USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 150 hydrogens (7 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ARG C :(NH2R) USER MOD NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.0533 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -3.02! C(o=-3.8!,f=-3!) USER MOD Single : A 15 GLN : amide:sc= -4.33! C(o=-4.3!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.446 4.125 2.045 1.00 0.00 N ATOM 2 CA GLY A 1 6.922 3.431 3.216 1.00 0.00 C ATOM 3 C GLY A 1 7.032 1.921 3.043 1.00 0.00 C ATOM 4 O GLY A 1 7.889 1.432 2.307 1.00 0.00 O ATOM 0 H1 GLY A 1 7.940 4.989 2.346 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.111 3.504 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.472 3.741 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.880 3.709 3.373 1.00 0.00 H new ATOM 8 N SER A 2 6.158 1.186 3.723 1.00 0.00 N ATOM 9 CA SER A 2 6.170 -0.270 3.632 1.00 0.00 C ATOM 10 C SER A 2 6.379 -0.709 2.186 1.00 0.00 C ATOM 11 O SER A 2 6.168 0.069 1.256 1.00 0.00 O ATOM 12 CB SER A 2 4.850 -0.838 4.153 1.00 0.00 C ATOM 13 OG SER A 2 5.058 -2.168 4.608 1.00 0.00 O ATOM 0 H SER A 2 5.439 1.569 4.337 1.00 0.00 H new ATOM 0 HA SER A 2 6.991 -0.648 4.241 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.470 -0.219 4.965 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.098 -0.825 3.364 1.00 0.00 H new ATOM 0 HG SER A 2 4.214 -2.534 4.944 1.00 0.00 H new ATOM 19 N ARG A 3 6.795 -1.958 2.003 1.00 0.00 N ATOM 20 CA ARG A 3 7.029 -2.481 0.661 1.00 0.00 C ATOM 21 C ARG A 3 5.837 -2.187 -0.240 1.00 0.00 C ATOM 22 O ARG A 3 5.922 -2.308 -1.462 1.00 0.00 O ATOM 23 CB ARG A 3 7.271 -3.991 0.720 1.00 0.00 C ATOM 24 CG ARG A 3 8.729 -4.259 1.100 1.00 0.00 C ATOM 25 CD ARG A 3 9.563 -4.441 -0.168 1.00 0.00 C ATOM 26 NE ARG A 3 9.095 -3.538 -1.214 1.00 0.00 N ATOM 27 CZ ARG A 3 9.854 -3.255 -2.268 1.00 0.00 C ATOM 28 NH1 ARG A 3 9.412 -2.444 -3.191 1.00 0.00 N ATOM 29 NH2 ARG A 3 11.039 -3.787 -2.380 1.00 0.00 N ATOM 0 H ARG A 3 6.975 -2.621 2.757 1.00 0.00 H new ATOM 0 HA ARG A 3 7.912 -1.992 0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.604 -4.449 1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.046 -4.444 -0.246 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.120 -3.430 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.795 -5.151 1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.613 -4.245 0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.495 -5.473 -0.512 1.00 0.00 H new ATOM 0 HE ARG A 3 8.169 -3.117 -1.135 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.485 -2.028 -3.103 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.994 -2.226 -4.000 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.384 -4.421 -1.659 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.621 -3.570 -3.189 1.00 0.00 H new ATOM 43 N ARG A 4 4.732 -1.796 0.378 1.00 0.00 N ATOM 44 CA ARG A 4 3.515 -1.480 -0.365 1.00 0.00 C ATOM 45 C ARG A 4 2.453 -0.912 0.570 1.00 0.00 C ATOM 46 O ARG A 4 2.371 -1.298 1.736 1.00 0.00 O ATOM 47 CB ARG A 4 2.974 -2.737 -1.050 1.00 0.00 C ATOM 48 CG ARG A 4 2.495 -3.738 0.005 1.00 0.00 C ATOM 49 CD ARG A 4 0.964 -3.736 0.070 1.00 0.00 C ATOM 50 NE ARG A 4 0.506 -4.712 1.052 1.00 0.00 N ATOM 51 CZ ARG A 4 0.670 -4.506 2.355 1.00 0.00 C ATOM 52 NH1 ARG A 4 0.252 -5.394 3.214 1.00 0.00 N ATOM 53 NH2 ARG A 4 1.249 -3.414 2.773 1.00 0.00 N ATOM 0 H ARG A 4 4.650 -1.689 1.389 1.00 0.00 H new ATOM 0 HA ARG A 4 3.758 -0.734 -1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.151 -2.474 -1.715 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.751 -3.189 -1.667 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.856 -4.737 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.909 -3.479 0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.604 -2.742 0.337 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.550 -3.972 -0.910 1.00 0.00 H new ATOM 0 HE ARG A 4 0.052 -5.568 0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.201 -6.247 2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.378 -5.235 4.214 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.575 -2.720 2.100 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.376 -3.254 3.772 1.00 0.00 H new ATOM 67 N PHE A 5 1.638 0.004 0.051 1.00 0.00 N ATOM 68 CA PHE A 5 0.584 0.611 0.853 1.00 0.00 C ATOM 69 C PHE A 5 -0.774 0.001 0.503 1.00 0.00 C ATOM 70 O PHE A 5 -1.463 0.464 -0.408 1.00 0.00 O ATOM 71 CB PHE A 5 0.549 2.124 0.621 1.00 0.00 C ATOM 72 CG PHE A 5 0.832 2.850 1.915 1.00 0.00 C ATOM 73 CD1 PHE A 5 -0.104 3.762 2.427 1.00 0.00 C ATOM 74 CD2 PHE A 5 2.030 2.618 2.600 1.00 0.00 C ATOM 75 CE1 PHE A 5 0.162 4.437 3.625 1.00 0.00 C ATOM 76 CE2 PHE A 5 2.294 3.292 3.797 1.00 0.00 C ATOM 77 CZ PHE A 5 1.361 4.202 4.310 1.00 0.00 C ATOM 0 H PHE A 5 1.688 0.338 -0.911 1.00 0.00 H new ATOM 0 HA PHE A 5 0.796 0.416 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.287 2.402 -0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.427 2.419 0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.028 3.943 1.898 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.751 1.918 2.204 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.557 5.139 4.021 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.218 3.111 4.326 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.566 4.723 5.234 1.00 0.00 H new ATOM 87 N ARG A 6 -1.149 -1.038 1.238 1.00 0.00 N ATOM 88 CA ARG A 6 -2.425 -1.711 1.019 1.00 0.00 C ATOM 89 C ARG A 6 -3.244 -1.644 2.302 1.00 0.00 C ATOM 90 O ARG A 6 -3.008 -2.407 3.240 1.00 0.00 O ATOM 91 CB ARG A 6 -2.178 -3.166 0.616 1.00 0.00 C ATOM 92 CG ARG A 6 -3.514 -3.882 0.404 1.00 0.00 C ATOM 93 CD ARG A 6 -3.284 -5.173 -0.390 1.00 0.00 C ATOM 94 NE ARG A 6 -4.562 -5.781 -0.741 1.00 0.00 N ATOM 95 CZ ARG A 6 -4.667 -6.608 -1.776 1.00 0.00 C ATOM 96 NH1 ARG A 6 -5.822 -7.141 -2.071 1.00 0.00 N ATOM 97 NH2 ARG A 6 -3.616 -6.887 -2.499 1.00 0.00 N ATOM 0 H ARG A 6 -0.588 -1.434 1.992 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.974 -1.220 0.216 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.586 -3.204 -0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.602 -3.674 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.972 -4.111 1.366 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.206 -3.232 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.715 -4.956 -1.294 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.690 -5.871 0.200 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.389 -5.568 -0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.643 -6.923 -1.507 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.903 -7.776 -2.865 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.714 -6.470 -2.269 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.697 -7.522 -3.293 1.00 0.00 H new ATOM 111 N PHE A 7 -4.168 -0.687 2.355 1.00 0.00 N ATOM 112 CA PHE A 7 -4.980 -0.478 3.539 1.00 0.00 C ATOM 113 C PHE A 7 -6.463 -0.770 3.289 1.00 0.00 C ATOM 114 O PHE A 7 -7.234 0.139 2.987 1.00 0.00 O ATOM 115 CB PHE A 7 -4.820 0.980 3.954 1.00 0.00 C ATOM 116 CG PHE A 7 -3.533 1.144 4.726 1.00 0.00 C ATOM 117 CD1 PHE A 7 -2.354 1.515 4.059 1.00 0.00 C ATOM 118 CD2 PHE A 7 -3.515 0.919 6.107 1.00 0.00 C ATOM 119 CE1 PHE A 7 -1.161 1.659 4.781 1.00 0.00 C ATOM 120 CE2 PHE A 7 -2.323 1.065 6.825 1.00 0.00 C ATOM 121 CZ PHE A 7 -1.147 1.434 6.163 1.00 0.00 C ATOM 0 H PHE A 7 -4.369 -0.046 1.587 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.646 -1.163 4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.812 1.622 3.073 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.666 1.290 4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.366 1.689 2.993 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.422 0.632 6.619 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.252 1.944 4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.311 0.893 7.891 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.227 1.545 6.718 1.00 0.00 H new HETATM 131 N DPR A 8 -6.883 -2.004 3.433 1.00 0.00 N HETATM 132 CA DPR A 8 -8.315 -2.383 3.240 1.00 0.00 C HETATM 133 CB DPR A 8 -8.375 -3.849 3.669 1.00 0.00 C HETATM 134 CG DPR A 8 -6.980 -4.356 3.567 1.00 0.00 C HETATM 135 CD DPR A 8 -6.055 -3.162 3.787 1.00 0.00 C HETATM 136 C DPR A 8 -8.771 -2.220 1.786 1.00 0.00 C HETATM 137 O DPR A 8 -7.963 -2.343 0.865 1.00 0.00 O HETATM 0 HG3 DPR A 8 -6.795 -5.130 4.312 1.00 0.00 H new HETATM 0 HG2 DPR A 8 -6.803 -4.806 2.590 1.00 0.00 H new HETATM 0 HD3 DPR A 8 -5.166 -3.224 3.159 1.00 0.00 H new HETATM 0 HD2 DPR A 8 -5.712 -3.107 4.820 1.00 0.00 H new HETATM 0 HB3 DPR A 8 -8.753 -3.944 4.687 1.00 0.00 H new HETATM 0 HB2 DPR A 8 -9.046 -4.418 3.026 1.00 0.00 H new HETATM 0 HA DPR A 8 -8.981 -1.742 3.817 1.00 0.00 H new ATOM 145 N PRO A 9 -10.039 -1.952 1.556 1.00 0.00 N ATOM 146 CA PRO A 9 -10.578 -1.781 0.179 1.00 0.00 C ATOM 147 C PRO A 9 -9.705 -0.866 -0.667 1.00 0.00 C ATOM 148 O PRO A 9 -9.874 -0.774 -1.884 1.00 0.00 O ATOM 149 CB PRO A 9 -11.963 -1.174 0.405 1.00 0.00 C ATOM 150 CG PRO A 9 -12.377 -1.637 1.756 1.00 0.00 C ATOM 151 CD PRO A 9 -11.095 -1.782 2.572 1.00 0.00 C ATOM 0 HA PRO A 9 -10.610 -2.721 -0.371 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -11.929 -0.086 0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.667 -1.506 -0.358 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.055 -0.921 2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.909 -2.587 1.695 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.915 -0.903 3.191 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.144 -2.640 3.243 1.00 0.00 H new ATOM 159 N LYS A 10 -8.759 -0.206 -0.016 1.00 0.00 N ATOM 160 CA LYS A 10 -7.847 0.688 -0.716 1.00 0.00 C ATOM 161 C LYS A 10 -6.569 -0.057 -1.075 1.00 0.00 C ATOM 162 O LYS A 10 -5.937 -0.666 -0.212 1.00 0.00 O ATOM 163 CB LYS A 10 -7.494 1.888 0.163 1.00 0.00 C ATOM 164 CG LYS A 10 -8.447 3.047 -0.133 1.00 0.00 C ATOM 165 CD LYS A 10 -8.262 4.138 0.926 1.00 0.00 C ATOM 166 CE LYS A 10 -6.799 4.590 0.947 1.00 0.00 C ATOM 167 NZ LYS A 10 -6.721 5.991 1.447 1.00 0.00 N ATOM 0 H LYS A 10 -8.603 -0.271 0.990 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.338 1.040 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.560 1.611 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.465 2.195 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.249 3.451 -1.126 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.478 2.694 -0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.912 4.985 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.551 3.760 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.212 3.931 1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.372 4.525 -0.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.728 6.300 1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.268 6.614 0.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.113 6.038 2.409 1.00 0.00 H new ATOM 181 N ILE A 11 -6.196 0.000 -2.348 1.00 0.00 N ATOM 182 CA ILE A 11 -4.987 -0.673 -2.812 1.00 0.00 C ATOM 183 C ILE A 11 -4.004 0.336 -3.385 1.00 0.00 C ATOM 184 O ILE A 11 -3.943 0.542 -4.597 1.00 0.00 O ATOM 185 CB ILE A 11 -5.336 -1.725 -3.874 1.00 0.00 C ATOM 186 CG1 ILE A 11 -4.062 -2.435 -4.367 1.00 0.00 C ATOM 187 CG2 ILE A 11 -6.018 -1.040 -5.058 1.00 0.00 C ATOM 188 CD1 ILE A 11 -3.337 -3.094 -3.190 1.00 0.00 C ATOM 0 H ILE A 11 -6.709 0.501 -3.074 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.523 -1.171 -1.961 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.005 -2.463 -3.431 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.321 -3.187 -5.112 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.402 -1.717 -4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.267 -1.784 -5.814 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.930 -0.548 -4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.344 -0.298 -5.487 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.437 -3.593 -3.550 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.062 -2.333 -2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.995 -3.826 -2.721 1.00 0.00 H new ATOM 200 N ILE A 12 -3.223 0.946 -2.504 1.00 0.00 N ATOM 201 CA ILE A 12 -2.223 1.913 -2.927 1.00 0.00 C ATOM 202 C ILE A 12 -0.852 1.251 -2.866 1.00 0.00 C ATOM 203 O ILE A 12 0.028 1.666 -2.113 1.00 0.00 O ATOM 204 CB ILE A 12 -2.272 3.162 -2.034 1.00 0.00 C ATOM 205 CG1 ILE A 12 -3.534 3.968 -2.359 1.00 0.00 C ATOM 206 CG2 ILE A 12 -1.035 4.042 -2.279 1.00 0.00 C ATOM 207 CD1 ILE A 12 -3.699 5.092 -1.335 1.00 0.00 C ATOM 0 H ILE A 12 -3.263 0.789 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.425 2.234 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.286 2.849 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.464 4.384 -3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.408 3.317 -2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.083 4.923 -1.640 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.133 3.475 -2.048 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.010 4.352 -3.324 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.597 5.666 -1.566 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.789 4.664 -0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.830 5.748 -1.372 1.00 0.00 H new ATOM 219 N PHE A 13 -0.690 0.207 -3.671 1.00 0.00 N ATOM 220 CA PHE A 13 0.566 -0.528 -3.722 1.00 0.00 C ATOM 221 C PHE A 13 1.674 0.386 -4.237 1.00 0.00 C ATOM 222 O PHE A 13 2.167 0.227 -5.354 1.00 0.00 O ATOM 223 CB PHE A 13 0.402 -1.752 -4.633 1.00 0.00 C ATOM 224 CG PHE A 13 1.370 -2.842 -4.236 1.00 0.00 C ATOM 225 CD1 PHE A 13 0.920 -3.930 -3.477 1.00 0.00 C ATOM 226 CD2 PHE A 13 2.711 -2.775 -4.635 1.00 0.00 C ATOM 227 CE1 PHE A 13 1.811 -4.948 -3.117 1.00 0.00 C ATOM 228 CE2 PHE A 13 3.602 -3.793 -4.274 1.00 0.00 C ATOM 229 CZ PHE A 13 3.151 -4.880 -3.515 1.00 0.00 C ATOM 0 H PHE A 13 -1.413 -0.148 -4.297 1.00 0.00 H new ATOM 0 HA PHE A 13 0.837 -0.869 -2.723 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.620 -2.125 -4.570 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.573 -1.466 -5.671 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.114 -3.983 -3.170 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.058 -1.937 -5.222 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.464 -5.787 -2.532 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.636 -3.740 -4.581 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.837 -5.666 -3.237 1.00 0.00 H new ATOM 239 N ASN A 14 2.047 1.360 -3.412 1.00 0.00 N ATOM 240 CA ASN A 14 3.084 2.316 -3.779 1.00 0.00 C ATOM 241 C ASN A 14 4.463 1.797 -3.386 1.00 0.00 C ATOM 242 O ASN A 14 4.616 0.634 -3.015 1.00 0.00 O ATOM 243 CB ASN A 14 2.818 3.656 -3.084 1.00 0.00 C ATOM 244 CG ASN A 14 3.489 3.675 -1.715 1.00 0.00 C ATOM 245 OD1 ASN A 14 3.528 2.582 -1.002 1.00 0.00 O flip ATOM 246 ND2 ASN A 14 3.991 4.712 -1.283 1.00 0.00 N flip ATOM 0 H ASN A 14 1.646 1.507 -2.486 1.00 0.00 H new ATOM 0 HA ASN A 14 3.062 2.453 -4.860 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.198 4.474 -3.696 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.745 3.812 -2.974 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.960 5.565 -1.841 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.439 4.719 -0.366 1.00 0.00 H new ATOM 253 N GLN A 15 5.463 2.668 -3.472 1.00 0.00 N ATOM 254 CA GLN A 15 6.828 2.286 -3.124 1.00 0.00 C ATOM 255 C GLN A 15 7.195 2.804 -1.736 1.00 0.00 C ATOM 256 O GLN A 15 7.470 2.023 -0.825 1.00 0.00 O ATOM 257 CB GLN A 15 7.806 2.850 -4.155 1.00 0.00 C ATOM 258 CG GLN A 15 9.237 2.703 -3.635 1.00 0.00 C ATOM 259 CD GLN A 15 9.649 3.960 -2.877 1.00 0.00 C ATOM 260 OE1 GLN A 15 9.385 5.074 -3.329 1.00 0.00 O ATOM 261 NE2 GLN A 15 10.282 3.848 -1.742 1.00 0.00 N ATOM 0 H GLN A 15 5.356 3.635 -3.777 1.00 0.00 H new ATOM 0 HA GLN A 15 6.890 1.198 -3.120 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.696 2.323 -5.103 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.584 3.900 -4.347 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.307 1.834 -2.980 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.919 2.531 -4.468 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.500 2.924 -1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.559 4.684 -1.228 1.00 0.00 H new ATOM 270 N ARG A 16 7.199 4.125 -1.583 1.00 0.00 N ATOM 271 CA ARG A 16 7.537 4.735 -0.301 1.00 0.00 C ATOM 272 C ARG A 16 6.898 3.960 0.846 1.00 0.00 C ATOM 273 O ARG A 16 5.930 3.225 0.647 1.00 0.00 O ATOM 274 CB ARG A 16 7.056 6.189 -0.266 1.00 0.00 C ATOM 275 CG ARG A 16 6.651 6.632 -1.674 1.00 0.00 C ATOM 276 CD ARG A 16 6.335 8.129 -1.668 1.00 0.00 C ATOM 277 NE ARG A 16 6.065 8.584 -0.309 1.00 0.00 N ATOM 278 CZ ARG A 16 4.848 8.493 0.219 1.00 0.00 C ATOM 279 NH1 ARG A 16 4.632 8.910 1.436 1.00 0.00 N ATOM 280 NH2 ARG A 16 3.870 7.982 -0.478 1.00 0.00 N ATOM 0 H ARG A 16 6.974 4.789 -2.324 1.00 0.00 H new ATOM 0 HA ARG A 16 8.621 4.709 -0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.210 6.286 0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.847 6.835 0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.456 6.423 -2.378 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.781 6.067 -2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.174 8.686 -2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.472 8.328 -2.304 1.00 0.00 H new ATOM 0 HE ARG A 16 6.824 8.979 0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.397 9.306 1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.698 8.840 1.841 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.039 7.652 -1.428 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.937 7.912 -0.072 1.00 0.00 H new TER 294 ARG A 16