USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=2 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 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 Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0129 (180deg=-0.0129) USER MOD Set 1.2: A 15 GLN : amide:sc= -5.34! C(o=-5.4!,f=-6.6!) USER MOD Single : A 2 SER OG : rot -170:sc= -5.05! USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= -0.0348 (180deg=-0.543) USER MOD Single : A 14 ASN : amide:sc= -1.63! C(o=-1.6!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.616 4.525 2.685 1.00 0.00 N ATOM 2 CA GLY A 1 8.056 4.175 4.032 1.00 0.00 C ATOM 3 C GLY A 1 8.346 2.683 4.137 1.00 0.00 C ATOM 4 O GLY A 1 8.830 2.205 5.163 1.00 0.00 O ATOM 0 H2 GLY A 1 7.424 5.546 2.637 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.951 4.743 4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.288 4.452 4.754 1.00 0.00 H new ATOM 8 N SER A 2 8.046 1.952 3.068 1.00 0.00 N ATOM 9 CA SER A 2 8.278 0.512 3.050 1.00 0.00 C ATOM 10 C SER A 2 8.030 -0.052 1.655 1.00 0.00 C ATOM 11 O SER A 2 8.540 0.472 0.665 1.00 0.00 O ATOM 12 CB SER A 2 7.356 -0.178 4.054 1.00 0.00 C ATOM 13 OG SER A 2 7.809 -1.508 4.273 1.00 0.00 O ATOM 0 H SER A 2 7.645 2.329 2.209 1.00 0.00 H new ATOM 0 HA SER A 2 9.316 0.326 3.325 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.345 0.374 4.994 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.333 -0.188 3.678 1.00 0.00 H new ATOM 0 HG SER A 2 7.138 -2.001 4.789 1.00 0.00 H new ATOM 19 N ARG A 3 7.245 -1.122 1.587 1.00 0.00 N ATOM 20 CA ARG A 3 6.933 -1.752 0.309 1.00 0.00 C ATOM 21 C ARG A 3 5.502 -1.431 -0.112 1.00 0.00 C ATOM 22 O ARG A 3 5.110 -0.266 -0.175 1.00 0.00 O ATOM 23 CB ARG A 3 7.107 -3.268 0.420 1.00 0.00 C ATOM 24 CG ARG A 3 6.182 -3.809 1.514 1.00 0.00 C ATOM 25 CD ARG A 3 7.006 -4.573 2.550 1.00 0.00 C ATOM 26 NE ARG A 3 8.037 -3.709 3.115 1.00 0.00 N ATOM 27 CZ ARG A 3 8.624 -4.004 4.270 1.00 0.00 C ATOM 28 NH1 ARG A 3 9.544 -3.215 4.755 1.00 0.00 N ATOM 29 NH2 ARG A 3 8.282 -5.083 4.918 1.00 0.00 N ATOM 0 H ARG A 3 6.815 -1.569 2.397 1.00 0.00 H new ATOM 0 HA ARG A 3 7.617 -1.361 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.876 -3.742 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.144 -3.510 0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.649 -2.988 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.430 -4.466 1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.355 -4.940 3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.467 -5.445 2.087 1.00 0.00 H new ATOM 0 HE ARG A 3 8.312 -2.864 2.615 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.812 -2.372 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.995 -3.442 5.642 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.564 -5.700 4.538 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.732 -5.310 5.805 1.00 0.00 H new ATOM 43 N ARG A 4 4.727 -2.472 -0.396 1.00 0.00 N ATOM 44 CA ARG A 4 3.337 -2.285 -0.809 1.00 0.00 C ATOM 45 C ARG A 4 2.496 -1.785 0.361 1.00 0.00 C ATOM 46 O ARG A 4 2.583 -2.319 1.468 1.00 0.00 O ATOM 47 CB ARG A 4 2.750 -3.607 -1.344 1.00 0.00 C ATOM 48 CG ARG A 4 1.233 -3.664 -1.071 1.00 0.00 C ATOM 49 CD ARG A 4 0.563 -4.736 -1.946 1.00 0.00 C ATOM 50 NE ARG A 4 0.736 -6.055 -1.347 1.00 0.00 N ATOM 51 CZ ARG A 4 0.666 -7.159 -2.084 1.00 0.00 C ATOM 52 NH1 ARG A 4 0.826 -8.328 -1.527 1.00 0.00 N ATOM 53 NH2 ARG A 4 0.434 -7.073 -3.366 1.00 0.00 N ATOM 0 H ARG A 4 5.031 -3.444 -0.349 1.00 0.00 H new ATOM 0 HA ARG A 4 3.316 -1.541 -1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.938 -3.690 -2.414 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.245 -4.453 -0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.056 -3.884 -0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.785 -2.691 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.499 -4.515 -2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.997 -4.723 -2.946 1.00 0.00 H new ATOM 0 HE ARG A 4 0.914 -6.131 -0.346 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.005 -8.395 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.772 -9.175 -2.093 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.307 -6.159 -3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.380 -7.920 -3.932 1.00 0.00 H new ATOM 67 N PHE A 5 1.670 -0.772 0.100 1.00 0.00 N ATOM 68 CA PHE A 5 0.801 -0.222 1.124 1.00 0.00 C ATOM 69 C PHE A 5 -0.656 -0.423 0.715 1.00 0.00 C ATOM 70 O PHE A 5 -1.276 0.443 0.102 1.00 0.00 O ATOM 71 CB PHE A 5 1.102 1.266 1.325 1.00 0.00 C ATOM 72 CG PHE A 5 0.740 1.668 2.736 1.00 0.00 C ATOM 73 CD1 PHE A 5 1.595 1.338 3.795 1.00 0.00 C ATOM 74 CD2 PHE A 5 -0.446 2.371 2.986 1.00 0.00 C ATOM 75 CE1 PHE A 5 1.264 1.709 5.103 1.00 0.00 C ATOM 76 CE2 PHE A 5 -0.775 2.743 4.295 1.00 0.00 C ATOM 77 CZ PHE A 5 0.079 2.412 5.354 1.00 0.00 C ATOM 0 H PHE A 5 1.589 -0.321 -0.811 1.00 0.00 H new ATOM 0 HA PHE A 5 0.979 -0.738 2.067 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.158 1.463 1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.536 1.862 0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.510 0.797 3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.106 2.626 2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.923 1.453 5.920 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.688 3.286 4.488 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.176 2.699 6.364 1.00 0.00 H new ATOM 87 N ARG A 6 -1.197 -1.582 1.047 1.00 0.00 N ATOM 88 CA ARG A 6 -2.575 -1.887 0.702 1.00 0.00 C ATOM 89 C ARG A 6 -3.472 -1.583 1.896 1.00 0.00 C ATOM 90 O ARG A 6 -3.159 -1.969 3.023 1.00 0.00 O ATOM 91 CB ARG A 6 -2.681 -3.361 0.296 1.00 0.00 C ATOM 92 CG ARG A 6 -4.057 -3.654 -0.320 1.00 0.00 C ATOM 93 CD ARG A 6 -3.922 -4.774 -1.357 1.00 0.00 C ATOM 94 NE ARG A 6 -3.476 -6.005 -0.714 1.00 0.00 N ATOM 95 CZ ARG A 6 -4.315 -6.755 -0.009 1.00 0.00 C ATOM 96 NH1 ARG A 6 -3.892 -7.851 0.559 1.00 0.00 N ATOM 97 NH2 ARG A 6 -5.564 -6.396 0.116 1.00 0.00 N ATOM 0 H ARG A 6 -0.708 -2.322 1.551 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.898 -1.273 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.896 -3.604 -0.421 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.524 -3.996 1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.761 -3.947 0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.457 -2.755 -0.789 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.879 -4.939 -1.851 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.211 -4.481 -2.130 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.503 -6.295 -0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.916 -8.132 0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.537 -8.427 1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.895 -5.539 -0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.208 -6.972 0.657 1.00 0.00 H new ATOM 111 N PHE A 7 -4.567 -0.864 1.650 1.00 0.00 N ATOM 112 CA PHE A 7 -5.481 -0.484 2.726 1.00 0.00 C ATOM 113 C PHE A 7 -6.882 -1.095 2.529 1.00 0.00 C ATOM 114 O PHE A 7 -7.787 -0.451 1.996 1.00 0.00 O ATOM 115 CB PHE A 7 -5.567 1.051 2.793 1.00 0.00 C ATOM 116 CG PHE A 7 -5.415 1.499 4.228 1.00 0.00 C ATOM 117 CD1 PHE A 7 -4.502 2.510 4.554 1.00 0.00 C ATOM 118 CD2 PHE A 7 -6.189 0.906 5.232 1.00 0.00 C ATOM 119 CE1 PHE A 7 -4.365 2.927 5.884 1.00 0.00 C ATOM 120 CE2 PHE A 7 -6.052 1.323 6.561 1.00 0.00 C ATOM 121 CZ PHE A 7 -5.140 2.333 6.888 1.00 0.00 C ATOM 0 H PHE A 7 -4.841 -0.536 0.724 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.092 -0.875 3.666 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.787 1.497 2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.523 1.391 2.393 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.904 2.968 3.780 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.893 0.126 4.981 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.661 3.707 6.135 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.650 0.865 7.335 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.034 2.654 7.914 1.00 0.00 H new HETATM 131 N DPR A 8 -7.080 -2.322 2.962 1.00 0.00 N HETATM 132 CA DPR A 8 -8.387 -3.029 2.858 1.00 0.00 C HETATM 133 CB DPR A 8 -7.956 -4.488 2.753 1.00 0.00 C HETATM 134 CG DPR A 8 -6.714 -4.585 3.582 1.00 0.00 C HETATM 135 CD DPR A 8 -6.074 -3.189 3.599 1.00 0.00 C HETATM 136 C DPR A 8 -9.215 -2.612 1.635 1.00 0.00 C HETATM 137 O DPR A 8 -9.009 -3.134 0.538 1.00 0.00 O HETATM 0 HG3 DPR A 8 -6.951 -4.913 4.594 1.00 0.00 H new HETATM 0 HG2 DPR A 8 -6.027 -5.319 3.162 1.00 0.00 H new HETATM 0 HD3 DPR A 8 -5.132 -3.176 3.050 1.00 0.00 H new HETATM 0 HD2 DPR A 8 -5.855 -2.864 4.616 1.00 0.00 H new HETATM 0 HB3 DPR A 8 -8.732 -5.157 3.125 1.00 0.00 H new HETATM 0 HB2 DPR A 8 -7.763 -4.769 1.718 1.00 0.00 H new HETATM 0 HA DPR A 8 -9.043 -2.807 3.700 1.00 0.00 H new ATOM 145 N PRO A 9 -10.150 -1.701 1.798 1.00 0.00 N ATOM 146 CA PRO A 9 -11.021 -1.239 0.675 1.00 0.00 C ATOM 147 C PRO A 9 -10.251 -0.441 -0.364 1.00 0.00 C ATOM 148 O PRO A 9 -10.545 -0.500 -1.558 1.00 0.00 O ATOM 149 CB PRO A 9 -12.080 -0.370 1.358 1.00 0.00 C ATOM 150 CG PRO A 9 -11.455 0.089 2.632 1.00 0.00 C ATOM 151 CD PRO A 9 -10.480 -1.011 3.058 1.00 0.00 C ATOM 0 HA PRO A 9 -11.447 -2.078 0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -12.358 0.476 0.730 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.990 -0.938 1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.934 1.036 2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.212 0.254 3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.590 -0.595 3.530 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.935 -1.691 3.778 1.00 0.00 H new ATOM 159 N LYS A 10 -9.262 0.297 0.102 1.00 0.00 N ATOM 160 CA LYS A 10 -8.442 1.106 -0.787 1.00 0.00 C ATOM 161 C LYS A 10 -7.217 0.318 -1.230 1.00 0.00 C ATOM 162 O LYS A 10 -6.747 -0.568 -0.516 1.00 0.00 O ATOM 163 CB LYS A 10 -7.999 2.388 -0.079 1.00 0.00 C ATOM 164 CG LYS A 10 -8.030 3.556 -1.067 1.00 0.00 C ATOM 165 CD LYS A 10 -7.231 4.729 -0.497 1.00 0.00 C ATOM 166 CE LYS A 10 -5.759 4.589 -0.891 1.00 0.00 C ATOM 167 NZ LYS A 10 -5.528 5.269 -2.197 1.00 0.00 N ATOM 0 H LYS A 10 -9.005 0.355 1.087 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.035 1.370 -1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.656 2.595 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.993 2.265 0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.610 3.247 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.060 3.861 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.630 5.671 -0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.326 4.753 0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.122 5.028 -0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.490 3.535 -0.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.520 5.505 -2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.809 4.636 -2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.093 6.141 -2.239 1.00 0.00 H new ATOM 181 N ILE A 11 -6.710 0.645 -2.413 1.00 0.00 N ATOM 182 CA ILE A 11 -5.539 -0.036 -2.952 1.00 0.00 C ATOM 183 C ILE A 11 -4.467 0.979 -3.327 1.00 0.00 C ATOM 184 O ILE A 11 -4.621 1.733 -4.289 1.00 0.00 O ATOM 185 CB ILE A 11 -5.941 -0.854 -4.186 1.00 0.00 C ATOM 186 CG1 ILE A 11 -4.749 -1.685 -4.680 1.00 0.00 C ATOM 187 CG2 ILE A 11 -6.392 0.091 -5.300 1.00 0.00 C ATOM 188 CD1 ILE A 11 -4.363 -2.731 -3.629 1.00 0.00 C ATOM 0 H ILE A 11 -7.090 1.375 -3.016 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.136 -0.706 -2.192 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.758 -1.524 -3.916 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.004 -2.178 -5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.900 -1.032 -4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.678 -0.490 -6.177 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.246 0.675 -4.958 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.574 0.763 -5.561 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.516 -3.315 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.089 -2.230 -2.701 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.209 -3.394 -3.447 1.00 0.00 H new ATOM 200 N ILE A 12 -3.376 0.996 -2.568 1.00 0.00 N ATOM 201 CA ILE A 12 -2.293 1.922 -2.843 1.00 0.00 C ATOM 202 C ILE A 12 -0.951 1.220 -2.621 1.00 0.00 C ATOM 203 O ILE A 12 -0.207 1.508 -1.679 1.00 0.00 O ATOM 204 CB ILE A 12 -2.462 3.189 -1.975 1.00 0.00 C ATOM 205 CG1 ILE A 12 -1.347 4.208 -2.268 1.00 0.00 C ATOM 206 CG2 ILE A 12 -2.468 2.837 -0.486 1.00 0.00 C ATOM 207 CD1 ILE A 12 -1.174 5.140 -1.066 1.00 0.00 C ATOM 0 H ILE A 12 -3.223 0.384 -1.766 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.317 2.243 -3.884 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.422 3.637 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.411 3.689 -2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.595 4.787 -3.157 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.588 3.747 0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.294 2.157 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.526 2.356 -0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.384 5.861 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.108 5.670 -0.879 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.907 4.554 -0.187 1.00 0.00 H new ATOM 219 N PHE A 13 -0.651 0.286 -3.517 1.00 0.00 N ATOM 220 CA PHE A 13 0.594 -0.458 -3.437 1.00 0.00 C ATOM 221 C PHE A 13 1.634 0.174 -4.353 1.00 0.00 C ATOM 222 O PHE A 13 1.364 0.450 -5.522 1.00 0.00 O ATOM 223 CB PHE A 13 0.365 -1.945 -3.782 1.00 0.00 C ATOM 224 CG PHE A 13 0.002 -2.135 -5.241 1.00 0.00 C ATOM 225 CD1 PHE A 13 -1.320 -2.453 -5.589 1.00 0.00 C ATOM 226 CD2 PHE A 13 0.975 -2.009 -6.243 1.00 0.00 C ATOM 227 CE1 PHE A 13 -1.666 -2.638 -6.932 1.00 0.00 C ATOM 228 CE2 PHE A 13 0.626 -2.195 -7.586 1.00 0.00 C ATOM 229 CZ PHE A 13 -0.694 -2.508 -7.930 1.00 0.00 C ATOM 0 H PHE A 13 -1.251 0.029 -4.301 1.00 0.00 H new ATOM 0 HA PHE A 13 0.969 -0.416 -2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.267 -2.514 -3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.431 -2.345 -3.154 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.071 -2.555 -4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.994 -1.768 -5.979 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.684 -2.881 -7.198 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.376 -2.097 -8.357 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.963 -2.649 -8.966 1.00 0.00 H new ATOM 239 N ASN A 14 2.817 0.427 -3.806 1.00 0.00 N ATOM 240 CA ASN A 14 3.884 1.052 -4.580 1.00 0.00 C ATOM 241 C ASN A 14 5.184 1.073 -3.782 1.00 0.00 C ATOM 242 O ASN A 14 5.962 0.118 -3.819 1.00 0.00 O ATOM 243 CB ASN A 14 3.485 2.483 -4.947 1.00 0.00 C ATOM 244 CG ASN A 14 4.712 3.269 -5.399 1.00 0.00 C ATOM 245 OD1 ASN A 14 5.594 2.719 -6.058 1.00 0.00 O ATOM 246 ND2 ASN A 14 4.821 4.529 -5.080 1.00 0.00 N ATOM 0 H ASN A 14 3.061 0.212 -2.839 1.00 0.00 H new ATOM 0 HA ASN A 14 4.040 0.471 -5.489 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.739 2.469 -5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.026 2.973 -4.088 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.639 5.061 -5.377 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.088 4.982 -4.534 1.00 0.00 H new ATOM 253 N GLN A 15 5.414 2.168 -3.064 1.00 0.00 N ATOM 254 CA GLN A 15 6.624 2.303 -2.261 1.00 0.00 C ATOM 255 C GLN A 15 6.557 3.562 -1.402 1.00 0.00 C ATOM 256 O GLN A 15 6.818 4.666 -1.881 1.00 0.00 O ATOM 257 CB GLN A 15 7.852 2.368 -3.173 1.00 0.00 C ATOM 258 CG GLN A 15 9.097 1.930 -2.397 1.00 0.00 C ATOM 259 CD GLN A 15 9.337 2.868 -1.219 1.00 0.00 C ATOM 260 OE1 GLN A 15 8.753 2.686 -0.150 1.00 0.00 O ATOM 261 NE2 GLN A 15 10.165 3.867 -1.351 1.00 0.00 N ATOM 0 H GLN A 15 4.784 2.969 -3.022 1.00 0.00 H new ATOM 0 HA GLN A 15 6.704 1.434 -1.607 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.707 1.724 -4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.984 3.383 -3.549 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.971 0.908 -2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.965 1.932 -3.056 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.648 4.016 -2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.330 4.499 -0.568 1.00 0.00 H new ATOM 270 N ARG A 16 6.206 3.388 -0.133 1.00 0.00 N ATOM 271 CA ARG A 16 6.110 4.517 0.784 1.00 0.00 C ATOM 272 C ARG A 16 6.458 4.084 2.205 1.00 0.00 C ATOM 273 O ARG A 16 5.694 3.367 2.850 1.00 0.00 O ATOM 274 CB ARG A 16 4.693 5.092 0.757 1.00 0.00 C ATOM 275 CG ARG A 16 3.764 4.125 0.021 1.00 0.00 C ATOM 276 CD ARG A 16 2.312 4.589 0.170 1.00 0.00 C ATOM 277 NE ARG A 16 2.083 5.798 -0.614 1.00 0.00 N ATOM 278 CZ ARG A 16 2.300 7.006 -0.101 1.00 0.00 C ATOM 279 NH1 ARG A 16 2.081 8.070 -0.825 1.00 0.00 N ATOM 280 NH2 ARG A 16 2.734 7.132 1.124 1.00 0.00 N ATOM 0 H ARG A 16 5.985 2.483 0.282 1.00 0.00 H new ATOM 0 HA ARG A 16 6.819 5.281 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.335 5.254 1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.692 6.062 0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.034 4.078 -1.034 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.877 3.119 0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.636 3.800 -0.160 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.090 4.781 1.220 1.00 0.00 H new ATOM 0 HE ARG A 16 1.750 5.715 -1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.744 7.975 -1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.247 8.997 -0.433 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.908 6.302 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.899 8.060 1.514 1.00 0.00 H new TER 294 ARG A 16