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 42 THR OG1 : rot 180:sc= 0.0341 USER MOD Set 1.2: A 43 GLN : amide:sc= -0.768 K(o=-0.73,f=0.23) USER MOD Set 2.1: A 34 CYS SG : rot -62:sc= -3.8! USER MOD Set 2.2: A 37 CYS SG : rot -73:sc= 0.614 USER MOD Set 2.3: A 50 HIS : no HE2:sc= -4.47! K(o=-11!,f=-4.2) USER MOD Set 2.4: A 54 HIS : no HD1:sc= -3.4! C(o=-11!,f=-4.3!) USER MOD Single : A 33 GLN : amide:sc= -0.575 K(o=-0.57,f=-1.8!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -170:sc= -0.328 USER MOD Single : A 53 GLN : amide:sc= -3.5! K(o=-3.5!,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.447 -3.488 -2.801 1.00 0.59 N ATOM 49 CA GLN A 33 -4.661 -3.921 -1.659 1.00 0.41 C ATOM 50 C GLN A 33 -3.236 -3.430 -1.822 1.00 0.31 C ATOM 51 O GLN A 33 -2.866 -2.906 -2.872 1.00 0.38 O ATOM 52 CB GLN A 33 -4.627 -5.455 -1.535 1.00 0.55 C ATOM 53 CG GLN A 33 -5.983 -6.144 -1.502 1.00 0.81 C ATOM 54 CD GLN A 33 -6.609 -6.277 -2.874 1.00 1.41 C ATOM 55 OE1 GLN A 33 -5.914 -6.357 -3.885 1.00 2.06 O ATOM 56 NE2 GLN A 33 -7.927 -6.334 -2.916 1.00 2.12 N ATOM 0 HA GLN A 33 -5.125 -3.508 -0.763 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.056 -5.856 -2.372 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.085 -5.716 -0.626 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.871 -7.135 -1.062 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.655 -5.581 -0.854 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.468 -6.264 -2.054 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -8.404 -6.448 -3.810 1.00 2.12 H new ATOM 65 N CYS A 34 -2.447 -3.597 -0.778 1.00 0.22 N ATOM 66 CA CYS A 34 -1.014 -3.419 -0.872 1.00 0.19 C ATOM 67 C CYS A 34 -0.463 -4.585 -1.667 1.00 0.20 C ATOM 68 O CYS A 34 -0.127 -5.606 -1.083 1.00 0.21 O ATOM 69 CB CYS A 34 -0.405 -3.439 0.528 1.00 0.18 C ATOM 70 SG CYS A 34 1.303 -2.878 0.662 1.00 0.30 S ATOM 0 H CYS A 34 -2.779 -3.858 0.151 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.775 -2.470 -1.351 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -1.021 -2.818 1.178 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.462 -4.458 0.912 1.00 0.18 H new ATOM 0 HG CYS A 34 2.074 -3.665 -0.028 1.00 0.30 H new ATOM 75 N VAL A 35 -0.385 -4.438 -2.988 1.00 0.28 N ATOM 76 CA VAL A 35 -0.022 -5.542 -3.881 1.00 0.33 C ATOM 77 C VAL A 35 1.254 -6.247 -3.420 1.00 0.28 C ATOM 78 O VAL A 35 1.443 -7.440 -3.662 1.00 0.37 O ATOM 79 CB VAL A 35 0.160 -5.041 -5.336 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.535 -6.185 -6.273 1.00 1.36 C ATOM 81 CG2 VAL A 35 -1.105 -4.348 -5.825 1.00 1.55 C ATOM 0 H VAL A 35 -0.570 -3.558 -3.469 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.842 -6.259 -3.848 1.00 0.33 H new ATOM 0 HB VAL A 35 0.978 -4.321 -5.340 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.655 -5.801 -7.286 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.471 -6.635 -5.942 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.253 -6.938 -6.262 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.958 -4.003 -6.848 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -1.939 -5.049 -5.794 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.324 -3.495 -5.183 1.00 1.55 H new ATOM 91 N MET A 36 2.104 -5.515 -2.717 1.00 0.24 N ATOM 92 CA MET A 36 3.383 -6.042 -2.280 1.00 0.27 C ATOM 93 C MET A 36 3.261 -6.979 -1.070 1.00 0.24 C ATOM 94 O MET A 36 4.062 -7.902 -0.939 1.00 0.34 O ATOM 95 CB MET A 36 4.347 -4.898 -1.981 1.00 0.34 C ATOM 96 CG MET A 36 4.720 -4.088 -3.215 1.00 0.86 C ATOM 97 SD MET A 36 5.545 -5.084 -4.472 1.00 1.19 S ATOM 98 CE MET A 36 5.629 -3.919 -5.833 1.00 2.01 C ATOM 0 H MET A 36 1.928 -4.550 -2.437 1.00 0.24 H new ATOM 0 HA MET A 36 3.777 -6.644 -3.098 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.896 -4.235 -1.242 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.254 -5.304 -1.533 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.820 -3.645 -3.640 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.372 -3.265 -2.922 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.116 -4.391 -6.687 1.00 2.01 H new ATOM 0 HE2 MET A 36 4.621 -3.614 -6.113 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.202 -3.043 -5.528 1.00 2.01 H new ATOM 108 N CYS A 37 2.292 -6.761 -0.173 1.00 0.16 N ATOM 109 CA CYS A 37 2.148 -7.674 0.967 1.00 0.17 C ATOM 110 C CYS A 37 0.761 -8.330 1.012 1.00 0.18 C ATOM 111 O CYS A 37 0.611 -9.449 1.499 1.00 0.36 O ATOM 112 CB CYS A 37 2.471 -6.973 2.293 1.00 0.21 C ATOM 113 SG CYS A 37 1.245 -5.768 2.845 1.00 0.23 S ATOM 0 H CYS A 37 1.621 -5.994 -0.208 1.00 0.16 H new ATOM 0 HA CYS A 37 2.877 -8.472 0.824 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.586 -7.731 3.068 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.433 -6.470 2.194 1.00 0.21 H new ATOM 0 HG CYS A 37 1.314 -4.706 2.099 1.00 0.23 H new ATOM 118 N GLY A 38 -0.245 -7.645 0.486 1.00 0.14 N ATOM 119 CA GLY A 38 -1.587 -8.200 0.445 1.00 0.22 C ATOM 120 C GLY A 38 -2.557 -7.487 1.367 1.00 0.27 C ATOM 121 O GLY A 38 -3.769 -7.637 1.229 1.00 0.42 O ATOM 0 H GLY A 38 -0.157 -6.711 0.085 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -1.963 -8.149 -0.577 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.545 -9.255 0.717 1.00 0.22 H new ATOM 125 N LYS A 39 -2.035 -6.696 2.296 1.00 0.25 N ATOM 126 CA LYS A 39 -2.884 -6.024 3.276 1.00 0.33 C ATOM 127 C LYS A 39 -3.584 -4.824 2.647 1.00 0.21 C ATOM 128 O LYS A 39 -2.960 -4.021 1.954 1.00 0.25 O ATOM 129 CB LYS A 39 -2.071 -5.599 4.504 1.00 0.53 C ATOM 130 CG LYS A 39 -1.912 -6.699 5.548 1.00 1.04 C ATOM 131 CD LYS A 39 -1.234 -7.934 4.980 1.00 1.29 C ATOM 132 CE LYS A 39 -1.216 -9.077 5.981 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.332 -8.796 7.146 1.00 2.21 N ATOM 0 H LYS A 39 -1.038 -6.504 2.393 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.647 -6.730 3.606 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.083 -5.274 4.179 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.553 -4.738 4.967 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.329 -6.320 6.387 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.892 -6.972 5.938 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.754 -8.251 4.076 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -0.212 -7.688 4.691 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -2.230 -9.263 6.334 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -0.880 -9.987 5.484 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -0.353 -9.604 7.800 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 0.642 -8.644 6.814 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -0.667 -7.943 7.638 1.00 2.21 H new ATOM 147 N ALA A 40 -4.880 -4.716 2.878 1.00 0.25 N ATOM 148 CA ALA A 40 -5.674 -3.660 2.270 1.00 0.28 C ATOM 149 C ALA A 40 -6.145 -2.659 3.314 1.00 0.26 C ATOM 150 O ALA A 40 -6.480 -3.031 4.438 1.00 0.48 O ATOM 151 CB ALA A 40 -6.865 -4.259 1.544 1.00 0.49 C ATOM 0 H ALA A 40 -5.407 -5.346 3.483 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.046 -3.130 1.553 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.454 -3.461 1.092 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.514 -4.937 0.766 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.484 -4.810 2.253 1.00 0.49 H new ATOM 157 N PHE A 41 -6.158 -1.386 2.940 1.00 0.28 N ATOM 158 CA PHE A 41 -6.685 -0.345 3.808 1.00 0.34 C ATOM 159 C PHE A 41 -7.986 0.192 3.233 1.00 0.42 C ATOM 160 O PHE A 41 -8.342 -0.138 2.099 1.00 0.52 O ATOM 161 CB PHE A 41 -5.674 0.789 3.988 1.00 0.40 C ATOM 162 CG PHE A 41 -4.433 0.368 4.720 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.483 0.031 6.063 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.218 0.308 4.063 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.342 -0.360 6.735 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.074 -0.081 4.730 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.135 -0.416 6.068 1.00 0.48 C ATOM 0 H PHE A 41 -5.810 -1.051 2.042 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.877 -0.778 4.790 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.395 1.177 3.008 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.148 1.606 4.531 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.425 0.075 6.590 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.163 0.568 3.016 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.394 -0.622 7.782 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.131 -0.123 4.205 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.241 -0.721 6.591 1.00 0.48 H new ATOM 177 N THR A 42 -8.695 1.007 3.996 1.00 0.50 N ATOM 178 CA THR A 42 -9.978 1.525 3.549 1.00 0.60 C ATOM 179 C THR A 42 -9.797 2.633 2.510 1.00 0.49 C ATOM 180 O THR A 42 -10.535 2.696 1.525 1.00 0.57 O ATOM 181 CB THR A 42 -10.838 2.027 4.736 1.00 0.79 C ATOM 182 OG1 THR A 42 -12.098 2.526 4.270 1.00 1.26 O ATOM 183 CG2 THR A 42 -10.122 3.114 5.525 1.00 1.72 C ATOM 0 H THR A 42 -8.407 1.323 4.922 1.00 0.50 H new ATOM 0 HA THR A 42 -10.510 0.698 3.078 1.00 0.60 H new ATOM 0 HB THR A 42 -11.007 1.176 5.396 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.629 2.838 5.033 1.00 1.26 H new ATOM 0 HG21 THR A 42 -10.755 3.442 6.350 1.00 1.72 H new ATOM 0 HG22 THR A 42 -9.186 2.720 5.921 1.00 1.72 H new ATOM 0 HG23 THR A 42 -9.912 3.960 4.871 1.00 1.72 H new ATOM 191 N GLN A 43 -8.806 3.493 2.714 1.00 0.40 N ATOM 192 CA GLN A 43 -8.578 4.609 1.808 1.00 0.35 C ATOM 193 C GLN A 43 -7.421 4.307 0.860 1.00 0.27 C ATOM 194 O GLN A 43 -6.323 3.934 1.283 1.00 0.22 O ATOM 195 CB GLN A 43 -8.307 5.891 2.596 1.00 0.42 C ATOM 196 CG GLN A 43 -9.442 6.294 3.530 1.00 1.19 C ATOM 197 CD GLN A 43 -10.790 6.366 2.834 1.00 1.72 C ATOM 198 OE1 GLN A 43 -11.154 7.395 2.269 1.00 2.23 O ATOM 199 NE2 GLN A 43 -11.555 5.286 2.900 1.00 2.49 N ATOM 0 H GLN A 43 -8.152 3.439 3.495 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.478 4.755 1.211 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.397 5.760 3.182 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -8.121 6.704 1.895 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.501 5.578 4.350 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.215 7.265 3.970 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -11.218 4.450 3.378 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -12.481 5.290 2.473 1.00 2.49 H new ATOM 208 N ALA A 44 -7.702 4.473 -0.430 1.00 0.33 N ATOM 209 CA ALA A 44 -6.783 4.122 -1.510 1.00 0.33 C ATOM 210 C ALA A 44 -5.434 4.819 -1.404 1.00 0.22 C ATOM 211 O ALA A 44 -4.406 4.200 -1.648 1.00 0.21 O ATOM 212 CB ALA A 44 -7.424 4.431 -2.855 1.00 0.50 C ATOM 0 H ALA A 44 -8.586 4.860 -0.759 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.588 3.053 -1.421 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.734 4.167 -3.656 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.342 3.853 -2.962 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.656 5.494 -2.912 1.00 0.50 H new ATOM 218 N SER A 45 -5.421 6.092 -1.040 1.00 0.25 N ATOM 219 CA SER A 45 -4.174 6.839 -1.044 1.00 0.26 C ATOM 220 C SER A 45 -3.333 6.528 0.190 1.00 0.22 C ATOM 221 O SER A 45 -2.102 6.592 0.134 1.00 0.28 O ATOM 222 CB SER A 45 -4.438 8.339 -1.164 1.00 0.43 C ATOM 223 OG SER A 45 -5.217 8.620 -2.315 1.00 1.29 O ATOM 0 H SER A 45 -6.242 6.620 -0.744 1.00 0.25 H new ATOM 0 HA SER A 45 -3.603 6.524 -1.918 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.955 8.695 -0.273 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.491 8.877 -1.219 1.00 0.43 H new ATOM 0 HG SER A 45 -5.377 9.585 -2.374 1.00 1.29 H new ATOM 229 N SER A 46 -3.986 6.181 1.297 1.00 0.23 N ATOM 230 CA SER A 46 -3.269 5.688 2.465 1.00 0.29 C ATOM 231 C SER A 46 -2.498 4.439 2.057 1.00 0.24 C ATOM 232 O SER A 46 -1.323 4.262 2.391 1.00 0.33 O ATOM 233 CB SER A 46 -4.245 5.343 3.594 1.00 0.37 C ATOM 234 OG SER A 46 -5.187 6.382 3.803 1.00 1.13 O ATOM 0 H SER A 46 -4.999 6.232 1.407 1.00 0.23 H new ATOM 0 HA SER A 46 -2.589 6.459 2.828 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.769 4.418 3.353 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.689 5.164 4.514 1.00 0.37 H new ATOM 0 HG SER A 46 -5.691 6.206 4.625 1.00 1.13 H new ATOM 240 N LEU A 47 -3.191 3.601 1.294 1.00 0.16 N ATOM 241 CA LEU A 47 -2.638 2.379 0.741 1.00 0.23 C ATOM 242 C LEU A 47 -1.400 2.685 -0.091 1.00 0.21 C ATOM 243 O LEU A 47 -0.334 2.128 0.149 1.00 0.20 O ATOM 244 CB LEU A 47 -3.712 1.712 -0.132 1.00 0.30 C ATOM 245 CG LEU A 47 -3.501 0.231 -0.497 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.254 0.015 -1.344 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.441 -0.619 0.761 1.00 0.94 C ATOM 0 H LEU A 47 -4.167 3.758 1.041 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.344 1.708 1.548 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.669 1.800 0.383 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.795 2.280 -1.059 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.355 -0.078 -1.100 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.150 -1.045 -1.575 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.341 0.581 -2.271 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.377 0.354 -0.793 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.292 -1.664 0.488 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.613 -0.286 1.386 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.376 -0.519 1.313 1.00 0.94 H new ATOM 259 N ILE A 48 -1.566 3.562 -1.077 1.00 0.24 N ATOM 260 CA ILE A 48 -0.477 3.928 -1.984 1.00 0.26 C ATOM 261 C ILE A 48 0.768 4.370 -1.214 1.00 0.24 C ATOM 262 O ILE A 48 1.882 3.960 -1.533 1.00 0.24 O ATOM 263 CB ILE A 48 -0.890 5.060 -2.950 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.247 4.754 -3.598 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.178 5.263 -4.018 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.289 3.449 -4.367 1.00 0.89 C ATOM 0 H ILE A 48 -2.448 4.036 -1.271 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.248 3.032 -2.561 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.987 5.982 -2.376 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -3.011 4.729 -2.821 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.506 5.569 -4.274 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.128 6.064 -4.691 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.122 5.529 -3.543 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.305 4.341 -4.586 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.283 3.309 -4.793 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.551 3.475 -5.169 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.063 2.622 -3.693 1.00 0.89 H new ATOM 278 N ALA A 49 0.573 5.197 -0.196 1.00 0.26 N ATOM 279 CA ALA A 49 1.681 5.653 0.632 1.00 0.29 C ATOM 280 C ALA A 49 2.355 4.467 1.315 1.00 0.23 C ATOM 281 O ALA A 49 3.579 4.336 1.316 1.00 0.24 O ATOM 282 CB ALA A 49 1.182 6.651 1.665 1.00 0.36 C ATOM 0 H ALA A 49 -0.339 5.565 0.076 1.00 0.26 H new ATOM 0 HA ALA A 49 2.417 6.147 -0.003 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.017 6.987 2.280 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.737 7.507 1.158 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.433 6.175 2.299 1.00 0.36 H new ATOM 288 N HIS A 50 1.529 3.590 1.860 1.00 0.20 N ATOM 289 CA HIS A 50 2.000 2.409 2.562 1.00 0.17 C ATOM 290 C HIS A 50 2.738 1.456 1.618 1.00 0.13 C ATOM 291 O HIS A 50 3.776 0.898 1.973 1.00 0.15 O ATOM 292 CB HIS A 50 0.808 1.705 3.224 1.00 0.19 C ATOM 293 CG HIS A 50 1.083 0.299 3.663 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.464 -0.055 4.934 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.021 -0.856 2.954 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.622 -1.379 4.961 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.365 -1.920 3.777 1.00 0.32 N ATOM 0 H HIS A 50 0.513 3.677 1.828 1.00 0.20 H new ATOM 0 HA HIS A 50 2.710 2.717 3.329 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.493 2.288 4.090 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.028 1.697 2.524 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.602 0.582 5.719 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.747 -0.935 1.912 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.921 -1.939 5.835 1.00 0.37 H new ATOM 305 N VAL A 51 2.201 1.267 0.418 1.00 0.13 N ATOM 306 CA VAL A 51 2.771 0.313 -0.525 1.00 0.14 C ATOM 307 C VAL A 51 4.149 0.777 -0.999 1.00 0.15 C ATOM 308 O VAL A 51 5.011 -0.044 -1.329 1.00 0.17 O ATOM 309 CB VAL A 51 1.836 0.046 -1.732 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.847 1.191 -2.730 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.205 -1.265 -2.402 1.00 0.20 C ATOM 0 H VAL A 51 1.376 1.759 0.077 1.00 0.13 H new ATOM 0 HA VAL A 51 2.883 -0.632 0.006 1.00 0.14 H new ATOM 0 HB VAL A 51 0.818 -0.028 -1.351 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.177 0.958 -3.558 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.513 2.105 -2.239 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.859 1.332 -3.110 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.541 -1.441 -3.248 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.236 -1.216 -2.754 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.104 -2.081 -1.686 1.00 0.20 H new ATOM 321 N ARG A 52 4.355 2.094 -0.998 1.00 0.16 N ATOM 322 CA ARG A 52 5.632 2.683 -1.391 1.00 0.20 C ATOM 323 C ARG A 52 6.753 2.165 -0.485 1.00 0.18 C ATOM 324 O ARG A 52 7.904 2.048 -0.909 1.00 0.24 O ATOM 325 CB ARG A 52 5.532 4.218 -1.329 1.00 0.29 C ATOM 326 CG ARG A 52 6.639 4.970 -2.068 1.00 0.63 C ATOM 327 CD ARG A 52 7.947 4.994 -1.291 1.00 1.32 C ATOM 328 NE ARG A 52 7.764 5.502 0.066 1.00 2.19 N ATOM 329 CZ ARG A 52 8.669 5.393 1.035 1.00 3.12 C ATOM 330 NH1 ARG A 52 9.840 4.807 0.799 1.00 3.46 N ATOM 331 NH2 ARG A 52 8.397 5.877 2.238 1.00 4.10 N ATOM 0 H ARG A 52 3.647 2.776 -0.727 1.00 0.16 H new ATOM 0 HA ARG A 52 5.868 2.393 -2.415 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.570 4.521 -1.742 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.541 4.525 -0.283 1.00 0.29 H new ATOM 0 HG2 ARG A 52 6.805 4.503 -3.039 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.314 5.993 -2.258 1.00 0.63 H new ATOM 0 HD2 ARG A 52 8.363 3.987 -1.249 1.00 1.32 H new ATOM 0 HD3 ARG A 52 8.671 5.616 -1.817 1.00 1.32 H new ATOM 0 HE ARG A 52 6.885 5.971 0.285 1.00 2.19 H new ATOM 0 HH11 ARG A 52 10.048 4.438 -0.129 1.00 3.46 H new ATOM 0 HH12 ARG A 52 10.530 4.727 1.546 1.00 3.46 H new ATOM 0 HH21 ARG A 52 7.500 6.329 2.415 1.00 4.10 H new ATOM 0 HH22 ARG A 52 9.085 5.798 2.987 1.00 4.10 H new ATOM 345 N GLN A 53 6.399 1.826 0.751 1.00 0.18 N ATOM 346 CA GLN A 53 7.349 1.307 1.720 1.00 0.24 C ATOM 347 C GLN A 53 7.958 -0.007 1.252 1.00 0.29 C ATOM 348 O GLN A 53 9.132 -0.276 1.494 1.00 0.40 O ATOM 349 CB GLN A 53 6.660 1.098 3.053 1.00 0.33 C ATOM 350 CG GLN A 53 6.301 2.389 3.761 1.00 0.81 C ATOM 351 CD GLN A 53 7.474 3.025 4.502 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.287 3.706 5.511 1.00 1.70 O ATOM 353 NE2 GLN A 53 8.693 2.805 4.022 1.00 1.91 N ATOM 0 H GLN A 53 5.446 1.905 1.105 1.00 0.18 H new ATOM 0 HA GLN A 53 8.152 2.037 1.827 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.752 0.515 2.896 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.310 0.508 3.699 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.915 3.100 3.030 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.497 2.193 4.470 1.00 0.81 H new ATOM 0 HE21 GLN A 53 8.816 2.237 3.184 1.00 1.91 H new ATOM 0 HE22 GLN A 53 9.506 3.205 4.491 1.00 1.91 H new ATOM 362 N HIS A 54 7.149 -0.822 0.586 1.00 0.29 N ATOM 363 CA HIS A 54 7.622 -2.090 0.053 1.00 0.40 C ATOM 364 C HIS A 54 8.370 -1.859 -1.250 1.00 0.49 C ATOM 365 O HIS A 54 9.237 -2.646 -1.630 1.00 0.63 O ATOM 366 CB HIS A 54 6.466 -3.052 -0.209 1.00 0.42 C ATOM 367 CG HIS A 54 5.649 -3.429 0.990 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.712 -4.658 1.608 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.654 -2.751 1.610 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.757 -4.691 2.550 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.081 -3.563 2.587 1.00 0.37 N ATOM 0 H HIS A 54 6.165 -0.627 0.403 1.00 0.29 H new ATOM 0 HA HIS A 54 8.285 -2.532 0.797 1.00 0.40 H new ATOM 0 HB2 HIS A 54 5.804 -2.603 -0.950 1.00 0.42 H new ATOM 0 HB3 HIS A 54 6.869 -3.963 -0.652 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.352 -1.739 1.383 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.567 -5.536 3.196 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.301 -3.331 3.202 1.00 0.37 H new