USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 34 CYS SG : rot -57:sc= -3.57! USER MOD Set 1.2: A 37 CYS SG : rot -60:sc= -0.885! USER MOD Set 1.3: A 50 HIS : no HD1:sc= -1.57 K(o=-8.7,f=-9.7!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -2.71! K(o=-8.7!,f=-7.4) USER MOD Single : A 33 GLN : amide:sc= -1.62! K(o=-1.6!,f=-0.42) USER MOD Single : A 36 MET CE :methyl -163:sc= -0.0838 (180deg=-0.483) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.053 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.875 -3.562 -1.794 1.00 0.59 N ATOM 49 CA GLN A 33 -4.810 -4.343 -1.191 1.00 0.41 C ATOM 50 C GLN A 33 -3.447 -3.867 -1.664 1.00 0.31 C ATOM 51 O GLN A 33 -3.251 -3.603 -2.851 1.00 0.38 O ATOM 52 CB GLN A 33 -4.961 -5.832 -1.536 1.00 0.55 C ATOM 53 CG GLN A 33 -6.156 -6.514 -0.883 1.00 0.81 C ATOM 54 CD GLN A 33 -7.491 -6.137 -1.506 1.00 1.41 C ATOM 55 OE1 GLN A 33 -8.509 -6.071 -0.820 1.00 2.06 O ATOM 56 NE2 GLN A 33 -7.504 -5.923 -2.811 1.00 2.12 N ATOM 0 HA GLN A 33 -4.884 -4.209 -0.112 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -5.047 -5.934 -2.618 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.052 -6.355 -1.237 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.027 -7.594 -0.948 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.175 -6.259 0.177 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -6.638 -5.987 -3.347 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -8.380 -5.694 -3.282 1.00 2.12 H new ATOM 65 N CYS A 34 -2.524 -3.730 -0.723 1.00 0.22 N ATOM 66 CA CYS A 34 -1.121 -3.518 -1.037 1.00 0.19 C ATOM 67 C CYS A 34 -0.651 -4.677 -1.904 1.00 0.20 C ATOM 68 O CYS A 34 -0.484 -5.790 -1.406 1.00 0.21 O ATOM 69 CB CYS A 34 -0.312 -3.475 0.261 1.00 0.18 C ATOM 70 SG CYS A 34 1.459 -3.123 0.090 1.00 0.30 S ATOM 0 H CYS A 34 -2.727 -3.763 0.276 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.984 -2.576 -1.567 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.750 -2.719 0.913 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.423 -4.435 0.766 1.00 0.18 H new ATOM 0 HG CYS A 34 2.003 -4.007 -0.693 1.00 0.30 H new ATOM 75 N VAL A 35 -0.455 -4.409 -3.190 1.00 0.28 N ATOM 76 CA VAL A 35 -0.134 -5.446 -4.173 1.00 0.33 C ATOM 77 C VAL A 35 1.050 -6.309 -3.727 1.00 0.28 C ATOM 78 O VAL A 35 1.160 -7.474 -4.107 1.00 0.37 O ATOM 79 CB VAL A 35 0.176 -4.814 -5.552 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.359 -5.884 -6.618 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.923 -3.836 -5.954 1.00 1.55 C ATOM 0 H VAL A 35 -0.513 -3.470 -3.583 1.00 0.28 H new ATOM 0 HA VAL A 35 -1.011 -6.089 -4.256 1.00 0.33 H new ATOM 0 HB VAL A 35 1.113 -4.264 -5.466 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.575 -5.410 -7.576 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.187 -6.536 -6.340 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.554 -6.473 -6.703 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.687 -3.403 -6.926 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -1.875 -4.363 -6.014 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.994 -3.042 -5.210 1.00 1.55 H new ATOM 91 N MET A 36 1.909 -5.746 -2.891 1.00 0.24 N ATOM 92 CA MET A 36 3.116 -6.434 -2.468 1.00 0.27 C ATOM 93 C MET A 36 2.884 -7.365 -1.273 1.00 0.24 C ATOM 94 O MET A 36 3.348 -8.502 -1.286 1.00 0.34 O ATOM 95 CB MET A 36 4.209 -5.422 -2.133 1.00 0.34 C ATOM 96 CG MET A 36 4.642 -4.577 -3.322 1.00 0.86 C ATOM 97 SD MET A 36 5.309 -5.560 -4.677 1.00 1.19 S ATOM 98 CE MET A 36 6.734 -6.314 -3.893 1.00 2.01 C ATOM 0 H MET A 36 1.791 -4.814 -2.493 1.00 0.24 H new ATOM 0 HA MET A 36 3.431 -7.059 -3.304 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.853 -4.764 -1.341 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.076 -5.953 -1.740 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.789 -4.002 -3.683 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.395 -3.859 -2.996 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.409 -6.699 -4.658 1.00 2.01 H new ATOM 0 HE2 MET A 36 7.255 -5.569 -3.291 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.406 -7.133 -3.253 1.00 2.01 H new ATOM 108 N CYS A 37 2.172 -6.909 -0.238 1.00 0.16 N ATOM 109 CA CYS A 37 2.085 -7.708 0.989 1.00 0.17 C ATOM 110 C CYS A 37 0.654 -8.162 1.297 1.00 0.18 C ATOM 111 O CYS A 37 0.431 -8.935 2.226 1.00 0.36 O ATOM 112 CB CYS A 37 2.679 -6.940 2.173 1.00 0.21 C ATOM 113 SG CYS A 37 1.655 -5.588 2.789 1.00 0.23 S ATOM 0 H CYS A 37 1.665 -6.024 -0.221 1.00 0.16 H new ATOM 0 HA CYS A 37 2.671 -8.612 0.823 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.860 -7.641 2.988 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.648 -6.538 1.878 1.00 0.21 H new ATOM 0 HG CYS A 37 1.459 -4.724 1.838 1.00 0.23 H new ATOM 118 N GLY A 38 -0.316 -7.680 0.527 1.00 0.14 N ATOM 119 CA GLY A 38 -1.680 -8.163 0.668 1.00 0.22 C ATOM 120 C GLY A 38 -2.501 -7.412 1.703 1.00 0.27 C ATOM 121 O GLY A 38 -3.690 -7.688 1.866 1.00 0.42 O ATOM 0 H GLY A 38 -0.184 -6.966 -0.190 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.181 -8.092 -0.298 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.654 -9.219 0.937 1.00 0.22 H new ATOM 125 N LYS A 39 -1.885 -6.471 2.403 1.00 0.25 N ATOM 126 CA LYS A 39 -2.597 -5.678 3.405 1.00 0.33 C ATOM 127 C LYS A 39 -3.497 -4.651 2.736 1.00 0.21 C ATOM 128 O LYS A 39 -3.049 -3.888 1.884 1.00 0.25 O ATOM 129 CB LYS A 39 -1.615 -4.982 4.352 1.00 0.53 C ATOM 130 CG LYS A 39 -1.198 -5.830 5.547 1.00 1.04 C ATOM 131 CD LYS A 39 -0.536 -7.129 5.124 1.00 1.29 C ATOM 132 CE LYS A 39 -0.175 -7.983 6.325 1.00 1.88 C ATOM 133 NZ LYS A 39 0.429 -9.277 5.923 1.00 2.21 N ATOM 0 H LYS A 39 -0.898 -6.235 2.300 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.217 -6.357 3.991 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.724 -4.700 3.791 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.068 -4.060 4.715 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.511 -5.261 6.172 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.074 -6.052 6.156 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.207 -7.685 4.469 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.363 -6.910 4.548 1.00 1.29 H new ATOM 0 HE2 LYS A 39 0.523 -7.439 6.961 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -1.069 -8.169 6.920 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 0.661 -9.830 6.772 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -0.246 -9.808 5.337 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 1.296 -9.101 5.377 1.00 2.21 H new ATOM 147 N ALA A 40 -4.762 -4.639 3.124 1.00 0.25 N ATOM 148 CA ALA A 40 -5.747 -3.777 2.492 1.00 0.28 C ATOM 149 C ALA A 40 -6.074 -2.568 3.356 1.00 0.26 C ATOM 150 O ALA A 40 -5.908 -2.597 4.578 1.00 0.48 O ATOM 151 CB ALA A 40 -7.013 -4.560 2.197 1.00 0.49 C ATOM 0 H ALA A 40 -5.132 -5.219 3.877 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.318 -3.414 1.558 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.744 -3.905 1.724 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.781 -5.388 1.527 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.425 -4.950 3.128 1.00 0.49 H new ATOM 157 N PHE A 41 -6.523 -1.505 2.707 1.00 0.28 N ATOM 158 CA PHE A 41 -6.993 -0.312 3.392 1.00 0.34 C ATOM 159 C PHE A 41 -8.251 0.210 2.713 1.00 0.42 C ATOM 160 O PHE A 41 -8.458 -0.001 1.516 1.00 0.52 O ATOM 161 CB PHE A 41 -5.915 0.778 3.404 1.00 0.40 C ATOM 162 CG PHE A 41 -4.809 0.527 4.392 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.978 0.840 5.731 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.601 -0.018 3.984 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.965 0.612 6.645 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.586 -0.248 4.893 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.768 0.068 6.225 1.00 0.48 C ATOM 0 H PHE A 41 -6.572 -1.446 1.690 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.220 -0.577 4.425 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.486 0.862 2.406 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.383 1.736 3.632 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.912 1.267 6.065 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.452 -0.266 2.943 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.111 0.859 7.686 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.651 -0.675 4.562 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.975 -0.110 6.937 1.00 0.48 H new ATOM 177 N THR A 42 -9.083 0.892 3.491 1.00 0.50 N ATOM 178 CA THR A 42 -10.347 1.428 3.008 1.00 0.60 C ATOM 179 C THR A 42 -10.125 2.618 2.080 1.00 0.49 C ATOM 180 O THR A 42 -11.044 3.070 1.392 1.00 0.57 O ATOM 181 CB THR A 42 -11.219 1.863 4.197 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.397 2.528 5.169 1.00 1.26 O ATOM 183 CG2 THR A 42 -11.903 0.666 4.840 1.00 1.72 C ATOM 0 H THR A 42 -8.899 1.088 4.475 1.00 0.50 H new ATOM 0 HA THR A 42 -10.852 0.642 2.446 1.00 0.60 H new ATOM 0 HB THR A 42 -11.990 2.541 3.832 1.00 0.79 H new ATOM 0 HG1 THR A 42 -10.950 2.808 5.928 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.513 1.003 5.678 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.538 0.171 4.105 1.00 1.72 H new ATOM 0 HG23 THR A 42 -11.149 -0.035 5.199 1.00 1.72 H new ATOM 191 N GLN A 43 -8.902 3.132 2.082 1.00 0.40 N ATOM 192 CA GLN A 43 -8.533 4.244 1.228 1.00 0.35 C ATOM 193 C GLN A 43 -7.274 3.901 0.449 1.00 0.27 C ATOM 194 O GLN A 43 -6.219 3.634 1.030 1.00 0.22 O ATOM 195 CB GLN A 43 -8.308 5.506 2.061 1.00 0.42 C ATOM 196 CG GLN A 43 -9.527 5.927 2.861 1.00 1.19 C ATOM 197 CD GLN A 43 -9.312 7.216 3.622 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.562 8.304 3.101 1.00 2.23 O ATOM 199 NE2 GLN A 43 -8.857 7.107 4.857 1.00 2.49 N ATOM 0 H GLN A 43 -8.145 2.790 2.673 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.346 4.433 0.527 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.475 5.338 2.744 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -8.018 6.322 1.399 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -10.375 6.046 2.187 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.786 5.135 3.563 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -8.663 6.186 5.250 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.700 7.944 5.418 1.00 2.49 H new ATOM 208 N ALA A 44 -7.404 3.908 -0.872 1.00 0.33 N ATOM 209 CA ALA A 44 -6.315 3.550 -1.770 1.00 0.33 C ATOM 210 C ALA A 44 -5.122 4.463 -1.597 1.00 0.22 C ATOM 211 O ALA A 44 -3.990 4.007 -1.642 1.00 0.21 O ATOM 212 CB ALA A 44 -6.794 3.574 -3.214 1.00 0.50 C ATOM 0 H ALA A 44 -8.268 4.162 -1.350 1.00 0.33 H new ATOM 0 HA ALA A 44 -5.995 2.539 -1.516 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -5.970 3.305 -3.875 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -7.608 2.860 -3.339 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.147 4.575 -3.464 1.00 0.50 H new ATOM 218 N SER A 45 -5.367 5.742 -1.376 1.00 0.25 N ATOM 219 CA SER A 45 -4.279 6.693 -1.286 1.00 0.26 C ATOM 220 C SER A 45 -3.511 6.554 0.021 1.00 0.22 C ATOM 221 O SER A 45 -2.288 6.720 0.046 1.00 0.28 O ATOM 222 CB SER A 45 -4.797 8.119 -1.467 1.00 0.43 C ATOM 223 OG SER A 45 -5.881 8.380 -0.591 1.00 1.29 O ATOM 0 H SER A 45 -6.298 6.141 -1.257 1.00 0.25 H new ATOM 0 HA SER A 45 -3.581 6.472 -2.094 1.00 0.26 H new ATOM 0 HB2 SER A 45 -3.992 8.829 -1.277 1.00 0.43 H new ATOM 0 HB3 SER A 45 -5.115 8.266 -2.499 1.00 0.43 H new ATOM 0 HG SER A 45 -6.195 9.299 -0.724 1.00 1.29 H new ATOM 229 N SER A 46 -4.210 6.251 1.103 1.00 0.23 N ATOM 230 CA SER A 46 -3.540 5.940 2.354 1.00 0.29 C ATOM 231 C SER A 46 -2.681 4.697 2.149 1.00 0.24 C ATOM 232 O SER A 46 -1.563 4.594 2.659 1.00 0.33 O ATOM 233 CB SER A 46 -4.564 5.716 3.467 1.00 0.37 C ATOM 234 OG SER A 46 -5.418 6.842 3.597 1.00 1.13 O ATOM 0 H SER A 46 -5.229 6.214 1.141 1.00 0.23 H new ATOM 0 HA SER A 46 -2.906 6.775 2.653 1.00 0.29 H new ATOM 0 HB2 SER A 46 -5.156 4.827 3.249 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.049 5.533 4.410 1.00 0.37 H new ATOM 0 HG SER A 46 -6.067 6.679 4.313 1.00 1.13 H new ATOM 240 N LEU A 47 -3.204 3.778 1.345 1.00 0.16 N ATOM 241 CA LEU A 47 -2.483 2.575 0.973 1.00 0.23 C ATOM 242 C LEU A 47 -1.236 2.906 0.166 1.00 0.21 C ATOM 243 O LEU A 47 -0.219 2.241 0.298 1.00 0.20 O ATOM 244 CB LEU A 47 -3.361 1.659 0.133 1.00 0.30 C ATOM 245 CG LEU A 47 -2.672 0.357 -0.285 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.327 -0.475 0.937 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.527 -0.448 -1.240 1.00 0.94 C ATOM 0 H LEU A 47 -4.136 3.849 0.936 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.198 2.076 1.899 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.262 1.418 0.696 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.678 2.195 -0.762 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.753 0.625 -0.807 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.838 -1.397 0.623 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.656 0.090 1.584 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -3.239 -0.716 1.483 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.003 -1.364 -1.513 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.472 -0.700 -0.758 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.722 0.140 -2.137 1.00 0.94 H new ATOM 259 N ILE A 48 -1.332 3.913 -0.691 1.00 0.24 N ATOM 260 CA ILE A 48 -0.218 4.300 -1.546 1.00 0.26 C ATOM 261 C ILE A 48 1.006 4.637 -0.708 1.00 0.24 C ATOM 262 O ILE A 48 2.126 4.256 -1.045 1.00 0.24 O ATOM 263 CB ILE A 48 -0.577 5.502 -2.440 1.00 0.32 C ATOM 264 CG1 ILE A 48 -1.873 5.212 -3.214 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.566 5.808 -3.400 1.00 0.39 C ATOM 266 CD1 ILE A 48 -1.770 4.041 -4.171 1.00 0.89 C ATOM 0 H ILE A 48 -2.172 4.478 -0.813 1.00 0.24 H new ATOM 0 HA ILE A 48 0.005 3.449 -2.190 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.737 6.377 -1.810 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.674 5.016 -2.501 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.156 6.103 -3.775 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.298 6.660 -4.025 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.465 6.044 -2.831 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.754 4.939 -4.031 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -2.724 3.901 -4.678 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -0.993 4.241 -4.909 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.519 3.138 -3.615 1.00 0.89 H new ATOM 278 N ALA A 49 0.785 5.331 0.400 1.00 0.26 N ATOM 279 CA ALA A 49 1.869 5.640 1.315 1.00 0.29 C ATOM 280 C ALA A 49 2.458 4.341 1.862 1.00 0.23 C ATOM 281 O ALA A 49 3.674 4.144 1.878 1.00 0.24 O ATOM 282 CB ALA A 49 1.375 6.530 2.445 1.00 0.36 C ATOM 0 H ALA A 49 -0.128 5.687 0.683 1.00 0.26 H new ATOM 0 HA ALA A 49 2.648 6.183 0.780 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.201 6.752 3.121 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.985 7.460 2.032 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.585 6.017 2.993 1.00 0.36 H new ATOM 288 N HIS A 50 1.566 3.452 2.274 1.00 0.20 N ATOM 289 CA HIS A 50 1.936 2.124 2.744 1.00 0.17 C ATOM 290 C HIS A 50 2.732 1.364 1.672 1.00 0.13 C ATOM 291 O HIS A 50 3.834 0.886 1.928 1.00 0.15 O ATOM 292 CB HIS A 50 0.654 1.353 3.120 1.00 0.19 C ATOM 293 CG HIS A 50 0.840 -0.110 3.401 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.804 -0.665 4.659 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.036 -1.141 2.543 1.00 0.25 C ATOM 296 CE1 HIS A 50 0.977 -1.986 4.533 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.127 -2.332 3.261 1.00 0.32 N ATOM 0 H HIS A 50 0.562 3.631 2.292 1.00 0.20 H new ATOM 0 HA HIS A 50 2.576 2.217 3.621 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.214 1.821 4.000 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.065 1.461 2.308 1.00 0.19 H new ATOM 0 HD2 HIS A 50 1.110 -1.053 1.469 1.00 0.25 H new ATOM 0 HE1 HIS A 50 0.993 -2.681 5.360 1.00 0.37 H new ATOM 0 HE2 HIS A 50 1.277 -3.270 2.888 1.00 0.32 H new ATOM 305 N VAL A 51 2.176 1.276 0.470 1.00 0.13 N ATOM 306 CA VAL A 51 2.759 0.465 -0.592 1.00 0.14 C ATOM 307 C VAL A 51 4.105 1.033 -1.049 1.00 0.15 C ATOM 308 O VAL A 51 4.971 0.297 -1.533 1.00 0.17 O ATOM 309 CB VAL A 51 1.794 0.314 -1.798 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.822 1.533 -2.709 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.098 -0.961 -2.574 1.00 0.20 C ATOM 0 H VAL A 51 1.318 1.759 0.205 1.00 0.13 H new ATOM 0 HA VAL A 51 2.929 -0.528 -0.177 1.00 0.14 H new ATOM 0 HB VAL A 51 0.782 0.240 -1.399 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.132 1.383 -3.539 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.524 2.416 -2.144 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.831 1.674 -3.097 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.410 -1.048 -3.415 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.122 -0.926 -2.945 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.979 -1.823 -1.918 1.00 0.20 H new ATOM 321 N ARG A 52 4.276 2.344 -0.882 1.00 0.16 N ATOM 322 CA ARG A 52 5.492 3.027 -1.308 1.00 0.20 C ATOM 323 C ARG A 52 6.711 2.522 -0.533 1.00 0.18 C ATOM 324 O ARG A 52 7.846 2.704 -0.962 1.00 0.24 O ATOM 325 CB ARG A 52 5.337 4.540 -1.128 1.00 0.29 C ATOM 326 CG ARG A 52 6.351 5.356 -1.916 1.00 0.63 C ATOM 327 CD ARG A 52 6.275 5.039 -3.403 1.00 1.32 C ATOM 328 NE ARG A 52 7.095 5.945 -4.205 1.00 2.19 N ATOM 329 CZ ARG A 52 7.845 5.563 -5.234 1.00 3.12 C ATOM 330 NH1 ARG A 52 7.925 4.278 -5.562 1.00 3.46 N ATOM 331 NH2 ARG A 52 8.510 6.472 -5.941 1.00 4.10 N ATOM 0 H ARG A 52 3.582 2.955 -0.452 1.00 0.16 H new ATOM 0 HA ARG A 52 5.652 2.809 -2.364 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.332 4.832 -1.433 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.432 4.783 -0.070 1.00 0.29 H new ATOM 0 HG2 ARG A 52 6.168 6.419 -1.758 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.355 5.147 -1.548 1.00 0.63 H new ATOM 0 HD2 ARG A 52 6.601 4.013 -3.571 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.238 5.102 -3.733 1.00 1.32 H new ATOM 0 HE ARG A 52 7.092 6.935 -3.959 1.00 2.19 H new ATOM 0 HH11 ARG A 52 7.410 3.581 -5.024 1.00 3.46 H new ATOM 0 HH12 ARG A 52 8.501 3.988 -6.352 1.00 3.46 H new ATOM 0 HH21 ARG A 52 8.444 7.459 -5.693 1.00 4.10 H new ATOM 0 HH22 ARG A 52 9.086 6.182 -6.731 1.00 4.10 H new ATOM 345 N GLN A 53 6.461 1.875 0.599 1.00 0.18 N ATOM 346 CA GLN A 53 7.517 1.274 1.396 1.00 0.24 C ATOM 347 C GLN A 53 8.215 0.168 0.624 1.00 0.29 C ATOM 348 O GLN A 53 9.443 0.135 0.527 1.00 0.40 O ATOM 349 CB GLN A 53 6.933 0.697 2.676 1.00 0.33 C ATOM 350 CG GLN A 53 6.613 1.738 3.724 1.00 0.81 C ATOM 351 CD GLN A 53 7.844 2.512 4.152 1.00 1.20 C ATOM 352 OE1 GLN A 53 8.148 3.577 3.608 1.00 1.70 O ATOM 353 NE2 GLN A 53 8.570 1.974 5.115 1.00 1.91 N ATOM 0 H GLN A 53 5.525 1.754 0.986 1.00 0.18 H new ATOM 0 HA GLN A 53 8.244 2.049 1.636 1.00 0.24 H new ATOM 0 HB2 GLN A 53 6.023 0.147 2.434 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.638 -0.021 3.094 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.868 2.430 3.331 1.00 0.81 H new ATOM 0 HG3 GLN A 53 6.170 1.252 4.593 1.00 0.81 H new ATOM 0 HE21 GLN A 53 8.283 1.091 5.538 1.00 1.91 H new ATOM 0 HE22 GLN A 53 9.418 2.441 5.436 1.00 1.91 H new ATOM 362 N HIS A 54 7.416 -0.724 0.050 1.00 0.29 N ATOM 363 CA HIS A 54 7.941 -1.882 -0.658 1.00 0.40 C ATOM 364 C HIS A 54 8.663 -1.442 -1.926 1.00 0.49 C ATOM 365 O HIS A 54 9.500 -2.168 -2.465 1.00 0.63 O ATOM 366 CB HIS A 54 6.814 -2.857 -1.020 1.00 0.42 C ATOM 367 CG HIS A 54 5.988 -3.325 0.147 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.071 -4.584 0.701 1.00 0.43 N ATOM 369 CD2 HIS A 54 5.000 -2.687 0.826 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.143 -4.672 1.671 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.469 -3.548 1.782 1.00 0.37 N ATOM 0 H HIS A 54 6.398 -0.665 0.062 1.00 0.29 H new ATOM 0 HA HIS A 54 8.645 -2.390 0.001 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.156 -2.377 -1.744 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.249 -3.727 -1.512 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.677 -1.671 0.652 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.974 -5.549 2.278 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.712 -3.348 2.435 1.00 0.37 H new