USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -6.28! C(o=-6.3!,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.84! K(o=-1.8!,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.462 -1.636 -0.266 1.00 0.00 N ATOM 2 CA GLY A 16 -12.564 -0.467 -1.185 1.00 0.00 C ATOM 3 C GLY A 16 -11.286 -0.352 -2.008 1.00 0.00 C ATOM 4 O GLY A 16 -10.241 -0.880 -1.627 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.424 -0.584 -1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.723 0.446 -0.612 1.00 0.00 H new ATOM 7 N PHE A 17 -11.376 0.340 -3.139 1.00 0.00 N ATOM 8 CA PHE A 17 -10.220 0.519 -4.010 1.00 0.00 C ATOM 9 C PHE A 17 -9.103 1.257 -3.280 1.00 0.00 C ATOM 10 O PHE A 17 -7.923 0.989 -3.501 1.00 0.00 O ATOM 11 CB PHE A 17 -10.623 1.305 -5.258 1.00 0.00 C ATOM 12 CG PHE A 17 -9.442 1.407 -6.192 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.206 0.399 -7.135 1.00 0.00 C ATOM 14 CD2 PHE A 17 -8.581 2.509 -6.116 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.110 0.492 -8.001 1.00 0.00 C ATOM 16 CE2 PHE A 17 -7.485 2.602 -6.982 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.250 1.594 -7.925 1.00 0.00 C ATOM 0 H PHE A 17 -12.232 0.784 -3.473 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.856 -0.466 -4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.455 0.810 -5.759 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.966 2.301 -4.978 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.870 -0.451 -7.194 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.763 3.287 -5.389 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.928 -0.286 -8.727 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.821 3.451 -6.923 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.405 1.667 -8.594 1.00 0.00 H new ATOM 27 N LYS A 18 -9.480 2.186 -2.409 1.00 0.00 N ATOM 28 CA LYS A 18 -8.499 2.952 -1.651 1.00 0.00 C ATOM 29 C LYS A 18 -7.913 2.097 -0.537 1.00 0.00 C ATOM 30 O LYS A 18 -6.729 2.202 -0.208 1.00 0.00 O ATOM 31 CB LYS A 18 -9.157 4.199 -1.052 1.00 0.00 C ATOM 32 CG LYS A 18 -9.563 5.170 -2.176 1.00 0.00 C ATOM 33 CD LYS A 18 -8.803 6.491 -2.021 1.00 0.00 C ATOM 34 CE LYS A 18 -9.076 7.382 -3.235 1.00 0.00 C ATOM 35 NZ LYS A 18 -8.180 8.573 -3.187 1.00 0.00 N ATOM 0 H LYS A 18 -10.452 2.426 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.698 3.257 -2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.034 3.914 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.467 4.691 -0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.346 4.727 -3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.637 5.352 -2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.115 6.997 -1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.734 6.299 -1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.907 6.823 -4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.119 7.698 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.364 9.180 -4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.362 9.109 -2.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.188 8.262 -3.201 1.00 0.00 H new ATOM 49 N ARG A 19 -8.752 1.247 0.043 1.00 0.00 N ATOM 50 CA ARG A 19 -8.311 0.377 1.121 1.00 0.00 C ATOM 51 C ARG A 19 -7.181 -0.528 0.647 1.00 0.00 C ATOM 52 O ARG A 19 -6.194 -0.722 1.354 1.00 0.00 O ATOM 53 CB ARG A 19 -9.479 -0.473 1.621 1.00 0.00 C ATOM 54 CG ARG A 19 -10.673 0.434 1.933 1.00 0.00 C ATOM 55 CD ARG A 19 -11.763 -0.379 2.632 1.00 0.00 C ATOM 56 NE ARG A 19 -11.337 -0.744 3.978 1.00 0.00 N ATOM 57 CZ ARG A 19 -12.210 -1.172 4.883 1.00 0.00 C ATOM 58 NH1 ARG A 19 -13.475 -1.272 4.574 1.00 0.00 N ATOM 59 NH2 ARG A 19 -11.805 -1.492 6.081 1.00 0.00 N ATOM 0 H ARG A 19 -9.734 1.143 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.944 0.998 1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.756 -1.210 0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.185 -1.025 2.514 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.358 1.262 2.568 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.063 0.869 1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.685 0.201 2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.982 -1.278 2.056 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.351 -0.669 4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.793 -1.021 3.638 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.145 -1.601 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.817 -1.414 6.323 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.476 -1.821 6.775 1.00 0.00 H new ATOM 73 N ILE A 20 -7.330 -1.079 -0.553 1.00 0.00 N ATOM 74 CA ILE A 20 -6.308 -1.962 -1.104 1.00 0.00 C ATOM 75 C ILE A 20 -5.085 -1.160 -1.541 1.00 0.00 C ATOM 76 O ILE A 20 -3.947 -1.629 -1.437 1.00 0.00 O ATOM 77 CB ILE A 20 -6.864 -2.756 -2.285 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.478 -1.801 -3.305 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.940 -3.724 -1.788 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.083 -2.613 -4.448 1.00 0.00 C ATOM 0 H ILE A 20 -8.139 -0.932 -1.157 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.007 -2.661 -0.324 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.055 -3.316 -2.754 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.245 -1.188 -2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.718 -1.121 -3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.337 -4.291 -2.630 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.505 -4.410 -1.062 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.746 -3.161 -1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.524 -1.937 -5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.303 -3.207 -4.925 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.854 -3.275 -4.055 1.00 0.00 H new ATOM 92 N VAL A 21 -5.316 0.058 -2.020 1.00 0.00 N ATOM 93 CA VAL A 21 -4.212 0.901 -2.449 1.00 0.00 C ATOM 94 C VAL A 21 -3.183 0.966 -1.327 1.00 0.00 C ATOM 95 O VAL A 21 -1.983 1.086 -1.570 1.00 0.00 O ATOM 96 CB VAL A 21 -4.712 2.311 -2.793 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.548 3.307 -2.738 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.314 2.310 -4.204 1.00 0.00 C ATOM 0 H VAL A 21 -6.241 0.476 -2.119 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.757 0.478 -3.345 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.472 2.607 -2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.911 4.305 -2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.121 3.313 -1.735 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.783 3.013 -3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.669 3.311 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.553 2.009 -4.924 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.148 1.609 -4.243 1.00 0.00 H new ATOM 108 N GLN A 22 -3.673 0.869 -0.093 1.00 0.00 N ATOM 109 CA GLN A 22 -2.796 0.900 1.069 1.00 0.00 C ATOM 110 C GLN A 22 -1.817 -0.277 1.027 1.00 0.00 C ATOM 111 O GLN A 22 -0.706 -0.191 1.551 1.00 0.00 O ATOM 112 CB GLN A 22 -3.636 0.863 2.358 1.00 0.00 C ATOM 113 CG GLN A 22 -3.945 -0.587 2.766 1.00 0.00 C ATOM 114 CD GLN A 22 -2.837 -1.131 3.658 1.00 0.00 C ATOM 115 OE1 GLN A 22 -3.027 -2.133 4.347 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.684 -0.527 3.686 1.00 0.00 N ATOM 0 H GLN A 22 -4.665 0.769 0.124 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.218 1.824 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.099 1.365 3.162 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.567 1.409 2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.899 -0.629 3.292 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.044 -1.209 1.877 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.529 0.303 3.114 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.936 -0.884 4.280 1.00 0.00 H new ATOM 125 N ARG A 23 -2.232 -1.375 0.395 1.00 0.00 N ATOM 126 CA ARG A 23 -1.375 -2.554 0.291 1.00 0.00 C ATOM 127 C ARG A 23 -0.112 -2.223 -0.484 1.00 0.00 C ATOM 128 O ARG A 23 0.968 -2.715 -0.158 1.00 0.00 O ATOM 129 CB ARG A 23 -2.106 -3.703 -0.413 1.00 0.00 C ATOM 130 CG ARG A 23 -3.461 -3.960 0.253 1.00 0.00 C ATOM 131 CD ARG A 23 -4.337 -4.802 -0.685 1.00 0.00 C ATOM 132 NE ARG A 23 -3.873 -6.185 -0.702 1.00 0.00 N ATOM 133 CZ ARG A 23 -4.637 -7.161 -1.182 1.00 0.00 C ATOM 134 NH1 ARG A 23 -5.827 -6.890 -1.645 1.00 0.00 N ATOM 135 NH2 ARG A 23 -4.198 -8.389 -1.190 1.00 0.00 N ATOM 0 H ARG A 23 -3.146 -1.472 -0.048 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.114 -2.864 1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.251 -3.460 -1.466 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.498 -4.607 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.320 -4.479 1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.954 -3.014 0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.376 -4.763 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.306 -4.388 -1.693 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.946 -6.407 -0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.170 -5.930 -1.638 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.414 -7.639 -2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.268 -8.601 -0.828 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.784 -9.138 -1.558 1.00 0.00 H new ATOM 149 N ILE A 24 -0.238 -1.381 -1.503 1.00 0.00 N ATOM 150 CA ILE A 24 0.925 -1.009 -2.282 1.00 0.00 C ATOM 151 C ILE A 24 1.829 -0.133 -1.438 1.00 0.00 C ATOM 152 O ILE A 24 3.050 -0.236 -1.501 1.00 0.00 O ATOM 153 CB ILE A 24 0.534 -0.253 -3.548 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.301 -1.156 -4.459 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.811 0.156 -4.276 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.629 -1.487 -3.781 1.00 0.00 C ATOM 0 H ILE A 24 -1.115 -0.954 -1.801 1.00 0.00 H new ATOM 0 HA ILE A 24 1.442 -1.922 -2.578 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.055 0.626 -3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.482 -0.659 -5.412 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.245 -2.074 -4.677 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.553 0.699 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.410 0.797 -3.628 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.383 -0.735 -4.535 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.220 -2.130 -4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.438 -2.002 -2.839 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.178 -0.566 -3.586 1.00 0.00 H new ATOM 168 N LYS A 25 1.218 0.723 -0.632 1.00 0.00 N ATOM 169 CA LYS A 25 1.988 1.602 0.230 1.00 0.00 C ATOM 170 C LYS A 25 3.033 0.777 0.961 1.00 0.00 C ATOM 171 O LYS A 25 4.137 1.240 1.243 1.00 0.00 O ATOM 172 CB LYS A 25 1.071 2.316 1.229 1.00 0.00 C ATOM 173 CG LYS A 25 1.034 3.811 0.910 1.00 0.00 C ATOM 174 CD LYS A 25 -0.103 4.469 1.688 1.00 0.00 C ATOM 175 CE LYS A 25 -0.187 5.954 1.317 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.440 6.758 2.547 1.00 0.00 N ATOM 0 H LYS A 25 0.206 0.826 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 25 2.480 2.365 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.066 1.898 1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.431 2.159 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.985 4.274 1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.892 3.962 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.047 3.973 1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.065 4.360 2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.741 6.275 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.986 6.115 0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.497 7.766 2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.336 6.457 2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.337 6.612 3.223 1.00 0.00 H new ATOM 190 N ASP A 26 2.671 -0.462 1.243 1.00 0.00 N ATOM 191 CA ASP A 26 3.574 -1.377 1.914 1.00 0.00 C ATOM 192 C ASP A 26 4.706 -1.755 0.967 1.00 0.00 C ATOM 193 O ASP A 26 5.826 -2.041 1.396 1.00 0.00 O ATOM 194 CB ASP A 26 2.812 -2.635 2.326 1.00 0.00 C ATOM 195 CG ASP A 26 3.651 -3.464 3.292 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.825 -3.166 3.433 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.105 -4.386 3.877 1.00 0.00 O ATOM 0 H ASP A 26 1.758 -0.857 1.017 1.00 0.00 H new ATOM 0 HA ASP A 26 3.986 -0.897 2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.868 -2.360 2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.568 -3.227 1.444 1.00 0.00 H new ATOM 202 N PHE A 27 4.403 -1.744 -0.328 1.00 0.00 N ATOM 203 CA PHE A 27 5.398 -2.082 -1.336 1.00 0.00 C ATOM 204 C PHE A 27 6.370 -0.924 -1.527 1.00 0.00 C ATOM 205 O PHE A 27 7.582 -1.128 -1.600 1.00 0.00 O ATOM 206 CB PHE A 27 4.702 -2.425 -2.665 1.00 0.00 C ATOM 207 CG PHE A 27 5.287 -1.606 -3.794 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.959 -0.251 -3.922 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.159 -2.199 -4.709 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.500 0.510 -4.958 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.702 -1.439 -5.747 1.00 0.00 C ATOM 212 CZ PHE A 27 6.374 -0.083 -5.874 1.00 0.00 C ATOM 0 H PHE A 27 3.484 -1.506 -0.700 1.00 0.00 H new ATOM 0 HA PHE A 27 5.961 -2.953 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.818 -3.487 -2.880 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.632 -2.231 -2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.284 0.207 -3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.413 -3.244 -4.614 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.244 1.555 -5.052 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.377 -1.898 -6.454 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.795 0.503 -6.678 1.00 0.00 H new ATOM 222 N LEU A 28 5.839 0.294 -1.609 1.00 0.00 N ATOM 223 CA LEU A 28 6.693 1.453 -1.793 1.00 0.00 C ATOM 224 C LEU A 28 7.450 1.731 -0.505 1.00 0.00 C ATOM 225 O LEU A 28 8.590 2.188 -0.531 1.00 0.00 O ATOM 226 CB LEU A 28 5.881 2.677 -2.248 1.00 0.00 C ATOM 227 CG LEU A 28 5.157 3.311 -1.059 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.106 4.247 -0.287 1.00 0.00 C ATOM 229 CD2 LEU A 28 3.951 4.118 -1.562 1.00 0.00 C ATOM 0 H LEU A 28 4.841 0.497 -1.552 1.00 0.00 H new ATOM 0 HA LEU A 28 7.413 1.243 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.543 3.409 -2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.156 2.379 -3.006 1.00 0.00 H new ATOM 0 HG LEU A 28 4.821 2.517 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.575 4.690 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.959 3.677 0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.457 5.038 -0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.436 4.569 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.294 4.902 -2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.266 3.456 -2.092 1.00 0.00 H new ATOM 241 N ARG A 29 6.827 1.398 0.624 1.00 0.00 N ATOM 242 CA ARG A 29 7.480 1.569 1.910 1.00 0.00 C ATOM 243 C ARG A 29 8.652 0.607 1.957 1.00 0.00 C ATOM 244 O ARG A 29 9.681 0.872 2.579 1.00 0.00 O ATOM 245 CB ARG A 29 6.507 1.249 3.052 1.00 0.00 C ATOM 246 CG ARG A 29 5.583 2.445 3.314 1.00 0.00 C ATOM 247 CD ARG A 29 6.281 3.461 4.226 1.00 0.00 C ATOM 248 NE ARG A 29 6.771 2.809 5.435 1.00 0.00 N ATOM 249 CZ ARG A 29 7.673 3.396 6.216 1.00 0.00 C ATOM 250 NH1 ARG A 29 8.129 4.580 5.909 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.099 2.791 7.291 1.00 0.00 N ATOM 0 H ARG A 29 5.883 1.014 0.670 1.00 0.00 H new ATOM 0 HA ARG A 29 7.814 2.600 2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.913 0.371 2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.064 1.006 3.957 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.312 2.918 2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.657 2.104 3.778 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.111 3.926 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.586 4.258 4.491 1.00 0.00 H new ATOM 0 HE ARG A 29 6.416 1.886 5.686 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.793 5.054 5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.821 5.031 6.508 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.740 1.867 7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.791 3.242 7.890 1.00 0.00 H new ATOM 265 N ASN A 30 8.472 -0.515 1.268 1.00 0.00 N ATOM 266 CA ASN A 30 9.497 -1.540 1.190 1.00 0.00 C ATOM 267 C ASN A 30 10.542 -1.163 0.144 1.00 0.00 C ATOM 268 O ASN A 30 11.737 -1.396 0.334 1.00 0.00 O ATOM 269 CB ASN A 30 8.852 -2.879 0.818 1.00 0.00 C ATOM 270 CG ASN A 30 9.914 -3.881 0.382 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.827 -4.195 1.146 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.846 -4.405 -0.811 1.00 0.00 N ATOM 0 H ASN A 30 7.619 -0.735 0.754 1.00 0.00 H new ATOM 0 HA ASN A 30 9.987 -1.628 2.160 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.301 -3.273 1.672 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.131 -2.731 0.014 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.551 -5.077 -1.114 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.088 -4.142 -1.441 1.00 0.00 H new ATOM 279 N LEU A 31 10.084 -0.583 -0.965 1.00 0.00 N ATOM 280 CA LEU A 31 10.991 -0.183 -2.037 1.00 0.00 C ATOM 281 C LEU A 31 11.591 1.191 -1.754 1.00 0.00 C ATOM 282 O LEU A 31 12.807 1.328 -1.615 1.00 0.00 O ATOM 283 CB LEU A 31 10.250 -0.164 -3.379 1.00 0.00 C ATOM 284 CG LEU A 31 10.358 -1.536 -4.055 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.479 -2.544 -3.312 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.892 -1.424 -5.507 1.00 0.00 C ATOM 0 H LEU A 31 9.100 -0.382 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 31 11.801 -0.911 -2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.202 0.092 -3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.672 0.604 -4.027 1.00 0.00 H new ATOM 0 HG LEU A 31 11.394 -1.873 -4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.557 -3.519 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.811 -2.623 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.442 -2.209 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.968 -2.398 -5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.856 -1.087 -5.532 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.520 -0.707 -6.036 1.00 0.00 H new ATOM 298 N VAL A 32 10.738 2.208 -1.663 1.00 0.00 N ATOM 299 CA VAL A 32 11.219 3.558 -1.390 1.00 0.00 C ATOM 300 C VAL A 32 12.155 3.534 -0.190 1.00 0.00 C ATOM 301 O VAL A 32 13.030 4.390 -0.058 1.00 0.00 O ATOM 302 CB VAL A 32 10.034 4.503 -1.124 1.00 0.00 C ATOM 303 CG1 VAL A 32 9.733 4.570 0.379 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.375 5.908 -1.631 1.00 0.00 C ATOM 0 H VAL A 32 9.727 2.126 -1.772 1.00 0.00 H new ATOM 0 HA VAL A 32 11.764 3.925 -2.260 1.00 0.00 H new ATOM 0 HB VAL A 32 9.157 4.122 -1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.893 5.242 0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.483 3.574 0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.610 4.941 0.909 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.535 6.577 -1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.258 6.278 -1.110 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.575 5.870 -2.702 1.00 0.00 H new HETATM 314 N NH2 A 33 12.021 2.585 0.694 1.00 0.00 N TER 317 NH2 A 33