 3.80 C ATOM 78 CE LYS A 5 14.061 -2.296 5.041 1.00 4.60 C ATOM 79 NZ LYS A 5 14.334 -0.903 4.590 1.00 5.23 N ATOM 0 H LYS A 5 11.811 -5.057 0.065 1.00 2.10 H new ATOM 0 HA LYS A 5 10.129 -3.807 0.821 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.482 -2.724 3.007 1.00 2.52 H new ATOM 0 HB3 LYS A 5 11.140 -4.347 2.939 1.00 2.52 H new ATOM 0 HG2 LYS A 5 13.417 -3.428 2.639 1.00 3.17 H new ATOM 0 HG3 LYS A 5 12.773 -1.798 2.661 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.918 -2.156 4.967 1.00 3.80 H new ATOM 0 HD3 LYS A 5 12.528 -3.799 4.947 1.00 3.80 H new ATOM 0 HE2 LYS A 5 14.100 -2.339 6.129 1.00 4.60 H new ATOM 0 HE3 LYS A 5 14.842 -2.958 4.667 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 15.162 -0.530 5.097 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 14.524 -0.900 3.567 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 13.507 -0.305 4.790 1.00 5.23 H new ATOM 93 N VAL A 6 11.555 -1.771 -0.749 1.00 1.55 N ATOM 94 CA VAL A 6 11.575 -0.484 -1.439 1.00 1.78 C ATOM 95 C VAL A 6 10.556 -0.501 -2.574 1.00 1.59 C ATOM 96 O VAL A 6 10.853 -0.152 -3.715 1.00 2.17 O ATOM 97 CB VAL A 6 12.975 -0.149 -2.000 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.961 1.187 -2.732 1.00 3.26 C ATOM 99 CG2 VAL A 6 14.011 -0.136 -0.882 1.00 3.03 C ATOM 0 H VAL A 6 11.951 -2.539 -1.291 1.00 1.55 H new ATOM 0 HA VAL A 6 11.318 0.288 -0.714 1.00 1.78 H new ATOM 0 HB VAL A 6 13.249 -0.925 -2.715 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.958 1.401 -3.118 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.254 1.141 -3.560 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.662 1.976 -2.043 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.991 0.102 -1.297 1.00 3.03 H new ATOM 0 HG22 VAL A 6 13.738 0.616 -0.142 1.00 3.03 H new ATOM 0 HG23 VAL A 6 14.046 -1.117 -0.407 1.00 3.03 H new ATOM 109 N ALA A 7 9.355 -0.930 -2.235 1.00 1.19 N ATOM 110 CA ALA A 7 8.263 -1.024 -3.190 1.00 1.43 C ATOM 111 C ALA A 7 6.999 -1.450 -2.469 1.00 1.25 C ATOM 112 O ALA A 7 5.913 -0.947 -2.738 1.00 1.76 O ATOM 113 CB ALA A 7 8.603 -2.007 -4.303 1.00 1.84 C ATOM 0 H ALA A 7 9.107 -1.224 -1.290 1.00 1.19 H new ATOM 0 HA ALA A 7 8.103 -0.047 -3.646 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.772 -2.062 -5.006 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.499 -1.670 -4.825 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.782 -2.993 -3.875 1.00 1.84 H new ATOM 119 N ASP A 8 7.159 -2.381 -1.535 1.00 0.98 N ATOM 120 CA ASP A 8 6.037 -2.884 -0.754 1.00 1.22 C ATOM 121 C ASP A 8 5.156 -1.730 -0.285 1.00 1.07 C ATOM 122 O ASP A 8 3.969 -1.667 -0.607 1.00 1.30 O ATOM 123 CB ASP A 8 6.560 -3.673 0.446 1.00 1.48 C ATOM 124 CG ASP A 8 5.444 -4.266 1.279 1.00 2.15 C ATOM 125 OD1 ASP A 8 4.691 -3.493 1.906 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.324 -5.506 1.303 1.00 2.85 O ATOM 0 H ASP A 8 8.058 -2.803 -1.301 1.00 0.98 H new ATOM 0 HA ASP A 8 5.435 -3.543 -1.380 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.212 -4.473 0.095 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.167 -3.018 1.071 1.00 1.48 H new ATOM 131 N LYS A 9 5.755 -0.803 0.454 1.00 0.92 N ATOM 132 CA LYS A 9 5.032 0.358 0.948 1.00 1.12 C ATOM 133 C LYS A 9 4.551 1.215 -0.216 1.00 1.02 C ATOM 134 O LYS A 9 3.411 1.669 -0.236 1.00 1.60 O ATOM 135 CB LYS A 9 5.919 1.189 1.878 1.00 1.40 C ATOM 136 CG LYS A 9 5.246 2.458 2.387 1.00 2.18 C ATOM 137 CD LYS A 9 6.164 3.255 3.302 1.00 2.82 C ATOM 138 CE LYS A 9 6.472 2.503 4.590 1.00 3.48 C ATOM 139 NZ LYS A 9 5.242 2.234 5.384 1.00 4.01 N ATOM 0 H LYS A 9 6.738 -0.835 0.723 1.00 0.92 H new ATOM 0 HA LYS A 9 4.167 0.009 1.512 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.213 0.576 2.730 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.833 1.459 1.349 1.00 1.40 H new ATOM 0 HG2 LYS A 9 4.950 3.077 1.540 1.00 2.18 H new ATOM 0 HG3 LYS A 9 4.335 2.196 2.925 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.094 3.477 2.779 1.00 2.82 H new ATOM 0 HD3 LYS A 9 5.698 4.211 3.542 1.00 2.82 H new ATOM 0 HE2 LYS A 9 6.963 1.560 4.351 1.00 3.48 H new ATOM 0 HE3 LYS A 9 7.172 3.084 5.191 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 5.507 1.957 6.351 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 4.656 3.093 5.418 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 4.703 1.464 4.939 1.00 4.01 H new ATOM 153 N VAL A 10 5.432 1.424 -1.187 1.00 0.73 N ATOM 154 CA VAL A 10 5.096 2.224 -2.357 1.00 0.90 C ATOM 155 C VAL A 10 3.767 1.763 -2.942 1.00 0.94 C ATOM 156 O VAL A 10 2.836 2.554 -3.099 1.00 1.11 O ATOM 157 CB VAL A 10 6.193 2.132 -3.440 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.855 3.025 -4.626 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.553 2.496 -2.858 1.00 1.71 C ATOM 0 H VAL A 10 6.382 1.052 -1.187 1.00 0.73 H new ATOM 0 HA VAL A 10 5.018 3.263 -2.036 1.00 0.90 H new ATOM 0 HB VAL A 10 6.239 1.102 -3.794 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.641 2.945 -5.377 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.906 2.711 -5.059 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.776 4.060 -4.292 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.313 2.425 -3.636 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.523 3.515 -2.472 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.798 1.809 -2.048 1.00 1.71 H new ATOM 169 N LEU A 11 3.675 0.474 -3.237 1.00 1.01 N ATOM 170 CA LEU A 11 2.453 -0.094 -3.776 1.00 1.36 C ATOM 171 C LEU A 11 1.363 -0.066 -2.718 1.00 1.43 C ATOM 172 O LEU A 11 0.198 0.185 -3.020 1.00 1.92 O ATOM 173 CB LEU A 11 2.681 -1.527 -4.273 1.00 1.65 C ATOM 174 CG LEU A 11 3.483 -1.655 -5.577 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.873 -0.790 -6.672 1.00 2.69 C ATOM 176 CD2 LEU A 11 4.945 -1.294 -5.360 1.00 2.62 C ATOM 0 H LEU A 11 4.434 -0.196 -3.111 1.00 1.01 H new ATOM 0 HA LEU A 11 2.140 0.508 -4.629 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.198 -2.086 -3.493 1.00 1.65 H new ATOM 0 HB3 LEU A 11 1.710 -2.002 -4.416 1.00 1.65 H new ATOM 0 HG LEU A 11 3.438 -2.696 -5.896 1.00 2.03 H new ATOM 0 HD11 LEU A 11 3.457 -0.896 -7.587 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.847 -1.108 -6.857 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.878 0.253 -6.357 1.00 2.69 H new ATOM 0 HD21 LEU A 11 5.488 -1.394 -6.300 1.00 2.62 H new ATOM 0 HD22 LEU A 11 5.017 -0.265 -5.007 1.00 2.62 H new ATOM 0 HD23 LEU A 11 5.379 -1.964 -4.618 1.00 2.62 H new ATOM 188 N LEU A 12 1.750 -0.311 -1.471 1.00 1.31 N ATOM 189 CA LEU A 12 0.802 -0.299 -0.365 1.00 1.58 C ATOM 190 C LEU A 12 0.026 1.012 -0.363 1.00 1.48 C ATOM 191 O LEU A 12 -1.196 1.025 -0.237 1.00 1.77 O ATOM 192 CB LEU A 12 1.529 -0.482 0.971 1.00 1.75 C ATOM 193 CG LEU A 12 0.620 -0.674 2.186 1.00 2.21 C ATOM 194 CD1 LEU A 12 -0.237 -1.921 2.020 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.447 -0.758 3.462 1.00 2.77 C ATOM 0 H LEU A 12 2.711 -0.520 -1.202 1.00 1.31 H new ATOM 0 HA LEU A 12 0.106 -1.128 -0.494 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.190 -1.345 0.892 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.162 0.389 1.144 1.00 1.75 H new ATOM 0 HG LEU A 12 -0.042 0.189 2.262 1.00 2.21 H new ATOM 0 HD11 LEU A 12 -0.877 -2.041 2.894 1.00 2.77 H new ATOM 0 HD12 LEU A 12 -0.856 -1.821 1.128 1.00 2.77 H new ATOM 0 HD13 LEU A 12 0.407 -2.794 1.919 1.00 2.77 H new ATOM 0 HD21 LEU A 12 0.784 -0.895 4.317 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.133 -1.603 3.396 1.00 2.77 H new ATOM 0 HD23 LEU A 12 2.016 0.163 3.588 1.00 2.77 H new ATOM 207 N LEU A 13 0.753 2.110 -0.520 1.00 1.19 N ATOM 208 CA LEU A 13 0.149 3.439 -0.555 1.00 1.27 C ATOM 209 C LEU A 13 -0.708 3.603 -1.806 1.00 1.16 C ATOM 210 O LEU A 13 -1.669 4.372 -1.822 1.00 1.51 O ATOM 211 CB LEU A 13 1.236 4.515 -0.511 1.00 1.35 C ATOM 212 CG LEU A 13 2.132 4.482 0.731 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.227 5.533 0.631 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.306 4.688 1.994 1.00 2.26 C ATOM 0 H LEU A 13 1.767 2.108 -0.626 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.492 3.552 0.320 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.864 4.412 -1.396 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.760 5.494 -0.571 1.00 1.35 H new ATOM 0 HG LEU A 13 2.603 3.501 0.786 1.00 1.75 H new ATOM 0 HD11 LEU A 13 3.852 5.493 1.523 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.839 5.338 -0.250 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.776 6.522 0.548 1.00 2.27 H new ATOM 0 HD21 LEU A 13 1.961 4.661 2.865 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.804 5.654 1.947 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.562 3.896 2.075 1.00 2.26 H new ATOM 226 N LYS A 14 -0.347 2.872 -2.853 1.00 1.02 N ATOM 227 CA LYS A 14 -1.077 2.924 -4.114 1.00 1.30 C ATOM 228 C LYS A 14 -2.427 2.228 -3.973 1.00 1.38 C ATOM 229 O LYS A 14 -3.470 2.769 -4.344 1.00 1.81 O ATOM 230 CB LYS A 14 -0.257 2.250 -5.221 1.00 1.67 C ATOM 231 CG LYS A 14 -0.865 2.378 -6.608 1.00 2.27 C ATOM 232 CD LYS A 14 -0.829 3.815 -7.104 1.00 2.79 C ATOM 233 CE LYS A 14 -1.347 3.926 -8.527 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.217 5.310 -9.057 1.00 3.82 N ATOM 0 H LYS A 14 0.449 2.234 -2.854 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.246 3.968 -4.378 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.743 2.683 -5.233 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.143 1.193 -4.982 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.323 1.738 -7.304 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.896 2.025 -6.588 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -1.431 4.443 -6.447 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.193 4.192 -7.057 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.796 3.238 -9.169 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -2.393 3.622 -8.557 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -1.581 5.345 -10.030 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.763 5.963 -8.460 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -0.216 5.591 -9.052 1.00 3.82 H new ATOM 248 N GLN A 15 -2.387 1.016 -3.436 1.00 1.34 N ATOM 249 CA GLN A 15 -3.585 0.212 -3.236 1.00 1.58 C ATOM 250 C GLN A 15 -4.420 0.744 -2.078 1.00 1.07 C ATOM 251 O GLN A 15 -5.646 0.700 -2.122 1.00 1.07 O ATOM 252 CB GLN A 15 -3.200 -1.246 -2.972 1.00 2.44 C ATOM 253 CG GLN A 15 -2.301 -1.429 -1.758 1.00 3.03 C ATOM 254 CD GLN A 15 -1.876 -2.870 -1.553 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.695 -3.734 -1.248 1.00 3.98 O ATOM 256 NE2 GLN A 15 -0.592 -3.139 -1.728 1.00 3.48 N ATOM 0 H GLN A 15 -1.526 0.564 -3.128 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.185 0.270 -4.144 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -4.108 -1.833 -2.833 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.694 -1.644 -3.852 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.414 -0.806 -1.871 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.824 -1.079 -0.868 1.00 3.03 H new ATOM 0 HE21 GLN A 15 0.056 -2.393 -1.981 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.250 -4.093 -1.610 1.00 3.48 H new ATOM 265 N LEU A 16 -3.740 1.226 -1.041 1.00 1.29 N ATOM 266 CA LEU A 16 -4.391 1.753 0.163 1.00 1.69 C ATOM 267 C LEU A 16 -5.831 2.204 -0.094 1.00 1.44 C ATOM 268 O LEU A 16 -6.772 1.672 0.494 1.00 1.64 O ATOM 269 CB LEU A 16 -3.578 2.923 0.721 1.00 2.52 C ATOM 270 CG LEU A 16 -4.173 3.606 1.956 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.295 2.619 3.109 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.326 4.804 2.362 1.00 3.88 C ATOM 0 H LEU A 16 -2.721 1.264 -1.008 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.431 0.940 0.888 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.580 2.563 0.971 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.460 3.669 -0.065 1.00 2.52 H new ATOM 0 HG LEU A 16 -5.172 3.961 1.705 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -4.720 3.124 3.977 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -4.944 1.794 2.815 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.308 2.231 3.362 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -3.763 5.277 3.241 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.314 4.472 2.594 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.294 5.521 1.542 1.00 3.88 H new ATOM 284 N ARG A 17 -5.999 3.186 -0.969 1.00 1.58 N ATOM 285 CA ARG A 17 -7.325 3.700 -1.287 1.00 2.19 C ATOM 286 C ARG A 17 -8.247 2.585 -1.772 1.00 1.89 C ATOM 287 O ARG A 17 -9.349 2.403 -1.254 1.00 2.35 O ATOM 288 CB ARG A 17 -7.223 4.795 -2.348 1.00 2.89 C ATOM 289 CG ARG A 17 -8.568 5.353 -2.784 1.00 3.35 C ATOM 290 CD ARG A 17 -8.398 6.517 -3.748 1.00 4.06 C ATOM 291 NE ARG A 17 -9.679 7.071 -4.176 1.00 4.71 N ATOM 292 CZ ARG A 17 -9.799 8.119 -4.981 1.00 5.51 C ATOM 293 NH1 ARG A 17 -8.718 8.726 -5.444 1.00 5.81 N ATOM 294 NH2 ARG A 17 -10.999 8.561 -5.319 1.00 6.32 N ATOM 0 H ARG A 17 -5.236 3.642 -1.470 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.752 4.121 -0.377 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.611 5.609 -1.959 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.706 4.396 -3.220 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -9.153 4.566 -3.260 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -9.128 5.682 -1.909 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -7.808 7.299 -3.270 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.838 6.184 -4.622 1.00 4.06 H new ATOM 0 HE ARG A 17 -10.532 6.626 -3.836 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -7.792 8.388 -5.182 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -8.811 9.532 -6.063 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -11.833 8.096 -4.961 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -11.090 9.367 -5.938 1.00 6.32 H new ATOM 308 N ILE A 18 -7.782 1.834 -2.759 1.00 1.49 N ATOM 309 CA ILE A 18 -8.558 0.732 -3.305 1.00 1.87 C ATOM 310 C ILE A 18 -8.876 -0.274 -2.208 1.00 1.67 C ATOM 311 O ILE A 18 -9.994 -0.778 -2.114 1.00 2.25 O ATOM 312 CB ILE A 18 -7.809 0.028 -4.455 1.00 2.26 C ATOM 313 CG1 ILE A 18 -7.367 1.055 -5.504 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.696 -1.039 -5.089 1.00 3.01 C ATOM 315 CD1 ILE A 18 -6.562 0.460 -6.639 1.00 3.38 C ATOM 0 H ILE A 18 -6.871 1.968 -3.198 1.00 1.49 H new ATOM 0 HA ILE A 18 -9.484 1.143 -3.706 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.921 -0.459 -4.051 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -8.250 1.544 -5.915 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.773 1.827 -5.015 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -8.155 -1.528 -5.899 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.969 -1.779 -4.337 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -9.599 -0.574 -5.485 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -6.286 1.247 -7.341 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.660 -0.004 -6.241 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -7.160 -0.292 -7.154 1.00 3.38 H new ATOM 327 N MET A 19 -7.889 -0.541 -1.360 1.00 1.23 N ATOM 328 CA MET A 19 -8.068 -1.464 -0.251 1.00 1.79 C ATOM 329 C MET A 19 -9.290 -1.052 0.555 1.00 2.13 C ATOM 330 O MET A 19 -10.044 -1.895 1.037 1.00 2.78 O ATOM 331 CB MET A 19 -6.813 -1.493 0.629 1.00 2.11 C ATOM 332 CG MET A 19 -6.967 -2.310 1.904 1.00 2.73 C ATOM 333 SD MET A 19 -8.069 -1.532 3.101 1.00 3.57 S ATOM 334 CE MET A 19 -7.952 -2.682 4.469 1.00 4.32 C ATOM 0 H MET A 19 -6.957 -0.130 -1.421 1.00 1.23 H new ATOM 0 HA MET A 19 -8.225 -2.471 -0.638 1.00 1.79 H new ATOM 0 HB2 MET A 19 -5.984 -1.898 0.048 1.00 2.11 H new ATOM 0 HB3 MET A 19 -6.545 -0.471 0.895 1.00 2.11 H new ATOM 0 HG2 MET A 19 -7.350 -3.299 1.653 1.00 2.73 H new ATOM 0 HG3 MET A 19 -5.987 -2.454 2.359 1.00 2.73 H new ATOM 0 HE1 MET A 19 -8.581 -2.336 5.290 1.00 4.32 H new ATOM 0 HE2 MET A 19 -8.287 -3.668 4.145 1.00 4.32 H new ATOM 0 HE3 MET A 19 -6.917 -2.743 4.806 1.00 4.32 H new ATOM 344 N ARG A 20 -9.498 0.254 0.673 1.00 2.15 N ATOM 345 CA ARG A 20 -10.648 0.769 1.394 1.00 2.94 C ATOM 346 C ARG A 20 -11.918 0.364 0.655 1.00 3.25 C ATOM 347 O ARG A 20 -12.882 -0.101 1.255 1.00 3.90 O ATOM 348 CB ARG A 20 -10.574 2.291 1.522 1.00 3.50 C ATOM 349 CG ARG A 20 -11.450 2.843 2.636 1.00 4.14 C ATOM 350 CD ARG A 20 -11.468 4.363 2.642 1.00 5.00 C ATOM 351 NE ARG A 20 -12.191 4.905 1.494 1.00 5.53 N ATOM 352 CZ ARG A 20 -12.412 6.197 1.301 1.00 6.35 C ATOM 353 NH1 ARG A 20 -11.970 7.082 2.177 1.00 6.73 N ATOM 354 NH2 ARG A 20 -13.081 6.601 0.234 1.00 7.07 N ATOM 0 H ARG A 20 -8.887 0.970 0.280 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.656 0.349 2.400 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.540 2.584 1.703 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.872 2.743 0.576 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.467 2.468 2.518 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -11.086 2.480 3.597 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -11.932 4.717 3.563 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -10.445 4.738 2.636 1.00 5.00 H new ATOM 0 HE ARG A 20 -12.547 4.249 0.799 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -11.458 6.771 3.003 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -12.141 8.076 2.028 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -13.427 5.918 -0.440 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -13.251 7.596 0.085 1.00 7.07 H new ATOM 368 N LEU A 21 -11.892 0.521 -0.662 1.00 3.12 N ATOM 369 CA LEU A 21 -13.024 0.148 -1.503 1.00 3.84 C ATOM 370 C LEU A 21 -13.245 -1.356 -1.431 1.00 4.24 C ATOM 371 O LEU A 21 -14.359 -1.847 -1.595 1.00 5.01 O ATOM 372 CB LEU A 21 -12.768 0.567 -2.954 1.00 4.12 C ATOM 373 CG LEU A 21 -12.517 2.062 -3.170 1.00 4.38 C ATOM 374 CD1 LEU A 21 -12.063 2.323 -4.599 1.00 5.02 C ATOM 375 CD2 LEU A 21 -13.770 2.868 -2.853 1.00 4.86 C ATOM 0 H LEU A 21 -11.097 0.905 -1.173 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.915 0.661 -1.142 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.907 0.013 -3.328 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.625 0.269 -3.557 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.725 2.379 -2.491 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -11.889 3.390 -4.736 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.140 1.777 -4.793 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -12.835 1.989 -5.293 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.571 3.928 -3.013 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -14.583 2.549 -3.506 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -14.054 2.705 -1.813 1.00 4.86 H new ATOM 387 N LEU A 22 -12.157 -2.078 -1.190 1.00 4.08 N ATOM 388 CA LEU A 22 -12.197 -3.532 -1.098 1.00 4.88 C ATOM 389 C LEU A 22 -13.063 -3.987 0.075 1.00 5.28 C ATOM 390 O LEU A 22 -13.368 -5.173 0.205 1.00 6.01 O ATOM 391 CB LEU A 22 -10.776 -4.090 -0.956 1.00 5.46 C ATOM 392 CG LEU A 22 -10.650 -5.612 -1.078 1.00 6.32 C ATOM 393 CD1 LEU A 22 -11.123 -6.083 -2.447 1.00 6.78 C ATOM 394 CD2 LEU A 22 -9.212 -6.046 -0.829 1.00 7.00 C ATOM 0 H LEU A 22 -11.230 -1.676 -1.054 1.00 4.08 H new ATOM 0 HA LEU A 22 -12.642 -3.918 -2.015 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -10.146 -3.629 -1.716 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -10.380 -3.787 0.013 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.286 -6.072 -0.322 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -11.025 -7.167 -2.513 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -12.167 -5.804 -2.587 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -10.516 -5.616 -3.222 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -9.138 -7.130 -0.919 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -8.558 -5.576 -1.563 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -8.909 -5.744 0.174 1.00 7.00 H new ATOM 406 N THR A 23 -13.454 -3.043 0.930 1.00 5.18 N ATOM 407 CA THR A 23 -14.286 -3.359 2.083 1.00 5.93 C ATOM 408 C THR A 23 -15.671 -3.823 1.626 1.00 6.53 C ATOM 409 O THR A 23 -15.818 -4.407 0.554 1.00 6.88 O ATOM 410 CB THR A 23 -14.438 -2.137 3.023 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.135 -1.082 2.345 1.00 6.08 O ATOM 412 CG2 THR A 23 -13.077 -1.642 3.499 1.00 6.65 C ATOM 0 H THR A 23 -13.207 -2.057 0.844 1.00 5.18 H new ATOM 0 HA THR A 23 -13.794 -4.160 2.634 1.00 5.93 H new ATOM 0 HB THR A 23 -15.013 -2.446 3.896 1.00 6.18 H new ATOM 0 HG1 THR A 23 -14.487 -0.474 1.932 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.212 -0.784 4.157 1.00 6.65 H new ATOM 0 HG22 THR A 23 -12.569 -2.439 4.042 1.00 6.65 H new ATOM 0 HG23 THR A 23 -12.475 -1.348 2.639 1.00 6.65 H new ATOM 420 N ARG A 24 -16.686 -3.550 2.433 1.00 6.98 N ATOM 421 CA ARG A 24 -18.052 -3.927 2.096 1.00 7.85 C ATOM 422 C ARG A 24 -18.838 -2.696 1.673 1.00 8.62 C ATOM 423 O ARG A 24 -19.960 -2.792 1.177 1.00 9.31 O ATOM 424 CB ARG A 24 -18.725 -4.599 3.294 1.00 8.36 C ATOM 425 CG ARG A 24 -17.895 -5.717 3.908 1.00 8.60 C ATOM 426 CD ARG A 24 -17.561 -6.800 2.890 1.00 9.15 C ATOM 427 NE ARG A 24 -16.705 -7.839 3.464 1.00 9.58 N ATOM 428 CZ ARG A 24 -16.330 -8.939 2.813 1.00 10.04 C ATOM 429 NH1 ARG A 24 -16.767 -9.168 1.584 1.00 10.14 N ATOM 430 NH2 ARG A 24 -15.523 -9.813 3.398 1.00 10.63 N ATOM 0 H ARG A 24 -16.590 -3.068 3.327 1.00 6.98 H new ATOM 0 HA ARG A 24 -18.031 -4.635 1.267 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -18.927 -3.847 4.056 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -19.688 -5.002 2.981 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.972 -5.303 4.314 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -18.441 -6.158 4.742 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -18.483 -7.250 2.523 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -17.062 -6.351 2.032 1.00 9.15 H new ATOM 0 HE ARG A 24 -16.375 -7.713 4.421 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -17.393 -8.501 1.133 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -16.478 -10.011 1.089 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -15.189 -9.643 4.347 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -15.236 -10.655 2.899 1.00 10.63 H new ATOM 444 N LEU A 25 -18.225 -1.538 1.890 1.00 8.76 N ATOM 445 CA LEU A 25 -18.828 -0.257 1.563 1.00 9.72 C ATOM 446 C LEU A 25 -17.833 0.858 1.878 1.00 10.28 C ATOM 447 O LEU A 25 -17.736 1.815 1.083 1.00 10.67 O ATOM 448 CB LEU A 25 -20.127 -0.073 2.364 1.00 10.09 C ATOM 449 CG LEU A 25 -20.925 1.205 2.078 1.00 10.22 C ATOM 450 CD1 LEU A 25 -22.305 1.114 2.714 1.00 10.59 C ATOM 451 CD2 LEU A 25 -20.189 2.437 2.593 1.00 10.43 C ATOM 452 OXT LEU A 25 -17.144 0.752 2.921 1.00 10.54 O ATOM 0 H LEU A 25 -17.293 -1.464 2.299 1.00 8.76 H new ATOM 0 HA LEU A 25 -19.075 -0.222 0.502 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -20.772 -0.930 2.171 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -19.880 -0.092 3.426 1.00 10.09 H new ATOM 0 HG LEU A 25 -21.036 1.303 0.998 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -22.863 2.027 2.505 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -22.840 0.259 2.301 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -22.201 0.991 3.792 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -20.777 3.329 2.377 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -20.043 2.350 3.670 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -19.219 2.514 2.101 1.00 10.43 H new TER 464 LEU A 25