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 -137:sc= -3.76 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -1.61! USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.68 K(o=-12,f=-10!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -2.75! K(o=-12!,f=-10) USER MOD Single : A 33 GLN : amide:sc= -0.557 K(o=-0.56,f=-1.6) USER MOD Single : A 36 MET CE :methyl -171:sc= -0.322 (180deg=-0.44) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 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= -0.101 X(o=-0.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.485 -3.102 -2.246 1.00 0.59 N ATOM 49 CA GLN A 33 -4.544 -3.928 -1.508 1.00 0.41 C ATOM 50 C GLN A 33 -3.116 -3.545 -1.856 1.00 0.31 C ATOM 51 O GLN A 33 -2.801 -3.273 -3.013 1.00 0.38 O ATOM 52 CB GLN A 33 -4.736 -5.420 -1.821 1.00 0.55 C ATOM 53 CG GLN A 33 -6.085 -5.996 -1.415 1.00 0.81 C ATOM 54 CD GLN A 33 -7.206 -5.579 -2.346 1.00 1.41 C ATOM 55 OE1 GLN A 33 -6.994 -5.375 -3.543 1.00 2.06 O ATOM 56 NE2 GLN A 33 -8.402 -5.444 -1.804 1.00 2.12 N ATOM 0 HA GLN A 33 -4.733 -3.758 -0.448 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.601 -5.571 -2.892 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.951 -5.985 -1.318 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.020 -7.084 -1.397 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.322 -5.674 -0.401 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.534 -5.623 -0.809 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -9.194 -5.161 -2.381 1.00 2.12 H new ATOM 65 N CYS A 34 -2.267 -3.507 -0.841 1.00 0.22 N ATOM 66 CA CYS A 34 -0.836 -3.394 -1.037 1.00 0.19 C ATOM 67 C CYS A 34 -0.364 -4.613 -1.816 1.00 0.20 C ATOM 68 O CYS A 34 -0.153 -5.671 -1.228 1.00 0.21 O ATOM 69 CB CYS A 34 -0.141 -3.343 0.328 1.00 0.18 C ATOM 70 SG CYS A 34 1.658 -3.155 0.297 1.00 0.30 S ATOM 0 H CYS A 34 -2.552 -3.554 0.137 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.595 -2.486 -1.589 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.563 -2.515 0.897 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.381 -4.258 0.870 1.00 0.18 H new ATOM 0 HG CYS A 34 2.192 -3.949 1.177 1.00 0.30 H new ATOM 75 N VAL A 35 -0.219 -4.465 -3.133 1.00 0.28 N ATOM 76 CA VAL A 35 0.116 -5.583 -4.020 1.00 0.33 C ATOM 77 C VAL A 35 1.373 -6.327 -3.547 1.00 0.28 C ATOM 78 O VAL A 35 1.598 -7.486 -3.898 1.00 0.37 O ATOM 79 CB VAL A 35 0.307 -5.094 -5.479 1.00 0.48 C ATOM 80 CG1 VAL A 35 1.515 -4.174 -5.600 1.00 1.36 C ATOM 81 CG2 VAL A 35 0.417 -6.274 -6.438 1.00 1.55 C ATOM 0 H VAL A 35 -0.329 -3.573 -3.614 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.722 -6.280 -3.987 1.00 0.33 H new ATOM 0 HB VAL A 35 -0.575 -4.517 -5.755 1.00 0.48 H new ATOM 0 HG11 VAL A 35 1.622 -3.848 -6.635 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.376 -3.304 -4.958 1.00 1.36 H new ATOM 0 HG13 VAL A 35 2.413 -4.711 -5.294 1.00 1.36 H new ATOM 0 HG21 VAL A 35 0.550 -5.905 -7.455 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.272 -6.890 -6.160 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.493 -6.872 -6.385 1.00 1.55 H new ATOM 91 N MET A 36 2.171 -5.660 -2.726 1.00 0.24 N ATOM 92 CA MET A 36 3.396 -6.247 -2.215 1.00 0.27 C ATOM 93 C MET A 36 3.124 -7.252 -1.098 1.00 0.24 C ATOM 94 O MET A 36 3.605 -8.382 -1.159 1.00 0.34 O ATOM 95 CB MET A 36 4.338 -5.157 -1.717 1.00 0.34 C ATOM 96 CG MET A 36 4.815 -4.222 -2.815 1.00 0.86 C ATOM 97 SD MET A 36 5.698 -5.082 -4.131 1.00 1.19 S ATOM 98 CE MET A 36 7.093 -5.762 -3.233 1.00 2.01 C ATOM 0 H MET A 36 1.990 -4.711 -2.400 1.00 0.24 H new ATOM 0 HA MET A 36 3.867 -6.785 -3.038 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.832 -4.573 -0.948 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.203 -5.623 -1.246 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.957 -3.701 -3.240 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.467 -3.463 -2.382 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.809 -6.183 -3.938 1.00 2.01 H new ATOM 0 HE2 MET A 36 7.574 -4.972 -2.655 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.745 -6.544 -2.559 1.00 2.01 H new ATOM 108 N CYS A 37 2.335 -6.868 -0.088 1.00 0.16 N ATOM 109 CA CYS A 37 2.182 -7.732 1.082 1.00 0.17 C ATOM 110 C CYS A 37 0.742 -8.221 1.265 1.00 0.18 C ATOM 111 O CYS A 37 0.498 -9.181 1.997 1.00 0.36 O ATOM 112 CB CYS A 37 2.671 -7.017 2.346 1.00 0.21 C ATOM 113 SG CYS A 37 1.599 -5.686 2.933 1.00 0.23 S ATOM 0 H CYS A 37 1.810 -5.994 -0.057 1.00 0.16 H new ATOM 0 HA CYS A 37 2.799 -8.614 0.910 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.780 -7.753 3.142 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.662 -6.607 2.153 1.00 0.21 H new ATOM 0 HG CYS A 37 2.111 -5.157 4.005 1.00 0.23 H new ATOM 118 N GLY A 38 -0.205 -7.567 0.604 1.00 0.14 N ATOM 119 CA GLY A 38 -1.596 -7.983 0.682 1.00 0.22 C ATOM 120 C GLY A 38 -2.401 -7.207 1.711 1.00 0.27 C ATOM 121 O GLY A 38 -3.582 -7.487 1.912 1.00 0.42 O ATOM 0 H GLY A 38 -0.036 -6.753 0.013 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.059 -7.862 -0.297 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.637 -9.045 0.925 1.00 0.22 H new ATOM 125 N LYS A 39 -1.775 -6.236 2.366 1.00 0.25 N ATOM 126 CA LYS A 39 -2.487 -5.388 3.320 1.00 0.33 C ATOM 127 C LYS A 39 -3.451 -4.462 2.591 1.00 0.21 C ATOM 128 O LYS A 39 -3.039 -3.656 1.758 1.00 0.25 O ATOM 129 CB LYS A 39 -1.504 -4.559 4.156 1.00 0.53 C ATOM 130 CG LYS A 39 -1.271 -5.101 5.561 1.00 1.04 C ATOM 131 CD LYS A 39 -0.780 -6.538 5.546 1.00 1.29 C ATOM 132 CE LYS A 39 -0.489 -7.038 6.950 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.136 -8.481 6.963 1.00 2.21 N ATOM 0 H LYS A 39 -0.785 -6.016 2.257 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.052 -6.037 3.989 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.549 -4.512 3.633 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -1.878 -3.538 4.229 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.541 -4.475 6.074 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.199 -5.041 6.130 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.531 -7.176 5.079 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.122 -6.610 4.938 1.00 1.29 H new ATOM 0 HE2 LYS A 39 0.330 -6.460 7.378 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -1.361 -6.872 7.582 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 0.055 -8.783 7.940 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -0.927 -9.035 6.578 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.711 -8.636 6.380 1.00 2.21 H new ATOM 147 N ALA A 40 -4.730 -4.599 2.899 1.00 0.25 N ATOM 148 CA ALA A 40 -5.761 -3.781 2.277 1.00 0.28 C ATOM 149 C ALA A 40 -6.166 -2.632 3.187 1.00 0.26 C ATOM 150 O ALA A 40 -6.165 -2.768 4.413 1.00 0.48 O ATOM 151 CB ALA A 40 -6.977 -4.631 1.940 1.00 0.49 C ATOM 0 H ALA A 40 -5.082 -5.272 3.580 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.352 -3.363 1.357 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.740 -4.006 1.475 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.687 -5.423 1.250 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.376 -5.073 2.853 1.00 0.49 H new ATOM 157 N PHE A 41 -6.509 -1.502 2.588 1.00 0.28 N ATOM 158 CA PHE A 41 -6.966 -0.344 3.343 1.00 0.34 C ATOM 159 C PHE A 41 -8.208 0.258 2.705 1.00 0.42 C ATOM 160 O PHE A 41 -8.381 0.222 1.486 1.00 0.52 O ATOM 161 CB PHE A 41 -5.864 0.715 3.439 1.00 0.40 C ATOM 162 CG PHE A 41 -4.724 0.309 4.330 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.918 0.130 5.688 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.455 0.113 3.806 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.869 -0.234 6.508 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.402 -0.253 4.621 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.622 -0.459 5.978 1.00 0.48 C ATOM 0 H PHE A 41 -6.480 -1.361 1.578 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.215 -0.680 4.350 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.480 0.921 2.440 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.294 1.644 3.812 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.901 0.277 6.111 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.288 0.248 2.748 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.029 -0.342 7.571 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.413 -0.379 4.206 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.816 -0.795 6.613 1.00 0.48 H new ATOM 177 N THR A 42 -9.068 0.805 3.555 1.00 0.50 N ATOM 178 CA THR A 42 -10.320 1.408 3.124 1.00 0.60 C ATOM 179 C THR A 42 -10.077 2.728 2.389 1.00 0.49 C ATOM 180 O THR A 42 -10.954 3.230 1.686 1.00 0.57 O ATOM 181 CB THR A 42 -11.259 1.629 4.335 1.00 0.79 C ATOM 182 OG1 THR A 42 -12.395 2.423 3.970 1.00 1.26 O ATOM 183 CG2 THR A 42 -10.518 2.295 5.486 1.00 1.72 C ATOM 0 H THR A 42 -8.916 0.842 4.563 1.00 0.50 H new ATOM 0 HA THR A 42 -10.800 0.720 2.428 1.00 0.60 H new ATOM 0 HB THR A 42 -11.606 0.648 4.659 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.973 2.546 4.752 1.00 1.26 H new ATOM 0 HG21 THR A 42 -11.201 2.439 6.324 1.00 1.72 H new ATOM 0 HG22 THR A 42 -9.688 1.662 5.799 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.134 3.262 5.161 1.00 1.72 H new ATOM 191 N GLN A 43 -8.883 3.281 2.548 1.00 0.40 N ATOM 192 CA GLN A 43 -8.512 4.506 1.853 1.00 0.35 C ATOM 193 C GLN A 43 -7.363 4.243 0.889 1.00 0.27 C ATOM 194 O GLN A 43 -6.271 3.836 1.294 1.00 0.22 O ATOM 195 CB GLN A 43 -8.128 5.601 2.848 1.00 0.42 C ATOM 196 CG GLN A 43 -9.267 6.006 3.773 1.00 1.19 C ATOM 197 CD GLN A 43 -8.984 7.293 4.521 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.299 8.380 4.040 1.00 2.23 O ATOM 199 NE2 GLN A 43 -8.404 7.181 5.704 1.00 2.49 N ATOM 0 H GLN A 43 -8.154 2.901 3.152 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.376 4.848 1.283 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.287 5.256 3.449 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.788 6.478 2.298 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -10.180 6.123 3.189 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.449 5.206 4.491 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -8.159 6.260 6.067 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.202 8.016 6.254 1.00 2.49 H new ATOM 208 N ALA A 44 -7.630 4.497 -0.389 1.00 0.33 N ATOM 209 CA ALA A 44 -6.694 4.199 -1.468 1.00 0.33 C ATOM 210 C ALA A 44 -5.387 4.953 -1.323 1.00 0.22 C ATOM 211 O ALA A 44 -4.324 4.398 -1.567 1.00 0.21 O ATOM 212 CB ALA A 44 -7.327 4.512 -2.815 1.00 0.50 C ATOM 0 H ALA A 44 -8.504 4.916 -0.706 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.465 3.135 -1.409 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.618 4.285 -3.612 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.224 3.907 -2.945 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.593 5.568 -2.856 1.00 0.50 H new ATOM 218 N SER A 45 -5.450 6.208 -0.921 1.00 0.25 N ATOM 219 CA SER A 45 -4.245 7.015 -0.860 1.00 0.26 C ATOM 220 C SER A 45 -3.358 6.606 0.313 1.00 0.22 C ATOM 221 O SER A 45 -2.130 6.637 0.210 1.00 0.28 O ATOM 222 CB SER A 45 -4.596 8.501 -0.788 1.00 0.43 C ATOM 223 OG SER A 45 -5.449 8.878 -1.858 1.00 1.29 O ATOM 0 H SER A 45 -6.306 6.685 -0.636 1.00 0.25 H new ATOM 0 HA SER A 45 -3.679 6.840 -1.775 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.083 8.717 0.163 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.683 9.095 -0.820 1.00 0.43 H new ATOM 0 HG SER A 45 -5.660 9.832 -1.788 1.00 1.29 H new ATOM 229 N SER A 46 -3.976 6.208 1.418 1.00 0.23 N ATOM 230 CA SER A 46 -3.230 5.677 2.546 1.00 0.29 C ATOM 231 C SER A 46 -2.529 4.395 2.110 1.00 0.24 C ATOM 232 O SER A 46 -1.383 4.130 2.477 1.00 0.33 O ATOM 233 CB SER A 46 -4.180 5.402 3.713 1.00 0.37 C ATOM 234 OG SER A 46 -5.039 6.511 3.936 1.00 1.13 O ATOM 0 H SER A 46 -4.986 6.243 1.555 1.00 0.23 H new ATOM 0 HA SER A 46 -2.485 6.400 2.877 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.774 4.513 3.502 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.605 5.195 4.615 1.00 0.37 H new ATOM 0 HG SER A 46 -5.640 6.314 4.685 1.00 1.13 H new ATOM 240 N LEU A 47 -3.237 3.629 1.289 1.00 0.16 N ATOM 241 CA LEU A 47 -2.720 2.407 0.695 1.00 0.23 C ATOM 242 C LEU A 47 -1.458 2.700 -0.106 1.00 0.21 C ATOM 243 O LEU A 47 -0.425 2.068 0.097 1.00 0.20 O ATOM 244 CB LEU A 47 -3.792 1.823 -0.226 1.00 0.30 C ATOM 245 CG LEU A 47 -3.623 0.352 -0.661 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.380 0.127 -1.506 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.593 -0.560 0.551 1.00 0.94 C ATOM 0 H LEU A 47 -4.196 3.843 1.015 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.471 1.695 1.482 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.756 1.919 0.274 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.837 2.438 -1.125 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.485 0.110 -1.282 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.313 -0.925 -1.782 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.438 0.736 -2.408 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.496 0.409 -0.934 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.473 -1.593 0.226 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.758 -0.283 1.194 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.526 -0.460 1.105 1.00 0.94 H new ATOM 259 N ILE A 48 -1.567 3.644 -1.034 1.00 0.24 N ATOM 260 CA ILE A 48 -0.450 4.026 -1.894 1.00 0.26 C ATOM 261 C ILE A 48 0.791 4.372 -1.070 1.00 0.24 C ATOM 262 O ILE A 48 1.900 3.948 -1.394 1.00 0.24 O ATOM 263 CB ILE A 48 -0.806 5.231 -2.791 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.153 5.001 -3.490 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.295 5.474 -3.815 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.196 3.766 -4.362 1.00 0.89 C ATOM 0 H ILE A 48 -2.426 4.164 -1.212 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.237 3.164 -2.526 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.893 6.117 -2.162 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.934 4.925 -2.733 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.386 5.872 -4.102 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.029 6.327 -4.440 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.233 5.681 -3.299 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.412 4.589 -4.440 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.182 3.677 -4.819 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.440 3.846 -5.143 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.997 2.884 -3.753 1.00 0.89 H new ATOM 278 N ALA A 49 0.600 5.130 0.002 1.00 0.26 N ATOM 279 CA ALA A 49 1.703 5.468 0.887 1.00 0.29 C ATOM 280 C ALA A 49 2.309 4.197 1.479 1.00 0.23 C ATOM 281 O ALA A 49 3.530 4.015 1.497 1.00 0.24 O ATOM 282 CB ALA A 49 1.226 6.400 1.991 1.00 0.36 C ATOM 0 H ALA A 49 -0.302 5.519 0.277 1.00 0.26 H new ATOM 0 HA ALA A 49 2.473 5.983 0.312 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.062 6.645 2.647 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.831 7.315 1.549 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.443 5.909 2.569 1.00 0.36 H new ATOM 288 N HIS A 50 1.432 3.313 1.936 1.00 0.20 N ATOM 289 CA HIS A 50 1.826 2.030 2.497 1.00 0.17 C ATOM 290 C HIS A 50 2.575 1.177 1.469 1.00 0.13 C ATOM 291 O HIS A 50 3.630 0.620 1.767 1.00 0.15 O ATOM 292 CB HIS A 50 0.573 1.295 3.001 1.00 0.19 C ATOM 293 CG HIS A 50 0.804 -0.127 3.413 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.946 -0.541 4.716 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.897 -1.243 2.652 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.119 -1.866 4.710 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.102 -2.349 3.473 1.00 0.32 N ATOM 0 H HIS A 50 0.424 3.467 1.927 1.00 0.20 H new ATOM 0 HA HIS A 50 2.507 2.205 3.330 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.164 1.843 3.850 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.183 1.313 2.216 1.00 0.19 H new ATOM 0 HD2 HIS A 50 0.824 -1.271 1.575 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.255 -2.467 5.597 1.00 0.37 H new ATOM 0 HE2 HIS A 50 1.215 -3.321 3.186 1.00 0.32 H new ATOM 305 N VAL A 51 2.039 1.078 0.259 1.00 0.13 N ATOM 306 CA VAL A 51 2.621 0.210 -0.757 1.00 0.14 C ATOM 307 C VAL A 51 4.001 0.720 -1.179 1.00 0.15 C ATOM 308 O VAL A 51 4.883 -0.066 -1.540 1.00 0.17 O ATOM 309 CB VAL A 51 1.693 0.052 -1.991 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.712 1.284 -2.883 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.057 -1.197 -2.781 1.00 0.20 C ATOM 0 H VAL A 51 1.207 1.585 -0.042 1.00 0.13 H new ATOM 0 HA VAL A 51 2.735 -0.778 -0.311 1.00 0.14 H new ATOM 0 HB VAL A 51 0.674 -0.057 -1.619 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.048 1.128 -3.733 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.375 2.150 -2.314 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.726 1.458 -3.242 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.395 -1.289 -3.642 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.089 -1.123 -3.124 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.948 -2.075 -2.144 1.00 0.20 H new ATOM 321 N ARG A 52 4.194 2.034 -1.090 1.00 0.16 N ATOM 322 CA ARG A 52 5.464 2.652 -1.448 1.00 0.20 C ATOM 323 C ARG A 52 6.586 2.168 -0.531 1.00 0.18 C ATOM 324 O ARG A 52 7.751 2.174 -0.916 1.00 0.24 O ATOM 325 CB ARG A 52 5.350 4.180 -1.380 1.00 0.29 C ATOM 326 CG ARG A 52 6.641 4.910 -1.729 1.00 0.63 C ATOM 327 CD ARG A 52 7.059 4.653 -3.169 1.00 1.32 C ATOM 328 NE ARG A 52 8.383 5.198 -3.467 1.00 2.19 N ATOM 329 CZ ARG A 52 8.718 5.745 -4.636 1.00 3.12 C ATOM 330 NH1 ARG A 52 7.804 5.881 -5.592 1.00 3.46 N ATOM 331 NH2 ARG A 52 9.958 6.175 -4.843 1.00 4.10 N ATOM 0 H ARG A 52 3.483 2.692 -0.771 1.00 0.16 H new ATOM 0 HA ARG A 52 5.707 2.359 -2.469 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.564 4.507 -2.060 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.042 4.467 -0.375 1.00 0.29 H new ATOM 0 HG2 ARG A 52 6.507 5.981 -1.574 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.435 4.587 -1.056 1.00 0.63 H new ATOM 0 HD2 ARG A 52 7.059 3.580 -3.359 1.00 1.32 H new ATOM 0 HD3 ARG A 52 6.326 5.096 -3.843 1.00 1.32 H new ATOM 0 HE ARG A 52 9.093 5.157 -2.736 1.00 2.19 H new ATOM 0 HH11 ARG A 52 6.847 5.567 -5.431 1.00 3.46 H new ATOM 0 HH12 ARG A 52 8.060 6.299 -6.486 1.00 3.46 H new ATOM 0 HH21 ARG A 52 10.658 6.087 -4.106 1.00 4.10 H new ATOM 0 HH22 ARG A 52 10.210 6.593 -5.739 1.00 4.10 H new ATOM 345 N GLN A 53 6.224 1.720 0.667 1.00 0.18 N ATOM 346 CA GLN A 53 7.201 1.311 1.663 1.00 0.24 C ATOM 347 C GLN A 53 8.030 0.128 1.176 1.00 0.29 C ATOM 348 O GLN A 53 9.238 0.074 1.394 1.00 0.40 O ATOM 349 CB GLN A 53 6.500 0.944 2.961 1.00 0.33 C ATOM 350 CG GLN A 53 5.669 2.066 3.556 1.00 0.81 C ATOM 351 CD GLN A 53 6.454 3.342 3.788 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.080 3.521 4.831 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.390 4.257 2.837 1.00 1.91 N ATOM 0 H GLN A 53 5.254 1.632 0.970 1.00 0.18 H new ATOM 0 HA GLN A 53 7.874 2.151 1.835 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.855 0.084 2.782 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.248 0.635 3.691 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.832 2.279 2.891 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.246 1.731 4.503 1.00 0.81 H new ATOM 0 HE21 GLN A 53 5.860 4.071 1.985 1.00 1.91 H new ATOM 0 HE22 GLN A 53 6.870 5.149 2.954 1.00 1.91 H new ATOM 362 N HIS A 54 7.376 -0.813 0.505 1.00 0.29 N ATOM 363 CA HIS A 54 8.062 -2.003 -0.001 1.00 0.40 C ATOM 364 C HIS A 54 8.880 -1.651 -1.234 1.00 0.49 C ATOM 365 O HIS A 54 9.846 -2.331 -1.570 1.00 0.63 O ATOM 366 CB HIS A 54 7.067 -3.113 -0.367 1.00 0.42 C ATOM 367 CG HIS A 54 6.142 -3.520 0.738 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.174 -4.749 1.366 1.00 0.43 N ATOM 369 CD2 HIS A 54 5.096 -2.855 1.282 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.159 -4.788 2.246 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.481 -3.661 2.229 1.00 0.37 N ATOM 0 H HIS A 54 6.378 -0.779 0.298 1.00 0.29 H new ATOM 0 HA HIS A 54 8.715 -2.365 0.793 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.471 -2.781 -1.217 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.627 -3.989 -0.694 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.788 -1.854 1.020 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.931 -5.631 2.881 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.667 -3.427 2.797 1.00 0.37 H new