USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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 HE2:sc= -0.0513 K(o=-0.051,f=-4.1!) USER MOD Single : A 1 HIS N :NH3+ -166:sc= -0.0722 (180deg=-0.244) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -144:sc= 1.06 (180deg=0.111) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0586 (180deg=-0.373) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -2.95! C(o=-3!,f=-3.3!) USER MOD Single : A 19 MET CE :methyl -170:sc= -0.0187 (180deg=-0.187) USER MOD Single : A 23 THR OG1 : rot 25:sc= 0.384 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 15.426 -8.655 6.588 1.00 8.18 N ATOM 2 CA HIS A 1 15.604 -10.012 6.004 1.00 7.79 C ATOM 3 C HIS A 1 15.300 -10.008 4.508 1.00 6.88 C ATOM 4 O HIS A 1 15.773 -10.870 3.769 1.00 6.75 O ATOM 5 CB HIS A 1 14.676 -10.991 6.727 1.00 8.46 C ATOM 6 CG HIS A 1 14.967 -12.433 6.428 1.00 9.04 C ATOM 7 ND1 HIS A 1 15.016 -12.949 5.148 1.00 9.43 N ATOM 8 CD2 HIS A 1 15.212 -13.475 7.259 1.00 9.56 C ATOM 9 CE1 HIS A 1 15.275 -14.244 5.207 1.00 10.13 C ATOM 10 NE2 HIS A 1 15.399 -14.586 6.475 1.00 10.21 N ATOM 0 H1 HIS A 1 15.858 -8.624 7.533 1.00 8.18 H new ATOM 0 H2 HIS A 1 15.884 -7.950 5.975 1.00 8.18 H new ATOM 0 H3 HIS A 1 14.411 -8.440 6.664 1.00 8.18 H new ATOM 0 HA HIS A 1 16.641 -10.320 6.133 1.00 7.79 H new ATOM 0 HB2 HIS A 1 14.758 -10.829 7.802 1.00 8.46 H new ATOM 0 HB3 HIS A 1 13.645 -10.773 6.449 1.00 8.46 H new ATOM 0 HD1 HIS A 1 14.874 -12.414 4.291 1.00 9.43 H new ATOM 0 HD2 HIS A 1 15.253 -13.438 8.338 1.00 9.56 H new ATOM 0 HE1 HIS A 1 15.369 -14.909 4.361 1.00 10.13 H new ATOM 21 N VAL A 2 14.501 -9.038 4.079 1.00 6.57 N ATOM 22 CA VAL A 2 14.120 -8.904 2.682 1.00 6.00 C ATOM 23 C VAL A 2 13.391 -7.586 2.477 1.00 5.36 C ATOM 24 O VAL A 2 12.509 -7.228 3.261 1.00 5.72 O ATOM 25 CB VAL A 2 13.219 -10.068 2.213 1.00 6.61 C ATOM 26 CG1 VAL A 2 11.928 -10.116 3.019 1.00 6.96 C ATOM 27 CG2 VAL A 2 12.924 -9.952 0.722 1.00 7.14 C ATOM 0 H VAL A 2 14.101 -8.325 4.689 1.00 6.57 H new ATOM 0 HA VAL A 2 15.033 -8.928 2.087 1.00 6.00 H new ATOM 0 HB VAL A 2 13.755 -11.002 2.383 1.00 6.61 H new ATOM 0 HG11 VAL A 2 11.311 -10.944 2.669 1.00 6.96 H new ATOM 0 HG12 VAL A 2 12.163 -10.259 4.074 1.00 6.96 H new ATOM 0 HG13 VAL A 2 11.384 -9.180 2.892 1.00 6.96 H new ATOM 0 HG21 VAL A 2 12.288 -10.781 0.411 1.00 7.14 H new ATOM 0 HG22 VAL A 2 12.414 -9.009 0.524 1.00 7.14 H new ATOM 0 HG23 VAL A 2 13.859 -9.983 0.163 1.00 7.14 H new ATOM 37 N ASP A 3 13.774 -6.854 1.443 1.00 4.80 N ATOM 38 CA ASP A 3 13.161 -5.567 1.159 1.00 4.57 C ATOM 39 C ASP A 3 11.658 -5.709 0.950 1.00 3.91 C ATOM 40 O ASP A 3 11.196 -6.611 0.251 1.00 4.19 O ATOM 41 CB ASP A 3 13.800 -4.923 -0.071 1.00 4.92 C ATOM 42 CG ASP A 3 15.275 -4.642 0.130 1.00 5.34 C ATOM 43 OD1 ASP A 3 16.042 -5.613 0.311 1.00 5.78 O ATOM 44 OD2 ASP A 3 15.662 -3.455 0.120 1.00 5.56 O ATOM 0 H ASP A 3 14.506 -7.129 0.787 1.00 4.80 H new ATOM 0 HA ASP A 3 13.330 -4.923 2.022 1.00 4.57 H new ATOM 0 HB2 ASP A 3 13.671 -5.580 -0.931 1.00 4.92 H new ATOM 0 HB3 ASP A 3 13.283 -3.992 -0.301 1.00 4.92 H new ATOM 49 N LYS A 4 10.911 -4.800 1.555 1.00 3.50 N ATOM 50 CA LYS A 4 9.457 -4.788 1.442 1.00 3.23 C ATOM 51 C LYS A 4 8.958 -3.352 1.518 1.00 2.56 C ATOM 52 O LYS A 4 8.206 -2.896 0.656 1.00 2.97 O ATOM 53 CB LYS A 4 8.814 -5.648 2.537 1.00 3.82 C ATOM 54 CG LYS A 4 9.120 -5.187 3.954 1.00 4.30 C ATOM 55 CD LYS A 4 8.464 -6.093 4.985 1.00 4.96 C ATOM 56 CE LYS A 4 8.695 -5.589 6.401 1.00 5.64 C ATOM 57 NZ LYS A 4 8.018 -6.447 7.413 1.00 6.36 N ATOM 0 H LYS A 4 11.290 -4.052 2.136 1.00 3.50 H new ATOM 0 HA LYS A 4 9.172 -5.216 0.481 1.00 3.23 H new ATOM 0 HB2 LYS A 4 7.734 -5.650 2.393 1.00 3.82 H new ATOM 0 HB3 LYS A 4 9.153 -6.677 2.421 1.00 3.82 H new ATOM 0 HG2 LYS A 4 10.199 -5.177 4.110 1.00 4.30 H new ATOM 0 HG3 LYS A 4 8.768 -4.164 4.090 1.00 4.30 H new ATOM 0 HD2 LYS A 4 7.393 -6.152 4.789 1.00 4.96 H new ATOM 0 HD3 LYS A 4 8.862 -7.103 4.888 1.00 4.96 H new ATOM 0 HE2 LYS A 4 9.765 -5.561 6.606 1.00 5.64 H new ATOM 0 HE3 LYS A 4 8.327 -4.567 6.487 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 8.200 -6.070 8.365 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 6.994 -6.454 7.233 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 8.387 -7.417 7.349 1.00 6.36 H new ATOM 71 N LYS A 5 9.416 -2.623 2.531 1.00 2.10 N ATOM 72 CA LYS A 5 9.041 -1.227 2.678 1.00 1.83 C ATOM 73 C LYS A 5 9.566 -0.439 1.492 1.00 1.47 C ATOM 74 O LYS A 5 8.911 0.486 1.005 1.00 1.71 O ATOM 75 CB LYS A 5 9.556 -0.657 4.001 1.00 2.52 C ATOM 76 CG LYS A 5 8.657 -0.995 5.181 1.00 3.17 C ATOM 77 CD LYS A 5 7.339 -0.231 5.110 1.00 3.80 C ATOM 78 CE LYS A 5 6.294 -0.817 6.046 1.00 4.60 C ATOM 79 NZ LYS A 5 5.838 -2.159 5.587 1.00 5.23 N ATOM 0 H LYS A 5 10.042 -2.975 3.255 1.00 2.10 H new ATOM 0 HA LYS A 5 7.954 -1.147 2.699 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.558 -1.043 4.192 1.00 2.52 H new ATOM 0 HB3 LYS A 5 9.642 0.426 3.915 1.00 2.52 H new ATOM 0 HG2 LYS A 5 8.458 -2.067 5.194 1.00 3.17 H new ATOM 0 HG3 LYS A 5 9.170 -0.754 6.112 1.00 3.17 H new ATOM 0 HD2 LYS A 5 7.511 0.814 5.366 1.00 3.80 H new ATOM 0 HD3 LYS A 5 6.962 -0.251 4.087 1.00 3.80 H new ATOM 0 HE2 LYS A 5 6.709 -0.897 7.051 1.00 4.60 H new ATOM 0 HE3 LYS A 5 5.440 -0.143 6.106 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 4.824 -2.270 5.791 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 5.997 -2.248 4.563 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 6.374 -2.897 6.086 1.00 5.23 H new ATOM 93 N VAL A 6 10.731 -0.855 0.993 1.00 1.55 N ATOM 94 CA VAL A 6 11.338 -0.230 -0.179 1.00 1.78 C ATOM 95 C VAL A 6 10.517 -0.568 -1.425 1.00 1.59 C ATOM 96 O VAL A 6 10.997 -0.501 -2.555 1.00 2.17 O ATOM 97 CB VAL A 6 12.794 -0.706 -0.376 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.494 0.116 -1.451 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.560 -0.645 0.940 1.00 3.03 C ATOM 0 H VAL A 6 11.273 -1.625 1.385 1.00 1.55 H new ATOM 0 HA VAL A 6 11.349 0.849 -0.022 1.00 1.78 H new ATOM 0 HB VAL A 6 12.771 -1.743 -0.710 1.00 2.51 H new ATOM 0 HG11 VAL A 6 14.518 -0.238 -1.571 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.960 0.010 -2.395 1.00 3.26 H new ATOM 0 HG13 VAL A 6 13.506 1.165 -1.157 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.584 -0.984 0.781 1.00 3.03 H new ATOM 0 HG22 VAL A 6 13.571 0.381 1.308 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.074 -1.288 1.674 1.00 3.03 H new ATOM 109 N ALA A 7 9.263 -0.921 -1.183 1.00 1.19 N ATOM 110 CA ALA A 7 8.313 -1.267 -2.222 1.00 1.43 C ATOM 111 C ALA A 7 6.935 -0.808 -1.775 1.00 1.25 C ATOM 112 O ALA A 7 6.172 -0.236 -2.554 1.00 1.76 O ATOM 113 CB ALA A 7 8.330 -2.764 -2.494 1.00 1.84 C ATOM 0 H ALA A 7 8.874 -0.975 -0.242 1.00 1.19 H new ATOM 0 HA ALA A 7 8.582 -0.771 -3.154 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.609 -3.000 -3.277 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.327 -3.064 -2.816 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.066 -3.302 -1.584 1.00 1.84 H new ATOM 119 N ASP A 8 6.636 -1.028 -0.494 1.00 0.98 N ATOM 120 CA ASP A 8 5.363 -0.601 0.074 1.00 1.22 C ATOM 121 C ASP A 8 5.155 0.878 -0.221 1.00 1.07 C ATOM 122 O ASP A 8 4.073 1.303 -0.618 1.00 1.30 O ATOM 123 CB ASP A 8 5.334 -0.821 1.592 1.00 1.48 C ATOM 124 CG ASP A 8 5.257 -2.285 1.993 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.100 -2.722 2.809 1.00 2.64 O ATOM 126 OD2 ASP A 8 4.339 -2.988 1.526 1.00 2.85 O ATOM 0 H ASP A 8 7.257 -1.498 0.165 1.00 0.98 H new ATOM 0 HA ASP A 8 4.567 -1.194 -0.376 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.228 -0.379 2.032 1.00 1.48 H new ATOM 0 HB3 ASP A 8 4.478 -0.293 2.011 1.00 1.48 H new ATOM 131 N LYS A 9 6.219 1.652 -0.031 1.00 0.92 N ATOM 132 CA LYS A 9 6.189 3.090 -0.274 1.00 1.12 C ATOM 133 C LYS A 9 5.668 3.397 -1.676 1.00 1.02 C ATOM 134 O LYS A 9 5.259 4.524 -1.968 1.00 1.60 O ATOM 135 CB LYS A 9 7.588 3.682 -0.082 1.00 1.40 C ATOM 136 CG LYS A 9 7.640 5.191 -0.252 1.00 2.18 C ATOM 137 CD LYS A 9 9.011 5.746 0.101 1.00 2.82 C ATOM 138 CE LYS A 9 9.046 7.260 -0.027 1.00 3.48 C ATOM 139 NZ LYS A 9 8.023 7.914 0.836 1.00 4.01 N ATOM 0 H LYS A 9 7.121 1.303 0.294 1.00 0.92 H new ATOM 0 HA LYS A 9 5.509 3.547 0.445 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.948 3.425 0.914 1.00 1.40 H new ATOM 0 HB3 LYS A 9 8.270 3.221 -0.797 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.396 5.451 -1.282 1.00 2.18 H new ATOM 0 HG3 LYS A 9 6.884 5.656 0.381 1.00 2.18 H new ATOM 0 HD2 LYS A 9 9.270 5.459 1.120 1.00 2.82 H new ATOM 0 HD3 LYS A 9 9.763 5.306 -0.554 1.00 2.82 H new ATOM 0 HE2 LYS A 9 10.037 7.625 0.244 1.00 3.48 H new ATOM 0 HE3 LYS A 9 8.877 7.540 -1.067 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 8.228 8.931 0.907 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.080 7.779 0.420 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 8.047 7.489 1.785 1.00 4.01 H new ATOM 153 N VAL A 10 5.688 2.386 -2.536 1.00 0.73 N ATOM 154 CA VAL A 10 5.213 2.526 -3.904 1.00 0.90 C ATOM 155 C VAL A 10 3.844 1.870 -4.060 1.00 0.94 C ATOM 156 O VAL A 10 2.896 2.484 -4.549 1.00 1.11 O ATOM 157 CB VAL A 10 6.196 1.892 -4.909 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.718 2.104 -6.339 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.596 2.459 -4.716 1.00 1.71 C ATOM 0 H VAL A 10 6.031 1.454 -2.306 1.00 0.73 H new ATOM 0 HA VAL A 10 5.137 3.592 -4.116 1.00 0.90 H new ATOM 0 HB VAL A 10 6.233 0.819 -4.722 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.427 1.649 -7.031 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.739 1.643 -6.467 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.646 3.172 -6.544 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.276 2.000 -5.433 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.577 3.538 -4.873 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.939 2.246 -3.703 1.00 1.71 H new ATOM 169 N LEU A 11 3.748 0.620 -3.628 1.00 1.01 N ATOM 170 CA LEU A 11 2.497 -0.123 -3.711 1.00 1.36 C ATOM 171 C LEU A 11 1.374 0.608 -2.979 1.00 1.43 C ATOM 172 O LEU A 11 0.288 0.813 -3.528 1.00 1.92 O ATOM 173 CB LEU A 11 2.671 -1.529 -3.122 1.00 1.65 C ATOM 174 CG LEU A 11 3.348 -2.557 -4.037 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.553 -2.735 -5.323 1.00 2.69 C ATOM 176 CD2 LEU A 11 4.785 -2.157 -4.347 1.00 2.62 C ATOM 0 H LEU A 11 4.522 0.098 -3.216 1.00 1.01 H new ATOM 0 HA LEU A 11 2.227 -0.206 -4.764 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.253 -1.448 -2.204 1.00 1.65 H new ATOM 0 HB3 LEU A 11 1.688 -1.910 -2.844 1.00 1.65 H new ATOM 0 HG LEU A 11 3.372 -3.510 -3.509 1.00 2.03 H new ATOM 0 HD11 LEU A 11 3.049 -3.468 -5.959 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.548 -3.083 -5.084 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.492 -1.782 -5.848 1.00 2.69 H new ATOM 0 HD21 LEU A 11 5.239 -2.905 -4.997 1.00 2.62 H new ATOM 0 HD22 LEU A 11 4.793 -1.188 -4.847 1.00 2.62 H new ATOM 0 HD23 LEU A 11 5.353 -2.091 -3.419 1.00 2.62 H new ATOM 188 N LEU A 12 1.642 0.999 -1.741 1.00 1.31 N ATOM 189 CA LEU A 12 0.658 1.702 -0.920 1.00 1.58 C ATOM 190 C LEU A 12 0.098 2.942 -1.618 1.00 1.48 C ATOM 191 O LEU A 12 -1.011 3.382 -1.310 1.00 1.77 O ATOM 192 CB LEU A 12 1.267 2.079 0.431 1.00 1.75 C ATOM 193 CG LEU A 12 1.298 0.949 1.469 1.00 2.21 C ATOM 194 CD1 LEU A 12 1.889 -0.326 0.883 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.081 1.384 2.700 1.00 2.77 C ATOM 0 H LEU A 12 2.537 0.841 -1.278 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.177 1.020 -0.761 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.286 2.429 0.268 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.705 2.916 0.845 1.00 1.75 H new ATOM 0 HG LEU A 12 0.271 0.734 1.763 1.00 2.21 H new ATOM 0 HD11 LEU A 12 1.897 -1.107 1.644 1.00 2.77 H new ATOM 0 HD12 LEU A 12 1.285 -0.651 0.036 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.909 -0.134 0.549 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.095 0.573 3.428 1.00 2.77 H new ATOM 0 HD22 LEU A 12 3.103 1.631 2.413 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.607 2.260 3.142 1.00 2.77 H new ATOM 207 N LEU A 13 0.859 3.502 -2.556 1.00 1.19 N ATOM 208 CA LEU A 13 0.411 4.689 -3.286 1.00 1.27 C ATOM 209 C LEU A 13 -0.979 4.472 -3.868 1.00 1.16 C ATOM 210 O LEU A 13 -1.684 5.428 -4.194 1.00 1.51 O ATOM 211 CB LEU A 13 1.387 5.047 -4.410 1.00 1.35 C ATOM 212 CG LEU A 13 2.790 5.459 -3.957 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.644 5.842 -5.157 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.715 6.611 -2.963 1.00 2.26 C ATOM 0 H LEU A 13 1.780 3.158 -2.828 1.00 1.19 H new ATOM 0 HA LEU A 13 0.376 5.516 -2.576 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.476 4.189 -5.077 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.959 5.862 -4.994 1.00 1.35 H new ATOM 0 HG LEU A 13 3.256 4.608 -3.460 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.638 6.132 -4.818 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.725 4.990 -5.832 1.00 2.27 H new ATOM 0 HD13 LEU A 13 3.181 6.678 -5.681 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.722 6.890 -2.653 1.00 2.26 H new ATOM 0 HD22 LEU A 13 2.230 7.467 -3.433 1.00 2.26 H new ATOM 0 HD23 LEU A 13 2.139 6.302 -2.091 1.00 2.26 H new ATOM 226 N LYS A 14 -1.366 3.210 -4.002 1.00 1.02 N ATOM 227 CA LYS A 14 -2.669 2.863 -4.552 1.00 1.30 C ATOM 228 C LYS A 14 -3.101 1.478 -4.077 1.00 1.38 C ATOM 229 O LYS A 14 -4.253 1.272 -3.688 1.00 1.81 O ATOM 230 CB LYS A 14 -2.611 2.896 -6.083 1.00 1.67 C ATOM 231 CG LYS A 14 -1.650 1.874 -6.677 1.00 2.27 C ATOM 232 CD LYS A 14 -1.568 1.978 -8.194 1.00 2.79 C ATOM 233 CE LYS A 14 -0.921 3.280 -8.640 1.00 3.38 C ATOM 234 NZ LYS A 14 -0.725 3.326 -10.115 1.00 3.82 N ATOM 0 H LYS A 14 -0.794 2.408 -3.736 1.00 1.02 H new ATOM 0 HA LYS A 14 -3.400 3.592 -4.203 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -3.610 2.717 -6.480 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -2.313 3.894 -6.406 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.658 2.019 -6.250 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.972 0.870 -6.400 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -0.996 1.136 -8.585 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -2.570 1.907 -8.617 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -1.543 4.119 -8.330 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.042 3.396 -8.142 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -0.282 4.229 -10.378 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.110 2.540 -10.408 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -1.646 3.241 -10.590 1.00 3.82 H new ATOM 248 N GLN A 15 -2.163 0.539 -4.114 1.00 1.34 N ATOM 249 CA GLN A 15 -2.413 -0.836 -3.698 1.00 1.58 C ATOM 250 C GLN A 15 -2.534 -0.941 -2.177 1.00 1.07 C ATOM 251 O GLN A 15 -1.842 -1.726 -1.532 1.00 1.07 O ATOM 252 CB GLN A 15 -1.296 -1.745 -4.220 1.00 2.44 C ATOM 253 CG GLN A 15 -1.556 -3.227 -4.008 1.00 3.03 C ATOM 254 CD GLN A 15 -0.465 -4.096 -4.601 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.285 -4.145 -5.816 1.00 3.98 O ATOM 256 NE2 GLN A 15 0.283 -4.771 -3.742 1.00 3.48 N ATOM 0 H GLN A 15 -1.209 0.709 -4.433 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.362 -1.161 -4.124 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.158 -1.559 -5.285 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -0.362 -1.476 -3.726 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.638 -3.430 -2.940 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.513 -3.493 -4.457 1.00 3.03 H new ATOM 0 HE21 GLN A 15 0.099 -4.702 -2.741 1.00 3.48 H new ATOM 0 HE22 GLN A 15 1.043 -5.360 -4.081 1.00 3.48 H new ATOM 265 N LEU A 16 -3.434 -0.147 -1.616 1.00 1.29 N ATOM 266 CA LEU A 16 -3.682 -0.138 -0.181 1.00 1.69 C ATOM 267 C LEU A 16 -5.067 0.427 0.077 1.00 1.44 C ATOM 268 O LEU A 16 -6.000 -0.307 0.408 1.00 1.64 O ATOM 269 CB LEU A 16 -2.626 0.696 0.552 1.00 2.52 C ATOM 270 CG LEU A 16 -2.862 0.869 2.057 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.800 -0.476 2.769 1.00 4.10 C ATOM 272 CD2 LEU A 16 -1.853 1.842 2.654 1.00 3.88 C ATOM 0 H LEU A 16 -4.012 0.509 -2.141 1.00 1.29 H new ATOM 0 HA LEU A 16 -3.623 -1.159 0.197 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -1.651 0.231 0.404 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -2.581 1.683 0.091 1.00 2.52 H new ATOM 0 HG LEU A 16 -3.859 1.285 2.199 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -2.970 -0.331 3.836 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -3.567 -1.137 2.366 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -1.818 -0.924 2.616 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.039 1.949 3.723 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -0.844 1.461 2.498 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -1.953 2.813 2.169 1.00 3.88 H new ATOM 284 N ARG A 17 -5.211 1.733 -0.112 1.00 1.58 N ATOM 285 CA ARG A 17 -6.499 2.379 0.070 1.00 2.19 C ATOM 286 C ARG A 17 -7.503 1.775 -0.900 1.00 1.89 C ATOM 287 O ARG A 17 -8.586 1.342 -0.504 1.00 2.35 O ATOM 288 CB ARG A 17 -6.381 3.888 -0.147 1.00 2.89 C ATOM 289 CG ARG A 17 -5.499 4.567 0.887 1.00 3.35 C ATOM 290 CD ARG A 17 -5.450 6.074 0.689 1.00 4.06 C ATOM 291 NE ARG A 17 -4.777 6.742 1.802 1.00 4.71 N ATOM 292 CZ ARG A 17 -5.260 6.787 3.042 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.449 6.265 3.312 1.00 5.81 N ATOM 294 NH2 ARG A 17 -4.564 7.372 4.007 1.00 6.32 N ATOM 0 H ARG A 17 -4.455 2.360 -0.389 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.842 2.215 1.092 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.977 4.076 -1.142 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -7.376 4.333 -0.117 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.873 4.344 1.886 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.490 4.160 0.827 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -4.930 6.302 -0.241 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.464 6.462 0.591 1.00 4.06 H new ATOM 0 HE ARG A 17 -3.885 7.201 1.618 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -6.995 5.828 2.569 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -6.818 6.300 4.262 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -3.656 7.789 3.800 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -4.936 7.405 4.956 1.00 6.32 H new ATOM 308 N ILE A 18 -7.116 1.708 -2.168 1.00 1.49 N ATOM 309 CA ILE A 18 -7.969 1.117 -3.184 1.00 1.87 C ATOM 310 C ILE A 18 -8.469 -0.231 -2.696 1.00 1.67 C ATOM 311 O ILE A 18 -9.637 -0.581 -2.865 1.00 2.25 O ATOM 312 CB ILE A 18 -7.216 0.931 -4.518 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.831 2.292 -5.107 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.056 0.131 -5.504 1.00 3.01 C ATOM 315 CD1 ILE A 18 -6.080 2.197 -6.417 1.00 3.38 C ATOM 0 H ILE A 18 -6.221 2.055 -2.513 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.806 1.792 -3.360 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.302 0.370 -4.324 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -7.735 2.881 -5.259 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.217 2.830 -4.385 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.506 0.012 -6.438 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.274 -0.851 -5.083 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.990 0.658 -5.698 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -5.841 3.199 -6.773 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.158 1.636 -6.268 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.699 1.688 -7.155 1.00 3.38 H new ATOM 327 N MET A 19 -7.570 -0.977 -2.065 1.00 1.23 N ATOM 328 CA MET A 19 -7.911 -2.284 -1.527 1.00 1.79 C ATOM 329 C MET A 19 -8.909 -2.128 -0.388 1.00 2.13 C ATOM 330 O MET A 19 -9.895 -2.860 -0.304 1.00 2.78 O ATOM 331 CB MET A 19 -6.656 -3.011 -1.039 1.00 2.11 C ATOM 332 CG MET A 19 -5.522 -3.011 -2.054 1.00 2.73 C ATOM 333 SD MET A 19 -6.047 -3.553 -3.693 1.00 3.57 S ATOM 334 CE MET A 19 -6.622 -5.212 -3.341 1.00 4.32 C ATOM 0 H MET A 19 -6.601 -0.698 -1.914 1.00 1.23 H new ATOM 0 HA MET A 19 -8.364 -2.881 -2.318 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.309 -2.542 -0.118 1.00 2.11 H new ATOM 0 HB3 MET A 19 -6.914 -4.041 -0.794 1.00 2.11 H new ATOM 0 HG2 MET A 19 -5.105 -2.006 -2.125 1.00 2.73 H new ATOM 0 HG3 MET A 19 -4.724 -3.663 -1.700 1.00 2.73 H new ATOM 0 HE1 MET A 19 -6.811 -5.738 -4.277 1.00 4.32 H new ATOM 0 HE2 MET A 19 -5.862 -5.747 -2.771 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.543 -5.162 -2.760 1.00 4.32 H new ATOM 344 N ARG A 20 -8.660 -1.150 0.475 1.00 2.15 N ATOM 345 CA ARG A 20 -9.549 -0.886 1.595 1.00 2.94 C ATOM 346 C ARG A 20 -10.965 -0.665 1.078 1.00 3.25 C ATOM 347 O ARG A 20 -11.930 -1.191 1.628 1.00 3.90 O ATOM 348 CB ARG A 20 -9.068 0.330 2.391 1.00 3.50 C ATOM 349 CG ARG A 20 -9.775 0.497 3.727 1.00 4.14 C ATOM 350 CD ARG A 20 -9.185 1.646 4.532 1.00 5.00 C ATOM 351 NE ARG A 20 -9.745 1.717 5.881 1.00 5.53 N ATOM 352 CZ ARG A 20 -9.560 0.788 6.814 1.00 6.35 C ATOM 353 NH1 ARG A 20 -8.802 -0.270 6.564 1.00 6.73 N ATOM 354 NH2 ARG A 20 -10.125 0.921 8.005 1.00 7.07 N ATOM 0 H ARG A 20 -7.852 -0.530 0.419 1.00 2.15 H new ATOM 0 HA ARG A 20 -9.545 -1.746 2.264 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -7.996 0.240 2.565 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.220 1.229 1.793 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -10.837 0.678 3.558 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -9.696 -0.427 4.299 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -8.103 1.526 4.595 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.372 2.586 4.012 1.00 5.00 H new ATOM 0 HE ARG A 20 -10.313 2.530 6.121 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -8.357 -0.375 5.652 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -8.663 -0.980 7.283 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -10.703 1.737 8.207 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -9.982 0.207 8.720 1.00 7.07 H new ATOM 368 N LEU A 21 -11.076 0.089 -0.007 1.00 3.12 N ATOM 369 CA LEU A 21 -12.370 0.349 -0.624 1.00 3.84 C ATOM 370 C LEU A 21 -12.790 -0.848 -1.476 1.00 4.24 C ATOM 371 O LEU A 21 -13.491 -0.698 -2.476 1.00 5.01 O ATOM 372 CB LEU A 21 -12.317 1.620 -1.485 1.00 4.12 C ATOM 373 CG LEU A 21 -12.200 2.941 -0.713 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.366 3.110 0.250 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.874 3.026 0.031 1.00 4.86 C ATOM 0 H LEU A 21 -10.287 0.531 -0.478 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.106 0.502 0.165 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.469 1.541 -2.165 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.216 1.658 -2.100 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.233 3.754 -1.438 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.261 4.053 0.786 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -14.302 3.112 -0.309 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.371 2.286 0.963 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -10.819 3.972 0.569 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.801 2.201 0.740 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.052 2.966 -0.682 1.00 4.86 H new ATOM 387 N LEU A 22 -12.347 -2.037 -1.066 1.00 4.08 N ATOM 388 CA LEU A 22 -12.660 -3.274 -1.774 1.00 4.88 C ATOM 389 C LEU A 22 -12.483 -3.091 -3.279 1.00 5.28 C ATOM 390 O LEU A 22 -13.229 -3.649 -4.084 1.00 6.01 O ATOM 391 CB LEU A 22 -14.088 -3.728 -1.443 1.00 5.46 C ATOM 392 CG LEU A 22 -14.458 -5.139 -1.914 1.00 6.32 C ATOM 393 CD1 LEU A 22 -13.575 -6.180 -1.240 1.00 6.78 C ATOM 394 CD2 LEU A 22 -15.928 -5.423 -1.636 1.00 7.00 C ATOM 0 H LEU A 22 -11.765 -2.167 -0.239 1.00 4.08 H new ATOM 0 HA LEU A 22 -11.968 -4.049 -1.445 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -14.226 -3.677 -0.363 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -14.788 -3.020 -1.888 1.00 5.46 H new ATOM 0 HG LEU A 22 -14.292 -5.197 -2.990 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -13.854 -7.174 -1.588 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -12.531 -5.988 -1.489 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -13.706 -6.124 -0.159 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -16.175 -6.429 -1.976 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -16.117 -5.345 -0.565 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -16.545 -4.699 -2.167 1.00 7.00 H new ATOM 406 N THR A 23 -11.484 -2.297 -3.650 1.00 5.18 N ATOM 407 CA THR A 23 -11.194 -2.023 -5.052 1.00 5.93 C ATOM 408 C THR A 23 -12.479 -1.762 -5.834 1.00 6.53 C ATOM 409 O THR A 23 -12.630 -2.193 -6.978 1.00 6.88 O ATOM 410 CB THR A 23 -10.404 -3.181 -5.699 1.00 6.18 C ATOM 411 OG1 THR A 23 -11.033 -4.433 -5.399 1.00 6.08 O ATOM 412 CG2 THR A 23 -8.963 -3.201 -5.207 1.00 6.65 C ATOM 0 H THR A 23 -10.858 -1.829 -2.994 1.00 5.18 H new ATOM 0 HA THR A 23 -10.576 -1.126 -5.088 1.00 5.93 H new ATOM 0 HB THR A 23 -10.399 -3.026 -6.778 1.00 6.18 H new ATOM 0 HG1 THR A 23 -11.985 -4.286 -5.220 1.00 6.08 H new ATOM 0 HG21 THR A 23 -8.429 -4.026 -5.678 1.00 6.65 H new ATOM 0 HG22 THR A 23 -8.477 -2.260 -5.465 1.00 6.65 H new ATOM 0 HG23 THR A 23 -8.950 -3.331 -4.125 1.00 6.65 H new ATOM 420 N ARG A 24 -13.405 -1.053 -5.202 1.00 6.98 N ATOM 421 CA ARG A 24 -14.683 -0.730 -5.824 1.00 7.85 C ATOM 422 C ARG A 24 -14.530 0.349 -6.895 1.00 8.62 C ATOM 423 O ARG A 24 -15.372 1.238 -7.010 1.00 9.31 O ATOM 424 CB ARG A 24 -15.684 -0.268 -4.764 1.00 8.36 C ATOM 425 CG ARG A 24 -16.126 -1.370 -3.817 1.00 8.60 C ATOM 426 CD ARG A 24 -17.081 -0.838 -2.760 1.00 9.15 C ATOM 427 NE ARG A 24 -18.232 -0.168 -3.361 1.00 9.58 N ATOM 428 CZ ARG A 24 -19.200 0.418 -2.667 1.00 10.04 C ATOM 429 NH1 ARG A 24 -19.172 0.402 -1.343 1.00 10.14 N ATOM 430 NH2 ARG A 24 -20.197 1.020 -3.299 1.00 10.63 N ATOM 0 H ARG A 24 -13.295 -0.689 -4.255 1.00 6.98 H new ATOM 0 HA ARG A 24 -15.054 -1.635 -6.306 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -15.238 0.540 -4.184 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -16.562 0.144 -5.262 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.612 -2.165 -4.382 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -15.253 -1.809 -3.334 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -17.425 -1.661 -2.133 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -16.553 -0.141 -2.110 1.00 9.15 H new ATOM 0 HE ARG A 24 -18.296 -0.149 -4.379 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -18.406 -0.061 -0.855 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -19.917 0.853 -0.812 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -20.221 1.033 -4.319 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -20.941 1.470 -2.766 1.00 10.63 H new ATOM 444 N LEU A 25 -13.471 0.259 -7.686 1.00 8.76 N ATOM 445 CA LEU A 25 -13.238 1.224 -8.751 1.00 9.72 C ATOM 446 C LEU A 25 -14.301 1.078 -9.836 1.00 10.28 C ATOM 447 O LEU A 25 -14.793 -0.054 -10.027 1.00 10.67 O ATOM 448 CB LEU A 25 -11.838 1.044 -9.349 1.00 10.09 C ATOM 449 CG LEU A 25 -10.689 1.612 -8.509 1.00 10.22 C ATOM 450 CD1 LEU A 25 -10.703 1.036 -7.101 1.00 10.59 C ATOM 451 CD2 LEU A 25 -9.351 1.338 -9.184 1.00 10.43 C ATOM 452 OXT LEU A 25 -14.636 2.095 -10.481 1.00 10.54 O ATOM 0 H LEU A 25 -12.761 -0.470 -7.611 1.00 8.76 H new ATOM 0 HA LEU A 25 -13.303 2.226 -8.328 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -11.661 -0.020 -9.504 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -11.817 1.517 -10.331 1.00 10.09 H new ATOM 0 HG LEU A 25 -10.827 2.690 -8.433 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -9.877 1.457 -6.528 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -11.646 1.286 -6.615 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -10.596 -0.048 -7.150 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -8.545 1.748 -8.575 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -9.212 0.262 -9.293 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -9.337 1.808 -10.168 1.00 10.43 H new TER 464 LEU A 25