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 H1 : 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 Set 1.1: A 14 ASN :FLIP amide:sc= -2.09! C(o=-9.4!,f=-4.4!) USER MOD Set 1.2: A 15 GLN : amide:sc= -2.35! C(o=-4.4!,f=-4.6!) USER MOD Single : A 1 GLY N :NH3+ -116:sc= -0.0952 (180deg=-0.441) 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.848 4.262 0.456 1.00 0.00 N ATOM 2 CA GLY A 1 7.808 4.012 1.526 1.00 0.00 C ATOM 3 C GLY A 1 7.913 2.521 1.828 1.00 0.00 C ATOM 4 O GLY A 1 6.911 1.807 1.837 1.00 0.00 O ATOM 0 H2 GLY A 1 7.341 4.668 -0.365 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.395 3.367 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.786 4.399 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.504 4.548 2.425 1.00 0.00 H new ATOM 8 N SER A 2 9.136 2.058 2.078 1.00 0.00 N ATOM 9 CA SER A 2 9.360 0.648 2.381 1.00 0.00 C ATOM 10 C SER A 2 8.518 -0.236 1.469 1.00 0.00 C ATOM 11 O SER A 2 8.452 -0.015 0.260 1.00 0.00 O ATOM 12 CB SER A 2 9.004 0.366 3.841 1.00 0.00 C ATOM 13 OG SER A 2 9.695 1.284 4.679 1.00 0.00 O ATOM 0 H SER A 2 9.979 2.633 2.077 1.00 0.00 H new ATOM 0 HA SER A 2 10.413 0.422 2.214 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.928 0.459 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.274 -0.657 4.102 1.00 0.00 H new ATOM 0 HG SER A 2 9.468 1.107 5.616 1.00 0.00 H new ATOM 19 N ARG A 3 7.872 -1.240 2.058 1.00 0.00 N ATOM 20 CA ARG A 3 7.035 -2.151 1.287 1.00 0.00 C ATOM 21 C ARG A 3 5.940 -1.381 0.554 1.00 0.00 C ATOM 22 O ARG A 3 6.089 -0.192 0.275 1.00 0.00 O ATOM 23 CB ARG A 3 6.400 -3.188 2.217 1.00 0.00 C ATOM 24 CG ARG A 3 5.446 -2.488 3.187 1.00 0.00 C ATOM 25 CD ARG A 3 5.692 -3.006 4.605 1.00 0.00 C ATOM 26 NE ARG A 3 4.635 -2.547 5.501 1.00 0.00 N ATOM 27 CZ ARG A 3 3.484 -3.204 5.599 1.00 0.00 C ATOM 28 NH1 ARG A 3 2.555 -2.775 6.409 1.00 0.00 N ATOM 29 NH2 ARG A 3 3.283 -4.280 4.888 1.00 0.00 N ATOM 0 H ARG A 3 7.912 -1.441 3.057 1.00 0.00 H new ATOM 0 HA ARG A 3 7.660 -2.658 0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.860 -3.933 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.175 -3.718 2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.599 -1.409 3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.412 -2.673 2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.727 -4.095 4.601 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.660 -2.657 4.964 1.00 0.00 H new ATOM 0 HE ARG A 3 4.782 -1.708 6.061 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.712 -1.936 6.967 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.671 -3.279 6.484 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.010 -4.617 4.257 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.399 -4.784 4.964 1.00 0.00 H new ATOM 43 N ARG A 4 4.842 -2.064 0.247 1.00 0.00 N ATOM 44 CA ARG A 4 3.733 -1.428 -0.453 1.00 0.00 C ATOM 45 C ARG A 4 2.826 -0.698 0.534 1.00 0.00 C ATOM 46 O ARG A 4 2.952 -0.874 1.747 1.00 0.00 O ATOM 47 CB ARG A 4 2.928 -2.480 -1.224 1.00 0.00 C ATOM 48 CG ARG A 4 2.101 -3.326 -0.248 1.00 0.00 C ATOM 49 CD ARG A 4 1.542 -4.559 -0.968 1.00 0.00 C ATOM 50 NE ARG A 4 1.024 -5.510 0.011 1.00 0.00 N ATOM 51 CZ ARG A 4 1.074 -6.826 -0.195 1.00 0.00 C ATOM 52 NH1 ARG A 4 0.595 -7.641 0.704 1.00 0.00 N ATOM 53 NH2 ARG A 4 1.600 -7.306 -1.291 1.00 0.00 N ATOM 0 H ARG A 4 4.697 -3.049 0.470 1.00 0.00 H new ATOM 0 HA ARG A 4 4.138 -0.701 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.270 -1.992 -1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.602 -3.121 -1.793 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.721 -3.636 0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.284 -2.731 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.750 -4.262 -1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.323 -5.028 -1.566 1.00 0.00 H new ATOM 0 HE ARG A 4 0.613 -5.158 0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.184 -7.271 1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.631 -8.649 0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.976 -6.672 -1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.634 -8.314 -1.441 1.00 0.00 H new ATOM 67 N PHE A 5 1.919 0.120 0.007 1.00 0.00 N ATOM 68 CA PHE A 5 0.996 0.876 0.848 1.00 0.00 C ATOM 69 C PHE A 5 -0.444 0.408 0.612 1.00 0.00 C ATOM 70 O PHE A 5 -1.360 1.208 0.407 1.00 0.00 O ATOM 71 CB PHE A 5 1.137 2.375 0.542 1.00 0.00 C ATOM 72 CG PHE A 5 1.206 3.173 1.827 1.00 0.00 C ATOM 73 CD1 PHE A 5 2.228 2.931 2.754 1.00 0.00 C ATOM 74 CD2 PHE A 5 0.249 4.166 2.086 1.00 0.00 C ATOM 75 CE1 PHE A 5 2.292 3.675 3.938 1.00 0.00 C ATOM 76 CE2 PHE A 5 0.315 4.909 3.271 1.00 0.00 C ATOM 77 CZ PHE A 5 1.335 4.664 4.196 1.00 0.00 C ATOM 0 H PHE A 5 1.804 0.276 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 5 1.239 0.704 1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.036 2.549 -0.050 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.291 2.711 -0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.967 2.169 2.555 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.538 4.357 1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.080 3.486 4.653 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.423 5.672 3.471 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.385 5.238 5.110 1.00 0.00 H new ATOM 87 N ARG A 6 -0.642 -0.903 0.654 1.00 0.00 N ATOM 88 CA ARG A 6 -1.972 -1.458 0.455 1.00 0.00 C ATOM 89 C ARG A 6 -2.732 -1.439 1.778 1.00 0.00 C ATOM 90 O ARG A 6 -2.340 -2.090 2.746 1.00 0.00 O ATOM 91 CB ARG A 6 -1.863 -2.876 -0.144 1.00 0.00 C ATOM 92 CG ARG A 6 -1.947 -3.966 0.932 1.00 0.00 C ATOM 93 CD ARG A 6 -1.756 -5.340 0.277 1.00 0.00 C ATOM 94 NE ARG A 6 -3.049 -5.982 0.075 1.00 0.00 N ATOM 95 CZ ARG A 6 -3.737 -6.481 1.097 1.00 0.00 C ATOM 96 NH1 ARG A 6 -4.892 -7.052 0.889 1.00 0.00 N ATOM 97 NH2 ARG A 6 -3.257 -6.399 2.308 1.00 0.00 N ATOM 0 H ARG A 6 0.091 -1.593 0.822 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.534 -0.852 -0.256 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.661 -3.024 -0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.920 -2.970 -0.682 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.183 -3.803 1.692 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.912 -3.922 1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.243 -5.228 -0.678 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.124 -5.967 0.906 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.433 -6.050 -0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.267 -7.115 -0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.420 -7.435 1.673 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.354 -5.952 2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.784 -6.782 3.093 1.00 0.00 H new ATOM 111 N PHE A 7 -3.797 -0.642 1.817 1.00 0.00 N ATOM 112 CA PHE A 7 -4.590 -0.485 3.022 1.00 0.00 C ATOM 113 C PHE A 7 -6.004 -1.056 2.850 1.00 0.00 C ATOM 114 O PHE A 7 -6.906 -0.350 2.406 1.00 0.00 O ATOM 115 CB PHE A 7 -4.677 1.007 3.328 1.00 0.00 C ATOM 116 CG PHE A 7 -3.508 1.407 4.194 1.00 0.00 C ATOM 117 CD1 PHE A 7 -2.297 1.803 3.603 1.00 0.00 C ATOM 118 CD2 PHE A 7 -3.628 1.369 5.587 1.00 0.00 C ATOM 119 CE1 PHE A 7 -1.212 2.161 4.415 1.00 0.00 C ATOM 120 CE2 PHE A 7 -2.544 1.730 6.394 1.00 0.00 C ATOM 121 CZ PHE A 7 -1.337 2.126 5.809 1.00 0.00 C ATOM 0 H PHE A 7 -4.127 -0.095 1.022 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.116 -1.032 3.837 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.671 1.581 2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.615 1.232 3.836 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.202 1.832 2.528 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.559 1.061 6.040 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.278 2.464 3.965 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.639 1.703 7.469 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.501 2.405 6.433 1.00 0.00 H new HETATM 131 N DPR A 8 -6.219 -2.305 3.200 1.00 0.00 N HETATM 132 CA DPR A 8 -7.551 -2.963 3.091 1.00 0.00 C HETATM 133 CB DPR A 8 -7.184 -4.437 2.947 1.00 0.00 C HETATM 134 CG DPR A 8 -5.914 -4.604 3.719 1.00 0.00 C HETATM 135 CD DPR A 8 -5.215 -3.239 3.740 1.00 0.00 C HETATM 136 C DPR A 8 -8.366 -2.489 1.879 1.00 0.00 C HETATM 137 O DPR A 8 -8.152 -2.965 0.764 1.00 0.00 O HETATM 0 HG3 DPR A 8 -6.122 -4.946 4.733 1.00 0.00 H new HETATM 0 HG2 DPR A 8 -5.277 -5.356 3.254 1.00 0.00 H new HETATM 0 HD3 DPR A 8 -4.311 -3.246 3.131 1.00 0.00 H new HETATM 0 HD2 DPR A 8 -4.917 -2.961 4.751 1.00 0.00 H new HETATM 0 HB3 DPR A 8 -7.972 -5.079 3.342 1.00 0.00 H new HETATM 0 HB2 DPR A 8 -7.047 -4.708 1.900 1.00 0.00 H new HETATM 0 HA DPR A 8 -8.188 -2.736 3.946 1.00 0.00 H new ATOM 145 N PRO A 9 -9.302 -1.583 2.068 1.00 0.00 N ATOM 146 CA PRO A 9 -10.159 -1.074 0.954 1.00 0.00 C ATOM 147 C PRO A 9 -9.370 -0.269 -0.068 1.00 0.00 C ATOM 148 O PRO A 9 -9.760 -0.161 -1.230 1.00 0.00 O ATOM 149 CB PRO A 9 -11.202 -0.199 1.652 1.00 0.00 C ATOM 150 CG PRO A 9 -10.586 0.196 2.952 1.00 0.00 C ATOM 151 CD PRO A 9 -9.646 -0.943 3.351 1.00 0.00 C ATOM 0 HA PRO A 9 -10.600 -1.892 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -11.445 0.677 1.051 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.132 -0.746 1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.039 1.134 2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.351 0.352 3.712 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.759 -0.569 3.862 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.132 -1.644 4.030 1.00 0.00 H new ATOM 159 N LYS A 10 -8.259 0.288 0.378 1.00 0.00 N ATOM 160 CA LYS A 10 -7.409 1.084 -0.497 1.00 0.00 C ATOM 161 C LYS A 10 -6.200 0.274 -0.948 1.00 0.00 C ATOM 162 O LYS A 10 -5.476 -0.286 -0.124 1.00 0.00 O ATOM 163 CB LYS A 10 -6.933 2.341 0.230 1.00 0.00 C ATOM 164 CG LYS A 10 -8.025 3.411 0.172 1.00 0.00 C ATOM 165 CD LYS A 10 -7.619 4.605 1.041 1.00 0.00 C ATOM 166 CE LYS A 10 -6.303 5.191 0.526 1.00 0.00 C ATOM 167 NZ LYS A 10 -6.264 6.652 0.818 1.00 0.00 N ATOM 0 H LYS A 10 -7.922 0.206 1.337 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.993 1.370 -1.371 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.695 2.105 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.018 2.715 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.179 3.733 -0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.972 2.999 0.522 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.400 5.365 1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.507 4.291 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.459 4.691 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.211 5.021 -0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.370 7.052 0.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.062 7.122 0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.333 6.803 1.845 1.00 0.00 H new ATOM 181 N ILE A 11 -5.989 0.222 -2.259 1.00 0.00 N ATOM 182 CA ILE A 11 -4.861 -0.515 -2.820 1.00 0.00 C ATOM 183 C ILE A 11 -3.876 0.451 -3.463 1.00 0.00 C ATOM 184 O ILE A 11 -3.915 0.675 -4.674 1.00 0.00 O ATOM 185 CB ILE A 11 -5.361 -1.528 -3.864 1.00 0.00 C ATOM 186 CG1 ILE A 11 -4.178 -2.267 -4.524 1.00 0.00 C ATOM 187 CG2 ILE A 11 -6.152 -0.791 -4.944 1.00 0.00 C ATOM 188 CD1 ILE A 11 -3.328 -2.963 -3.460 1.00 0.00 C ATOM 0 H ILE A 11 -6.582 0.680 -2.951 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.356 -1.053 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.995 -2.259 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.551 -3.001 -5.238 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.565 -1.560 -5.084 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.508 -1.506 -5.686 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.004 -0.285 -4.490 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.509 -0.056 -5.428 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.497 -3.480 -3.939 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.940 -2.221 -2.762 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.941 -3.684 -2.919 1.00 0.00 H new ATOM 200 N ILE A 12 -2.980 1.009 -2.653 1.00 0.00 N ATOM 201 CA ILE A 12 -1.978 1.924 -3.173 1.00 0.00 C ATOM 202 C ILE A 12 -0.662 1.169 -3.296 1.00 0.00 C ATOM 203 O ILE A 12 0.317 1.459 -2.606 1.00 0.00 O ATOM 204 CB ILE A 12 -1.825 3.148 -2.262 1.00 0.00 C ATOM 205 CG1 ILE A 12 -3.079 4.025 -2.373 1.00 0.00 C ATOM 206 CG2 ILE A 12 -0.602 3.959 -2.705 1.00 0.00 C ATOM 207 CD1 ILE A 12 -3.012 5.147 -1.335 1.00 0.00 C ATOM 0 H ILE A 12 -2.930 0.844 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.287 2.292 -4.152 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.696 2.821 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.153 4.447 -3.375 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.973 3.422 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.490 4.830 -2.060 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.291 3.338 -2.635 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.736 4.286 -3.736 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.903 5.770 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.959 4.715 -0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.126 5.756 -1.515 1.00 0.00 H new ATOM 219 N PHE A 13 -0.669 0.177 -4.178 1.00 0.00 N ATOM 220 CA PHE A 13 0.503 -0.655 -4.406 1.00 0.00 C ATOM 221 C PHE A 13 1.648 0.183 -4.975 1.00 0.00 C ATOM 222 O PHE A 13 2.714 -0.340 -5.297 1.00 0.00 O ATOM 223 CB PHE A 13 0.139 -1.790 -5.371 1.00 0.00 C ATOM 224 CG PHE A 13 1.017 -2.993 -5.121 1.00 0.00 C ATOM 225 CD1 PHE A 13 2.239 -3.122 -5.796 1.00 0.00 C ATOM 226 CD2 PHE A 13 0.605 -3.992 -4.225 1.00 0.00 C ATOM 227 CE1 PHE A 13 3.045 -4.244 -5.577 1.00 0.00 C ATOM 228 CE2 PHE A 13 1.415 -5.112 -4.007 1.00 0.00 C ATOM 229 CZ PHE A 13 2.633 -5.239 -4.684 1.00 0.00 C ATOM 0 H PHE A 13 -1.477 -0.070 -4.749 1.00 0.00 H new ATOM 0 HA PHE A 13 0.832 -1.081 -3.458 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.908 -2.063 -5.243 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.257 -1.453 -6.401 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.558 -2.355 -6.486 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.336 -3.896 -3.704 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.986 -4.342 -6.098 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.100 -5.879 -3.315 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.255 -6.106 -4.517 1.00 0.00 H new ATOM 239 N ASN A 14 1.417 1.489 -5.084 1.00 0.00 N ATOM 240 CA ASN A 14 2.434 2.398 -5.604 1.00 0.00 C ATOM 241 C ASN A 14 3.620 2.476 -4.648 1.00 0.00 C ATOM 242 O ASN A 14 3.624 1.835 -3.596 1.00 0.00 O ATOM 243 CB ASN A 14 1.836 3.796 -5.791 1.00 0.00 C ATOM 244 CG ASN A 14 2.829 4.698 -6.519 1.00 0.00 C ATOM 245 OD1 ASN A 14 3.619 4.192 -7.426 1.00 0.00 O flip ATOM 246 ND2 ASN A 14 2.887 5.899 -6.252 1.00 0.00 N flip ATOM 0 H ASN A 14 0.540 1.939 -4.821 1.00 0.00 H new ATOM 0 HA ASN A 14 2.780 2.017 -6.565 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.908 3.730 -6.359 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.586 4.226 -4.821 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.269 6.294 -5.543 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.553 6.498 -6.740 1.00 0.00 H new ATOM 253 N GLN A 15 4.622 3.267 -5.016 1.00 0.00 N ATOM 254 CA GLN A 15 5.806 3.422 -4.181 1.00 0.00 C ATOM 255 C GLN A 15 5.695 4.683 -3.329 1.00 0.00 C ATOM 256 O GLN A 15 5.622 5.793 -3.856 1.00 0.00 O ATOM 257 CB GLN A 15 7.058 3.503 -5.058 1.00 0.00 C ATOM 258 CG GLN A 15 7.085 2.314 -6.020 1.00 0.00 C ATOM 259 CD GLN A 15 6.177 2.588 -7.214 1.00 0.00 C ATOM 260 OE1 GLN A 15 6.355 3.584 -7.915 1.00 0.00 O ATOM 261 NE2 GLN A 15 5.208 1.757 -7.488 1.00 0.00 N ATOM 0 H GLN A 15 4.638 3.807 -5.881 1.00 0.00 H new ATOM 0 HA GLN A 15 5.882 2.556 -3.523 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.063 4.438 -5.618 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.952 3.501 -4.435 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.105 2.135 -6.362 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.759 1.411 -5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.063 0.933 -6.905 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.596 1.932 -8.285 1.00 0.00 H new ATOM 270 N ARG A 16 5.681 4.501 -2.012 1.00 0.00 N ATOM 271 CA ARG A 16 5.575 5.630 -1.093 1.00 0.00 C ATOM 272 C ARG A 16 6.600 5.496 0.030 1.00 0.00 C ATOM 273 O ARG A 16 7.154 6.490 0.501 1.00 0.00 O ATOM 274 CB ARG A 16 4.148 5.695 -0.517 1.00 0.00 C ATOM 275 CG ARG A 16 4.165 6.168 0.945 1.00 0.00 C ATOM 276 CD ARG A 16 2.740 6.514 1.384 1.00 0.00 C ATOM 277 NE ARG A 16 2.582 7.961 1.502 1.00 0.00 N ATOM 278 CZ ARG A 16 2.147 8.700 0.483 1.00 0.00 C ATOM 279 NH1 ARG A 16 2.010 9.990 0.630 1.00 0.00 N ATOM 280 NH2 ARG A 16 1.860 8.144 -0.663 1.00 0.00 N ATOM 0 H ARG A 16 5.741 3.589 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 16 5.781 6.553 -1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.541 6.374 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.682 4.712 -0.579 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.576 5.388 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.811 7.040 1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.024 6.121 0.662 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.521 6.039 2.340 1.00 0.00 H new ATOM 0 HE ARG A 16 2.810 8.416 2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.236 10.428 1.523 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.677 10.559 -0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.968 7.137 -0.783 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.527 8.717 -1.439 1.00 0.00 H new TER 294 ARG A 16