USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 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 Set 1.1: A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 THR OG1 : rot 69:sc= 0.981 USER MOD Single : A 1 HIS :FLIP no HD1:sc= -0.65 F(o=-1.4,f=-0.65) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.0974 (180deg=-0.385) USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= -0.032 (180deg=-0.246) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 131:sc= -3.47! (180deg=-6.3!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.628 -6.806 8.397 1.00 8.18 N ATOM 2 CA HIS A 1 7.292 -5.681 9.106 1.00 7.79 C ATOM 3 C HIS A 1 8.521 -5.201 8.335 1.00 6.88 C ATOM 4 O HIS A 1 9.605 -5.077 8.899 1.00 6.75 O ATOM 5 CB HIS A 1 7.700 -6.157 10.506 1.00 8.46 C ATOM 6 CG HIS A 1 8.333 -5.089 11.351 1.00 9.04 C ATOM 7 ND1 HIS A 1 8.504 -3.763 11.128 1.00 9.43 N flip ATOM 8 CD2 HIS A 1 8.874 -5.338 12.595 1.00 9.56 C flip ATOM 9 CE1 HIS A 1 9.138 -3.243 12.228 1.00 10.13 C flip ATOM 10 NE2 HIS A 1 9.349 -4.213 13.099 1.00 10.21 N flip ATOM 0 H1 HIS A 1 5.796 -7.115 8.939 1.00 8.18 H new ATOM 0 H2 HIS A 1 6.328 -6.492 7.452 1.00 8.18 H new ATOM 0 H3 HIS A 1 7.294 -7.599 8.303 1.00 8.18 H new ATOM 0 HA HIS A 1 6.599 -4.843 9.183 1.00 7.79 H new ATOM 0 HB2 HIS A 1 6.818 -6.539 11.021 1.00 8.46 H new ATOM 0 HB3 HIS A 1 8.397 -6.989 10.407 1.00 8.46 H new ATOM 0 HD2 HIS A 1 8.905 -6.302 13.081 1.00 9.56 H new ATOM 0 HE1 HIS A 1 9.419 -2.209 12.360 1.00 10.13 H new ATOM 0 HE2 HIS A 1 9.802 -4.111 14.007 1.00 10.21 H new ATOM 21 N VAL A 2 8.341 -4.937 7.044 1.00 6.57 N ATOM 22 CA VAL A 2 9.438 -4.478 6.198 1.00 6.00 C ATOM 23 C VAL A 2 10.242 -3.371 6.875 1.00 5.36 C ATOM 24 O VAL A 2 9.688 -2.347 7.283 1.00 5.72 O ATOM 25 CB VAL A 2 8.919 -3.966 4.836 1.00 6.61 C ATOM 26 CG1 VAL A 2 8.366 -5.116 4.006 1.00 6.96 C ATOM 27 CG2 VAL A 2 7.857 -2.890 5.030 1.00 7.14 C ATOM 0 H VAL A 2 7.447 -5.033 6.562 1.00 6.57 H new ATOM 0 HA VAL A 2 10.088 -5.338 6.034 1.00 6.00 H new ATOM 0 HB VAL A 2 9.758 -3.524 4.299 1.00 6.61 H new ATOM 0 HG11 VAL A 2 8.005 -4.735 3.051 1.00 6.96 H new ATOM 0 HG12 VAL A 2 9.153 -5.849 3.830 1.00 6.96 H new ATOM 0 HG13 VAL A 2 7.543 -5.589 4.542 1.00 6.96 H new ATOM 0 HG21 VAL A 2 7.507 -2.545 4.057 1.00 7.14 H new ATOM 0 HG22 VAL A 2 7.019 -3.303 5.592 1.00 7.14 H new ATOM 0 HG23 VAL A 2 8.285 -2.052 5.580 1.00 7.14 H new ATOM 37 N ASP A 3 11.550 -3.589 6.991 1.00 4.80 N ATOM 38 CA ASP A 3 12.444 -2.621 7.615 1.00 4.57 C ATOM 39 C ASP A 3 12.304 -1.259 6.948 1.00 3.91 C ATOM 40 O ASP A 3 12.273 -0.224 7.612 1.00 4.19 O ATOM 41 CB ASP A 3 13.897 -3.096 7.508 1.00 4.92 C ATOM 42 CG ASP A 3 14.111 -4.470 8.117 1.00 5.34 C ATOM 43 OD1 ASP A 3 14.850 -4.572 9.121 1.00 5.78 O ATOM 44 OD2 ASP A 3 13.530 -5.445 7.591 1.00 5.56 O ATOM 0 H ASP A 3 12.015 -4.434 6.658 1.00 4.80 H new ATOM 0 HA ASP A 3 12.171 -2.532 8.666 1.00 4.57 H new ATOM 0 HB2 ASP A 3 14.191 -3.118 6.459 1.00 4.92 H new ATOM 0 HB3 ASP A 3 14.548 -2.377 8.006 1.00 4.92 H new ATOM 49 N LYS A 4 12.224 -1.274 5.624 1.00 3.50 N ATOM 50 CA LYS A 4 12.094 -0.048 4.854 1.00 3.23 C ATOM 51 C LYS A 4 11.470 -0.342 3.494 1.00 2.56 C ATOM 52 O LYS A 4 12.076 -0.103 2.450 1.00 2.97 O ATOM 53 CB LYS A 4 13.466 0.616 4.684 1.00 3.82 C ATOM 54 CG LYS A 4 13.400 2.057 4.200 1.00 4.30 C ATOM 55 CD LYS A 4 12.665 2.946 5.195 1.00 4.96 C ATOM 56 CE LYS A 4 12.710 4.409 4.783 1.00 5.64 C ATOM 57 NZ LYS A 4 14.105 4.923 4.707 1.00 6.36 N ATOM 0 H LYS A 4 12.247 -2.125 5.062 1.00 3.50 H new ATOM 0 HA LYS A 4 11.440 0.638 5.392 1.00 3.23 H new ATOM 0 HB2 LYS A 4 13.993 0.588 5.638 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.056 0.033 3.977 1.00 3.82 H new ATOM 0 HG2 LYS A 4 14.410 2.437 4.047 1.00 4.30 H new ATOM 0 HG3 LYS A 4 12.896 2.095 3.234 1.00 4.30 H new ATOM 0 HD2 LYS A 4 11.627 2.622 5.275 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.111 2.832 6.183 1.00 4.96 H new ATOM 0 HE2 LYS A 4 12.226 4.528 3.813 1.00 5.64 H new ATOM 0 HE3 LYS A 4 12.142 5.005 5.498 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 14.092 5.963 4.693 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 14.642 4.595 5.535 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 14.558 4.571 3.839 1.00 6.36 H new ATOM 71 N LYS A 5 10.253 -0.878 3.523 1.00 2.10 N ATOM 72 CA LYS A 5 9.531 -1.224 2.302 1.00 1.83 C ATOM 73 C LYS A 5 10.201 -2.399 1.595 1.00 1.47 C ATOM 74 O LYS A 5 11.330 -2.767 1.917 1.00 1.71 O ATOM 75 CB LYS A 5 9.452 -0.024 1.349 1.00 2.52 C ATOM 76 CG LYS A 5 8.923 1.247 1.996 1.00 3.17 C ATOM 77 CD LYS A 5 8.854 2.395 0.999 1.00 3.80 C ATOM 78 CE LYS A 5 8.311 3.663 1.641 1.00 4.60 C ATOM 79 NZ LYS A 5 9.171 4.131 2.762 1.00 5.23 N ATOM 0 H LYS A 5 9.744 -1.083 4.383 1.00 2.10 H new ATOM 0 HA LYS A 5 8.518 -1.510 2.587 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.445 0.172 0.946 1.00 2.52 H new ATOM 0 HB3 LYS A 5 8.811 -0.284 0.506 1.00 2.52 H new ATOM 0 HG2 LYS A 5 7.931 1.061 2.407 1.00 3.17 H new ATOM 0 HG3 LYS A 5 9.567 1.527 2.830 1.00 3.17 H new ATOM 0 HD2 LYS A 5 9.848 2.588 0.596 1.00 3.80 H new ATOM 0 HD3 LYS A 5 8.219 2.111 0.160 1.00 3.80 H new ATOM 0 HE2 LYS A 5 8.237 4.448 0.888 1.00 4.60 H new ATOM 0 HE3 LYS A 5 7.302 3.479 2.010 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 8.899 5.099 3.027 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 9.048 3.501 3.580 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 10.167 4.120 2.463 1.00 5.23 H new ATOM 93 N VAL A 6 9.497 -2.980 0.635 1.00 1.55 N ATOM 94 CA VAL A 6 10.015 -4.112 -0.123 1.00 1.78 C ATOM 95 C VAL A 6 9.333 -4.165 -1.486 1.00 1.59 C ATOM 96 O VAL A 6 8.936 -5.223 -1.965 1.00 2.17 O ATOM 97 CB VAL A 6 9.802 -5.446 0.633 1.00 2.51 C ATOM 98 CG1 VAL A 6 8.319 -5.784 0.745 1.00 3.26 C ATOM 99 CG2 VAL A 6 10.572 -6.579 -0.036 1.00 3.03 C ATOM 0 H VAL A 6 8.560 -2.685 0.360 1.00 1.55 H new ATOM 0 HA VAL A 6 11.088 -3.975 -0.254 1.00 1.78 H new ATOM 0 HB VAL A 6 10.192 -5.324 1.643 1.00 2.51 H new ATOM 0 HG11 VAL A 6 8.200 -6.726 1.280 1.00 3.26 H new ATOM 0 HG12 VAL A 6 7.805 -4.991 1.288 1.00 3.26 H new ATOM 0 HG13 VAL A 6 7.891 -5.877 -0.253 1.00 3.26 H new ATOM 0 HG21 VAL A 6 10.406 -7.506 0.514 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.225 -6.699 -1.062 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.636 -6.344 -0.038 1.00 3.03 H new ATOM 109 N ALA A 7 9.198 -2.988 -2.093 1.00 1.19 N ATOM 110 CA ALA A 7 8.556 -2.844 -3.397 1.00 1.43 C ATOM 111 C ALA A 7 7.050 -3.049 -3.277 1.00 1.25 C ATOM 112 O ALA A 7 6.266 -2.138 -3.555 1.00 1.76 O ATOM 113 CB ALA A 7 9.154 -3.814 -4.407 1.00 1.84 C ATOM 0 H ALA A 7 9.530 -2.109 -1.696 1.00 1.19 H new ATOM 0 HA ALA A 7 8.737 -1.831 -3.756 1.00 1.43 H new ATOM 0 HB1 ALA A 7 8.659 -3.687 -5.370 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.220 -3.613 -4.517 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.012 -4.837 -4.058 1.00 1.84 H new ATOM 119 N ASP A 8 6.649 -4.237 -2.835 1.00 0.98 N ATOM 120 CA ASP A 8 5.236 -4.539 -2.659 1.00 1.22 C ATOM 121 C ASP A 8 4.565 -3.419 -1.881 1.00 1.07 C ATOM 122 O ASP A 8 3.496 -2.934 -2.250 1.00 1.30 O ATOM 123 CB ASP A 8 5.049 -5.866 -1.917 1.00 1.48 C ATOM 124 CG ASP A 8 5.566 -7.057 -2.702 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.487 -7.741 -2.208 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.049 -7.306 -3.811 1.00 2.85 O ATOM 0 H ASP A 8 7.280 -5.001 -2.594 1.00 0.98 H new ATOM 0 HA ASP A 8 4.778 -4.627 -3.644 1.00 1.22 H new ATOM 0 HB2 ASP A 8 5.565 -5.817 -0.958 1.00 1.48 H new ATOM 0 HB3 ASP A 8 3.990 -6.011 -1.702 1.00 1.48 H new ATOM 131 N LYS A 9 5.209 -2.999 -0.802 1.00 0.92 N ATOM 132 CA LYS A 9 4.675 -1.930 0.024 1.00 1.12 C ATOM 133 C LYS A 9 4.339 -0.719 -0.837 1.00 1.02 C ATOM 134 O LYS A 9 3.271 -0.123 -0.697 1.00 1.60 O ATOM 135 CB LYS A 9 5.664 -1.548 1.129 1.00 1.40 C ATOM 136 CG LYS A 9 5.101 -0.534 2.113 1.00 2.18 C ATOM 137 CD LYS A 9 5.866 -0.537 3.427 1.00 2.82 C ATOM 138 CE LYS A 9 5.277 0.454 4.417 1.00 3.48 C ATOM 139 NZ LYS A 9 6.014 0.456 5.712 1.00 4.01 N ATOM 0 H LYS A 9 6.098 -3.381 -0.480 1.00 0.92 H new ATOM 0 HA LYS A 9 3.761 -2.286 0.499 1.00 1.12 H new ATOM 0 HB2 LYS A 9 5.958 -2.447 1.671 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.567 -1.141 0.674 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.141 0.462 1.671 1.00 2.18 H new ATOM 0 HG3 LYS A 9 4.051 -0.756 2.303 1.00 2.18 H new ATOM 0 HD2 LYS A 9 5.847 -1.538 3.858 1.00 2.82 H new ATOM 0 HD3 LYS A 9 6.911 -0.290 3.241 1.00 2.82 H new ATOM 0 HE2 LYS A 9 5.300 1.455 3.985 1.00 3.48 H new ATOM 0 HE3 LYS A 9 4.230 0.208 4.596 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 5.579 1.146 6.358 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 5.971 -0.492 6.138 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.007 0.716 5.546 1.00 4.01 H new ATOM 153 N VAL A 10 5.239 -0.378 -1.752 1.00 0.73 N ATOM 154 CA VAL A 10 5.010 0.743 -2.649 1.00 0.90 C ATOM 155 C VAL A 10 3.722 0.516 -3.423 1.00 0.94 C ATOM 156 O VAL A 10 2.911 1.429 -3.592 1.00 1.11 O ATOM 157 CB VAL A 10 6.176 0.940 -3.640 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.911 2.128 -4.554 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.490 1.116 -2.891 1.00 1.71 C ATOM 0 H VAL A 10 6.128 -0.859 -1.890 1.00 0.73 H new ATOM 0 HA VAL A 10 4.935 1.645 -2.041 1.00 0.90 H new ATOM 0 HB VAL A 10 6.254 0.047 -4.260 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.746 2.249 -5.245 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.995 1.955 -5.119 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.803 3.032 -3.954 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.301 1.254 -3.606 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.425 1.990 -2.243 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.686 0.230 -2.287 1.00 1.71 H new ATOM 169 N LEU A 11 3.530 -0.722 -3.869 1.00 1.01 N ATOM 170 CA LEU A 11 2.327 -1.080 -4.603 1.00 1.36 C ATOM 171 C LEU A 11 1.099 -0.771 -3.760 1.00 1.43 C ATOM 172 O LEU A 11 0.153 -0.148 -4.230 1.00 1.92 O ATOM 173 CB LEU A 11 2.342 -2.559 -4.997 1.00 1.65 C ATOM 174 CG LEU A 11 1.061 -3.065 -5.669 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.741 -2.246 -6.910 1.00 2.69 C ATOM 176 CD2 LEU A 11 1.198 -4.540 -6.021 1.00 2.62 C ATOM 0 H LEU A 11 4.190 -1.488 -3.735 1.00 1.01 H new ATOM 0 HA LEU A 11 2.293 -0.490 -5.519 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.180 -2.731 -5.672 1.00 1.65 H new ATOM 0 HB3 LEU A 11 2.525 -3.155 -4.103 1.00 1.65 H new ATOM 0 HG LEU A 11 0.235 -2.950 -4.967 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -0.172 -2.624 -7.370 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.601 -1.202 -6.631 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.564 -2.325 -7.620 1.00 2.69 H new ATOM 0 HD21 LEU A 11 0.281 -4.887 -6.498 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.036 -4.675 -6.705 1.00 2.62 H new ATOM 0 HD23 LEU A 11 1.375 -5.116 -5.113 1.00 2.62 H new ATOM 188 N LEU A 12 1.127 -1.186 -2.503 1.00 1.31 N ATOM 189 CA LEU A 12 0.013 -0.919 -1.605 1.00 1.58 C ATOM 190 C LEU A 12 -0.167 0.584 -1.440 1.00 1.48 C ATOM 191 O LEU A 12 -1.287 1.094 -1.432 1.00 1.77 O ATOM 192 CB LEU A 12 0.229 -1.576 -0.236 1.00 1.75 C ATOM 193 CG LEU A 12 0.009 -3.093 -0.187 1.00 2.21 C ATOM 194 CD1 LEU A 12 1.039 -3.823 -1.037 1.00 2.77 C ATOM 195 CD2 LEU A 12 0.055 -3.590 1.250 1.00 2.77 C ATOM 0 H LEU A 12 1.900 -1.704 -2.084 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.888 -1.348 -2.044 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.246 -1.364 0.092 1.00 1.75 H new ATOM 0 HB3 LEU A 12 -0.443 -1.106 0.483 1.00 1.75 H new ATOM 0 HG LEU A 12 -0.978 -3.305 -0.598 1.00 2.21 H new ATOM 0 HD11 LEU A 12 0.859 -4.897 -0.984 1.00 2.77 H new ATOM 0 HD12 LEU A 12 0.957 -3.492 -2.072 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.040 -3.604 -0.664 1.00 2.77 H new ATOM 0 HD21 LEU A 12 -0.103 -4.668 1.267 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.028 -3.359 1.684 1.00 2.77 H new ATOM 0 HD23 LEU A 12 -0.727 -3.100 1.830 1.00 2.77 H new ATOM 207 N LEU A 13 0.947 1.290 -1.309 1.00 1.19 N ATOM 208 CA LEU A 13 0.923 2.736 -1.139 1.00 1.27 C ATOM 209 C LEU A 13 0.285 3.435 -2.339 1.00 1.16 C ATOM 210 O LEU A 13 -0.450 4.408 -2.173 1.00 1.51 O ATOM 211 CB LEU A 13 2.339 3.267 -0.903 1.00 1.35 C ATOM 212 CG LEU A 13 2.993 2.806 0.405 1.00 1.75 C ATOM 213 CD1 LEU A 13 4.426 3.312 0.496 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.183 3.277 1.606 1.00 2.26 C ATOM 0 H LEU A 13 1.882 0.883 -1.317 1.00 1.19 H new ATOM 0 HA LEU A 13 0.310 2.957 -0.265 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.970 2.958 -1.736 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.309 4.357 -0.913 1.00 1.35 H new ATOM 0 HG LEU A 13 3.013 1.716 0.411 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.872 2.974 1.431 1.00 2.27 H new ATOM 0 HD12 LEU A 13 5.003 2.923 -0.343 1.00 2.27 H new ATOM 0 HD13 LEU A 13 4.430 4.402 0.465 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.664 2.940 2.524 1.00 2.26 H new ATOM 0 HD22 LEU A 13 2.129 4.366 1.604 1.00 2.26 H new ATOM 0 HD23 LEU A 13 1.176 2.863 1.551 1.00 2.26 H new ATOM 226 N LYS A 14 0.561 2.948 -3.546 1.00 1.02 N ATOM 227 CA LYS A 14 -0.006 3.564 -4.748 1.00 1.30 C ATOM 228 C LYS A 14 -1.481 3.204 -4.924 1.00 1.38 C ATOM 229 O LYS A 14 -2.090 3.535 -5.942 1.00 1.81 O ATOM 230 CB LYS A 14 0.788 3.179 -6.001 1.00 1.67 C ATOM 231 CG LYS A 14 0.859 1.683 -6.260 1.00 2.27 C ATOM 232 CD LYS A 14 1.681 1.350 -7.501 1.00 2.79 C ATOM 233 CE LYS A 14 1.035 1.871 -8.778 1.00 3.38 C ATOM 234 NZ LYS A 14 1.066 3.357 -8.860 1.00 3.82 N ATOM 0 H LYS A 14 1.163 2.143 -3.720 1.00 1.02 H new ATOM 0 HA LYS A 14 0.065 4.643 -4.615 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.337 3.665 -6.866 1.00 1.67 H new ATOM 0 HB3 LYS A 14 1.802 3.569 -5.909 1.00 1.67 H new ATOM 0 HG2 LYS A 14 1.296 1.187 -5.393 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.150 1.288 -6.378 1.00 2.27 H new ATOM 0 HD2 LYS A 14 2.678 1.779 -7.400 1.00 2.79 H new ATOM 0 HD3 LYS A 14 1.804 0.269 -7.573 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.551 1.451 -9.641 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.002 1.528 -8.826 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 1.427 3.646 -9.792 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 0.105 3.732 -8.730 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 1.688 3.733 -8.116 1.00 3.82 H new ATOM 248 N GLN A 15 -2.052 2.540 -3.926 1.00 1.34 N ATOM 249 CA GLN A 15 -3.458 2.150 -3.967 1.00 1.58 C ATOM 250 C GLN A 15 -3.963 1.810 -2.569 1.00 1.07 C ATOM 251 O GLN A 15 -4.679 0.829 -2.370 1.00 1.07 O ATOM 252 CB GLN A 15 -3.672 0.970 -4.923 1.00 2.44 C ATOM 253 CG GLN A 15 -2.612 -0.112 -4.824 1.00 3.03 C ATOM 254 CD GLN A 15 -2.980 -1.359 -5.603 1.00 3.39 C ATOM 255 OE1 GLN A 15 -3.279 -1.296 -6.795 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.947 -2.504 -4.938 1.00 3.48 N ATOM 0 H GLN A 15 -1.563 2.259 -3.076 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.033 2.997 -4.342 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -4.647 0.527 -4.722 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -3.697 1.346 -5.946 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.664 0.278 -5.195 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.461 -0.373 -3.777 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.694 -2.513 -3.950 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -3.175 -3.377 -5.414 1.00 3.48 H new ATOM 265 N LEU A 16 -3.594 2.643 -1.601 1.00 1.29 N ATOM 266 CA LEU A 16 -4.014 2.444 -0.220 1.00 1.69 C ATOM 267 C LEU A 16 -5.526 2.599 -0.103 1.00 1.44 C ATOM 268 O LEU A 16 -6.221 1.719 0.413 1.00 1.64 O ATOM 269 CB LEU A 16 -3.314 3.454 0.695 1.00 2.52 C ATOM 270 CG LEU A 16 -3.629 3.308 2.186 1.00 3.33 C ATOM 271 CD1 LEU A 16 -3.056 2.007 2.730 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.092 4.501 2.965 1.00 3.88 C ATOM 0 H LEU A 16 -3.005 3.462 -1.748 1.00 1.29 H new ATOM 0 HA LEU A 16 -3.737 1.436 0.088 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.237 3.360 0.556 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.590 4.460 0.378 1.00 2.52 H new ATOM 0 HG LEU A 16 -4.712 3.280 2.308 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -3.290 1.922 3.791 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -3.492 1.165 2.193 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -1.974 2.002 2.596 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -3.325 4.380 4.023 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.011 4.563 2.837 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.554 5.416 2.594 1.00 3.88 H new ATOM 284 N ARG A 17 -6.032 3.722 -0.601 1.00 1.58 N ATOM 285 CA ARG A 17 -7.462 3.988 -0.567 1.00 2.19 C ATOM 286 C ARG A 17 -8.194 2.949 -1.409 1.00 1.89 C ATOM 287 O ARG A 17 -9.221 2.409 -1.005 1.00 2.35 O ATOM 288 CB ARG A 17 -7.766 5.398 -1.082 1.00 2.89 C ATOM 289 CG ARG A 17 -9.227 5.799 -0.924 1.00 3.35 C ATOM 290 CD ARG A 17 -9.509 7.165 -1.535 1.00 4.06 C ATOM 291 NE ARG A 17 -8.755 8.239 -0.884 1.00 4.71 N ATOM 292 CZ ARG A 17 -8.964 8.649 0.364 1.00 5.51 C ATOM 293 NH1 ARG A 17 -9.913 8.089 1.100 1.00 5.81 N ATOM 294 NH2 ARG A 17 -8.226 9.624 0.871 1.00 6.32 N ATOM 0 H ARG A 17 -5.474 4.459 -1.031 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.806 3.924 0.465 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -7.141 6.114 -0.548 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -7.492 5.459 -2.135 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -9.862 5.051 -1.398 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -9.487 5.814 0.134 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -9.260 7.143 -2.596 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -10.575 7.379 -1.462 1.00 4.06 H new ATOM 0 HE ARG A 17 -8.023 8.702 -1.422 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -10.486 7.341 0.710 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -10.070 8.406 2.057 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -7.498 10.060 0.305 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -8.385 9.939 1.828 1.00 6.32 H new ATOM 308 N ILE A 18 -7.638 2.659 -2.577 1.00 1.49 N ATOM 309 CA ILE A 18 -8.221 1.667 -3.468 1.00 1.87 C ATOM 310 C ILE A 18 -8.308 0.315 -2.766 1.00 1.67 C ATOM 311 O ILE A 18 -9.310 -0.389 -2.873 1.00 2.25 O ATOM 312 CB ILE A 18 -7.396 1.522 -4.765 1.00 2.26 C ATOM 313 CG1 ILE A 18 -7.363 2.853 -5.525 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.964 0.413 -5.643 1.00 3.01 C ATOM 315 CD1 ILE A 18 -6.534 2.813 -6.792 1.00 3.38 C ATOM 0 H ILE A 18 -6.786 3.096 -2.929 1.00 1.49 H new ATOM 0 HA ILE A 18 -9.222 2.007 -3.733 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.375 1.251 -4.498 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -8.383 3.141 -5.778 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.967 3.627 -4.867 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.368 0.327 -6.552 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.935 -0.532 -5.100 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.995 0.649 -5.906 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -6.559 3.790 -7.274 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.504 2.556 -6.545 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.942 2.064 -7.470 1.00 3.38 H new ATOM 327 N MET A 19 -7.247 -0.035 -2.040 1.00 1.23 N ATOM 328 CA MET A 19 -7.195 -1.298 -1.309 1.00 1.79 C ATOM 329 C MET A 19 -8.293 -1.367 -0.253 1.00 2.13 C ATOM 330 O MET A 19 -9.102 -2.297 -0.240 1.00 2.78 O ATOM 331 CB MET A 19 -5.826 -1.475 -0.650 1.00 2.11 C ATOM 332 CG MET A 19 -5.760 -2.644 0.321 1.00 2.73 C ATOM 333 SD MET A 19 -6.231 -4.210 -0.437 1.00 3.57 S ATOM 334 CE MET A 19 -6.018 -5.329 0.946 1.00 4.32 C ATOM 0 H MET A 19 -6.411 0.541 -1.943 1.00 1.23 H new ATOM 0 HA MET A 19 -7.355 -2.106 -2.023 1.00 1.79 H new ATOM 0 HB2 MET A 19 -5.075 -1.617 -1.427 1.00 2.11 H new ATOM 0 HB3 MET A 19 -5.567 -0.559 -0.119 1.00 2.11 H new ATOM 0 HG2 MET A 19 -4.747 -2.726 0.715 1.00 2.73 H new ATOM 0 HG3 MET A 19 -6.416 -2.444 1.168 1.00 2.73 H new ATOM 0 HE1 MET A 19 -6.271 -6.343 0.636 1.00 4.32 H new ATOM 0 HE2 MET A 19 -4.981 -5.300 1.281 1.00 4.32 H new ATOM 0 HE3 MET A 19 -6.672 -5.026 1.764 1.00 4.32 H new ATOM 344 N ARG A 20 -8.333 -0.375 0.632 1.00 2.15 N ATOM 345 CA ARG A 20 -9.362 -0.356 1.664 1.00 2.94 C ATOM 346 C ARG A 20 -10.724 -0.417 0.991 1.00 3.25 C ATOM 347 O ARG A 20 -11.587 -1.210 1.375 1.00 3.90 O ATOM 348 CB ARG A 20 -9.244 0.881 2.560 1.00 3.50 C ATOM 349 CG ARG A 20 -9.399 2.198 1.824 1.00 4.14 C ATOM 350 CD ARG A 20 -9.201 3.382 2.755 1.00 5.00 C ATOM 351 NE ARG A 20 -7.858 3.395 3.332 1.00 5.53 N ATOM 352 CZ ARG A 20 -7.421 4.318 4.183 1.00 6.35 C ATOM 353 NH1 ARG A 20 -8.213 5.312 4.548 1.00 6.73 N ATOM 354 NH2 ARG A 20 -6.192 4.244 4.673 1.00 7.07 N ATOM 0 H ARG A 20 -7.681 0.409 0.656 1.00 2.15 H new ATOM 0 HA ARG A 20 -9.233 -1.222 2.313 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.001 0.823 3.342 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -8.273 0.866 3.055 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -8.676 2.249 1.010 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.390 2.250 1.373 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -9.371 4.309 2.207 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.941 3.344 3.555 1.00 5.00 H new ATOM 0 HE ARG A 20 -7.216 2.649 3.065 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -9.161 5.371 4.176 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -7.876 6.019 5.201 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -5.578 3.477 4.397 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -5.860 4.954 5.326 1.00 7.07 H new ATOM 368 N LEU A 21 -10.885 0.382 -0.063 1.00 3.12 N ATOM 369 CA LEU A 21 -12.120 0.387 -0.841 1.00 3.84 C ATOM 370 C LEU A 21 -12.202 -0.885 -1.681 1.00 4.24 C ATOM 371 O LEU A 21 -12.811 -0.913 -2.750 1.00 5.01 O ATOM 372 CB LEU A 21 -12.176 1.621 -1.745 1.00 4.12 C ATOM 373 CG LEU A 21 -12.229 2.965 -1.013 1.00 4.38 C ATOM 374 CD1 LEU A 21 -12.131 4.114 -2.005 1.00 5.02 C ATOM 375 CD2 LEU A 21 -13.507 3.077 -0.192 1.00 4.86 C ATOM 0 H LEU A 21 -10.175 1.034 -0.397 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.969 0.421 -0.158 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.302 1.614 -2.396 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.053 1.541 -2.388 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.378 3.021 -0.334 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -12.170 5.062 -1.469 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.190 4.044 -2.551 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -12.963 4.060 -2.708 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.527 4.039 0.321 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -14.371 3.000 -0.852 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -13.539 2.273 0.543 1.00 4.86 H new ATOM 387 N LEU A 22 -11.574 -1.934 -1.171 1.00 4.08 N ATOM 388 CA LEU A 22 -11.538 -3.228 -1.822 1.00 4.88 C ATOM 389 C LEU A 22 -11.259 -4.283 -0.764 1.00 5.28 C ATOM 390 O LEU A 22 -10.521 -5.243 -0.979 1.00 6.01 O ATOM 391 CB LEU A 22 -10.458 -3.248 -2.912 1.00 5.46 C ATOM 392 CG LEU A 22 -10.472 -4.475 -3.827 1.00 6.32 C ATOM 393 CD1 LEU A 22 -11.809 -4.590 -4.546 1.00 6.78 C ATOM 394 CD2 LEU A 22 -9.329 -4.400 -4.829 1.00 7.00 C ATOM 0 H LEU A 22 -11.071 -1.907 -0.284 1.00 4.08 H new ATOM 0 HA LEU A 22 -12.494 -3.434 -2.304 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -10.570 -2.355 -3.527 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -9.481 -3.184 -2.433 1.00 5.46 H new ATOM 0 HG LEU A 22 -10.336 -5.366 -3.214 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -11.800 -5.468 -5.192 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -12.609 -4.687 -3.812 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -11.976 -3.697 -5.149 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -9.351 -5.279 -5.473 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -9.437 -3.502 -5.437 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -8.379 -4.365 -4.295 1.00 7.00 H new ATOM 406 N THR A 23 -11.867 -4.075 0.398 1.00 5.18 N ATOM 407 CA THR A 23 -11.715 -4.979 1.526 1.00 5.93 C ATOM 408 C THR A 23 -13.010 -5.033 2.333 1.00 6.53 C ATOM 409 O THR A 23 -13.561 -6.107 2.546 1.00 6.88 O ATOM 410 CB THR A 23 -10.559 -4.536 2.450 1.00 6.18 C ATOM 411 OG1 THR A 23 -9.388 -4.250 1.674 1.00 6.08 O ATOM 412 CG2 THR A 23 -10.236 -5.619 3.471 1.00 6.65 C ATOM 0 H THR A 23 -12.476 -3.278 0.582 1.00 5.18 H new ATOM 0 HA THR A 23 -11.484 -5.967 1.129 1.00 5.93 H new ATOM 0 HB THR A 23 -10.875 -3.637 2.978 1.00 6.18 H new ATOM 0 HG1 THR A 23 -9.540 -3.444 1.138 1.00 6.08 H new ATOM 0 HG21 THR A 23 -9.419 -5.284 4.110 1.00 6.65 H new ATOM 0 HG22 THR A 23 -11.117 -5.818 4.082 1.00 6.65 H new ATOM 0 HG23 THR A 23 -9.941 -6.531 2.953 1.00 6.65 H new ATOM 420 N ARG A 24 -13.488 -3.853 2.751 1.00 6.98 N ATOM 421 CA ARG A 24 -14.736 -3.706 3.522 1.00 7.85 C ATOM 422 C ARG A 24 -14.621 -2.533 4.492 1.00 8.62 C ATOM 423 O ARG A 24 -15.614 -1.887 4.823 1.00 9.31 O ATOM 424 CB ARG A 24 -15.118 -4.987 4.286 1.00 8.36 C ATOM 425 CG ARG A 24 -14.101 -5.432 5.329 1.00 8.60 C ATOM 426 CD ARG A 24 -14.374 -4.775 6.671 1.00 9.15 C ATOM 427 NE ARG A 24 -15.695 -5.130 7.187 1.00 9.58 N ATOM 428 CZ ARG A 24 -16.261 -4.548 8.238 1.00 10.04 C ATOM 429 NH1 ARG A 24 -15.641 -3.556 8.857 1.00 10.14 N ATOM 430 NH2 ARG A 24 -17.457 -4.943 8.652 1.00 10.63 N ATOM 0 H ARG A 24 -13.019 -2.967 2.564 1.00 6.98 H new ATOM 0 HA ARG A 24 -15.532 -3.513 2.803 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -16.077 -4.828 4.778 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -15.258 -5.794 3.567 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -14.136 -6.516 5.437 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -13.096 -5.178 4.993 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -13.610 -5.078 7.387 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -14.302 -3.692 6.568 1.00 9.15 H new ATOM 0 HE ARG A 24 -16.213 -5.869 6.711 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -14.729 -3.239 8.527 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -16.075 -3.108 9.664 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -17.943 -5.695 8.163 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -17.891 -4.495 9.459 1.00 10.63 H new ATOM 444 N LEU A 25 -13.394 -2.272 4.940 1.00 8.76 N ATOM 445 CA LEU A 25 -13.115 -1.182 5.876 1.00 9.72 C ATOM 446 C LEU A 25 -13.824 -1.416 7.214 1.00 10.28 C ATOM 447 O LEU A 25 -13.320 -2.237 8.012 1.00 10.67 O ATOM 448 CB LEU A 25 -13.522 0.176 5.283 1.00 10.09 C ATOM 449 CG LEU A 25 -12.952 0.491 3.895 1.00 10.22 C ATOM 450 CD1 LEU A 25 -13.730 -0.243 2.812 1.00 10.59 C ATOM 451 CD2 LEU A 25 -12.962 1.992 3.639 1.00 10.43 C ATOM 452 OXT LEU A 25 -14.879 -0.793 7.455 1.00 10.54 O ATOM 0 H LEU A 25 -12.569 -2.806 4.667 1.00 8.76 H new ATOM 0 HA LEU A 25 -12.040 -1.166 6.054 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -14.610 0.216 5.227 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -13.209 0.961 5.971 1.00 10.09 H new ATOM 0 HG LEU A 25 -11.919 0.145 3.865 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -13.308 -0.004 1.836 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -13.665 -1.318 2.983 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -14.775 0.067 2.841 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -12.554 2.195 2.649 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -13.985 2.363 3.693 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -12.354 2.494 4.392 1.00 10.43 H new TER 464 LEU A 25