USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 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 43 GLN : amide:sc= 0.451 K(o=0.9,f=-0.95) USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0.452 USER MOD Set 1.3: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 34 CYS SG : rot -133:sc= -3.71! USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= -0.904! USER MOD Set 2.3: A 50 HIS : no HD1:sc= -1.18 K(o=-8,f=-9.1!) USER MOD Set 2.4: A 54 HIS : no HD1:sc= -2.25! K(o=-8!,f=-7.5) USER MOD Single : A 33 GLN : amide:sc= -0.528 K(o=-0.53,f=-1.7) 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 42 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 53 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.675 -3.231 -2.137 1.00 0.59 N ATOM 49 CA GLN A 33 -4.675 -4.080 -1.507 1.00 0.41 C ATOM 50 C GLN A 33 -3.268 -3.654 -1.892 1.00 0.31 C ATOM 51 O GLN A 33 -2.993 -3.345 -3.052 1.00 0.38 O ATOM 52 CB GLN A 33 -4.865 -5.552 -1.897 1.00 0.55 C ATOM 53 CG GLN A 33 -6.166 -6.182 -1.424 1.00 0.81 C ATOM 54 CD GLN A 33 -7.369 -5.731 -2.233 1.00 1.41 C ATOM 55 OE1 GLN A 33 -7.255 -5.414 -3.419 1.00 2.06 O ATOM 56 NE2 GLN A 33 -8.532 -5.718 -1.607 1.00 2.12 N ATOM 0 HA GLN A 33 -4.807 -3.971 -0.430 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.814 -5.634 -2.983 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.033 -6.129 -1.494 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.081 -7.267 -1.483 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.325 -5.931 -0.375 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.585 -5.987 -0.625 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -9.377 -5.439 -2.106 1.00 2.12 H new ATOM 65 N CYS A 34 -2.393 -3.618 -0.897 1.00 0.22 N ATOM 66 CA CYS A 34 -0.965 -3.505 -1.127 1.00 0.19 C ATOM 67 C CYS A 34 -0.506 -4.769 -1.831 1.00 0.20 C ATOM 68 O CYS A 34 -0.199 -5.755 -1.171 1.00 0.21 O ATOM 69 CB CYS A 34 -0.226 -3.369 0.212 1.00 0.18 C ATOM 70 SG CYS A 34 1.573 -3.202 0.095 1.00 0.30 S ATOM 0 H CYS A 34 -2.654 -3.666 0.088 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.750 -2.625 -1.734 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.621 -2.500 0.738 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.453 -4.242 0.823 1.00 0.18 H new ATOM 0 HG CYS A 34 2.139 -3.999 0.951 1.00 0.30 H new ATOM 75 N VAL A 35 -0.479 -4.744 -3.160 1.00 0.28 N ATOM 76 CA VAL A 35 -0.147 -5.928 -3.963 1.00 0.33 C ATOM 77 C VAL A 35 1.164 -6.574 -3.501 1.00 0.28 C ATOM 78 O VAL A 35 1.405 -7.757 -3.730 1.00 0.37 O ATOM 79 CB VAL A 35 -0.045 -5.569 -5.464 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.148 -6.814 -6.319 1.00 1.36 C ATOM 81 CG2 VAL A 35 -1.279 -4.798 -5.912 1.00 1.55 C ATOM 0 H VAL A 35 -0.684 -3.911 -3.712 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.955 -6.645 -3.821 1.00 0.33 H new ATOM 0 HB VAL A 35 0.831 -4.934 -5.598 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.216 -6.528 -7.369 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.066 -7.321 -6.021 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.699 -7.486 -6.180 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -1.191 -4.553 -6.971 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -2.167 -5.409 -5.754 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.364 -3.878 -5.333 1.00 1.55 H new ATOM 91 N MET A 36 1.995 -5.791 -2.827 1.00 0.24 N ATOM 92 CA MET A 36 3.259 -6.282 -2.305 1.00 0.27 C ATOM 93 C MET A 36 3.071 -7.254 -1.138 1.00 0.24 C ATOM 94 O MET A 36 3.669 -8.326 -1.130 1.00 0.34 O ATOM 95 CB MET A 36 4.140 -5.111 -1.877 1.00 0.34 C ATOM 96 CG MET A 36 4.721 -4.335 -3.045 1.00 0.86 C ATOM 97 SD MET A 36 5.857 -5.329 -4.029 1.00 1.19 S ATOM 98 CE MET A 36 6.347 -4.145 -5.282 1.00 2.01 C ATOM 0 H MET A 36 1.813 -4.807 -2.629 1.00 0.24 H new ATOM 0 HA MET A 36 3.747 -6.834 -3.108 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.554 -4.433 -1.256 1.00 0.34 H new ATOM 0 HB3 MET A 36 4.955 -5.486 -1.258 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.910 -3.978 -3.680 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.243 -3.455 -2.670 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.052 -4.613 -5.969 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.467 -3.814 -5.834 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.820 -3.286 -4.806 1.00 2.01 H new ATOM 108 N CYS A 37 2.256 -6.895 -0.143 1.00 0.16 N ATOM 109 CA CYS A 37 2.146 -7.746 1.043 1.00 0.17 C ATOM 110 C CYS A 37 0.710 -8.228 1.292 1.00 0.18 C ATOM 111 O CYS A 37 0.492 -9.192 2.025 1.00 0.36 O ATOM 112 CB CYS A 37 2.696 -7.024 2.272 1.00 0.21 C ATOM 113 SG CYS A 37 1.679 -5.654 2.854 1.00 0.23 S ATOM 0 H CYS A 37 1.682 -6.052 -0.132 1.00 0.16 H new ATOM 0 HA CYS A 37 2.747 -8.635 0.855 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.808 -7.746 3.081 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.692 -6.647 2.040 1.00 0.21 H new ATOM 0 HG CYS A 37 2.234 -5.114 3.898 1.00 0.23 H new ATOM 118 N GLY A 38 -0.263 -7.560 0.686 1.00 0.14 N ATOM 119 CA GLY A 38 -1.653 -7.957 0.845 1.00 0.22 C ATOM 120 C GLY A 38 -2.413 -7.102 1.841 1.00 0.27 C ATOM 121 O GLY A 38 -3.593 -7.341 2.087 1.00 0.42 O ATOM 0 H GLY A 38 -0.116 -6.749 0.086 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.151 -7.904 -0.123 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.691 -8.998 1.167 1.00 0.22 H new ATOM 125 N LYS A 39 -1.742 -6.115 2.431 1.00 0.25 N ATOM 126 CA LYS A 39 -2.394 -5.190 3.340 1.00 0.33 C ATOM 127 C LYS A 39 -3.503 -4.432 2.617 1.00 0.21 C ATOM 128 O LYS A 39 -3.241 -3.724 1.646 1.00 0.25 O ATOM 129 CB LYS A 39 -1.368 -4.204 3.881 1.00 0.53 C ATOM 130 CG LYS A 39 -1.682 -3.724 5.278 1.00 1.04 C ATOM 131 CD LYS A 39 -1.504 -4.842 6.288 1.00 1.29 C ATOM 132 CE LYS A 39 -1.992 -4.432 7.668 1.00 1.88 C ATOM 133 NZ LYS A 39 -1.746 -5.490 8.681 1.00 2.21 N ATOM 0 H LYS A 39 -0.747 -5.940 2.292 1.00 0.25 H new ATOM 0 HA LYS A 39 -2.833 -5.752 4.165 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.385 -4.675 3.878 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -1.312 -3.345 3.213 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.030 -2.889 5.535 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.706 -3.353 5.318 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -2.051 -5.724 5.955 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -0.452 -5.121 6.341 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -1.489 -3.514 7.973 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -3.059 -4.212 7.625 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -2.093 -5.171 9.608 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -2.246 -6.359 8.404 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -0.726 -5.682 8.741 1.00 2.21 H new ATOM 147 N ALA A 40 -4.730 -4.577 3.088 1.00 0.25 N ATOM 148 CA ALA A 40 -5.867 -3.970 2.420 1.00 0.28 C ATOM 149 C ALA A 40 -6.376 -2.753 3.176 1.00 0.26 C ATOM 150 O ALA A 40 -6.594 -2.806 4.387 1.00 0.48 O ATOM 151 CB ALA A 40 -6.980 -4.992 2.249 1.00 0.49 C ATOM 0 H ALA A 40 -4.963 -5.108 3.927 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.537 -3.633 1.437 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.828 -4.526 1.747 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.618 -5.827 1.650 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.293 -5.356 3.228 1.00 0.49 H new ATOM 157 N PHE A 41 -6.551 -1.661 2.452 1.00 0.28 N ATOM 158 CA PHE A 41 -7.104 -0.439 3.016 1.00 0.34 C ATOM 159 C PHE A 41 -8.263 0.036 2.154 1.00 0.42 C ATOM 160 O PHE A 41 -8.228 -0.090 0.930 1.00 0.52 O ATOM 161 CB PHE A 41 -6.040 0.664 3.101 1.00 0.40 C ATOM 162 CG PHE A 41 -4.908 0.353 4.035 1.00 0.36 C ATOM 163 CD1 PHE A 41 -5.111 0.320 5.402 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.638 0.115 3.544 1.00 0.32 C ATOM 165 CE1 PHE A 41 -4.068 0.042 6.265 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.591 -0.165 4.399 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.803 -0.196 5.762 1.00 0.48 C ATOM 0 H PHE A 41 -6.316 -1.595 1.462 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.453 -0.654 4.026 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.636 0.842 2.104 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.517 1.590 3.421 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -6.096 0.514 5.800 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.463 0.148 2.479 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.241 0.011 7.331 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.606 -0.360 4.001 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.983 -0.405 6.433 1.00 0.48 H new ATOM 177 N THR A 42 -9.292 0.571 2.792 1.00 0.50 N ATOM 178 CA THR A 42 -10.443 1.087 2.069 1.00 0.60 C ATOM 179 C THR A 42 -10.176 2.502 1.570 1.00 0.49 C ATOM 180 O THR A 42 -10.986 3.084 0.845 1.00 0.57 O ATOM 181 CB THR A 42 -11.713 1.059 2.940 1.00 0.79 C ATOM 182 OG1 THR A 42 -11.410 1.483 4.277 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.308 -0.337 2.968 1.00 1.72 C ATOM 0 H THR A 42 -9.354 0.659 3.806 1.00 0.50 H new ATOM 0 HA THR A 42 -10.609 0.438 1.209 1.00 0.60 H new ATOM 0 HB THR A 42 -12.441 1.744 2.505 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.226 1.462 4.820 1.00 1.26 H new ATOM 0 HG21 THR A 42 -13.204 -0.338 3.588 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.567 -0.642 1.954 1.00 1.72 H new ATOM 0 HG23 THR A 42 -11.580 -1.035 3.382 1.00 1.72 H new ATOM 191 N GLN A 43 -9.032 3.043 1.961 1.00 0.40 N ATOM 192 CA GLN A 43 -8.601 4.342 1.479 1.00 0.35 C ATOM 193 C GLN A 43 -7.391 4.178 0.567 1.00 0.27 C ATOM 194 O GLN A 43 -6.325 3.720 0.994 1.00 0.22 O ATOM 195 CB GLN A 43 -8.267 5.264 2.654 1.00 0.42 C ATOM 196 CG GLN A 43 -7.832 6.656 2.227 1.00 1.19 C ATOM 197 CD GLN A 43 -7.695 7.611 3.395 1.00 1.72 C ATOM 198 OE1 GLN A 43 -8.396 7.486 4.400 1.00 2.23 O ATOM 199 NE2 GLN A 43 -6.798 8.578 3.269 1.00 2.49 N ATOM 0 H GLN A 43 -8.385 2.599 2.613 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.412 4.796 0.910 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -9.141 5.347 3.300 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.474 4.810 3.248 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -6.878 6.589 1.704 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -8.557 7.057 1.518 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -6.237 8.646 2.420 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -6.668 9.254 4.021 1.00 2.49 H new ATOM 208 N ALA A 44 -7.562 4.592 -0.683 1.00 0.33 N ATOM 209 CA ALA A 44 -6.572 4.351 -1.726 1.00 0.33 C ATOM 210 C ALA A 44 -5.252 5.034 -1.431 1.00 0.22 C ATOM 211 O ALA A 44 -4.193 4.495 -1.725 1.00 0.21 O ATOM 212 CB ALA A 44 -7.109 4.814 -3.071 1.00 0.50 C ATOM 0 H ALA A 44 -8.386 5.102 -1.001 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.384 3.278 -1.756 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.363 4.630 -3.844 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.020 4.264 -3.308 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.330 5.880 -3.027 1.00 0.50 H new ATOM 218 N SER A 45 -5.308 6.205 -0.829 1.00 0.25 N ATOM 219 CA SER A 45 -4.106 6.983 -0.625 1.00 0.26 C ATOM 220 C SER A 45 -3.269 6.450 0.530 1.00 0.22 C ATOM 221 O SER A 45 -2.038 6.452 0.455 1.00 0.28 O ATOM 222 CB SER A 45 -4.466 8.451 -0.411 1.00 0.43 C ATOM 223 OG SER A 45 -5.528 8.575 0.521 1.00 1.29 O ATOM 0 H SER A 45 -6.164 6.634 -0.476 1.00 0.25 H new ATOM 0 HA SER A 45 -3.493 6.896 -1.522 1.00 0.26 H new ATOM 0 HB2 SER A 45 -3.594 8.996 -0.051 1.00 0.43 H new ATOM 0 HB3 SER A 45 -4.754 8.902 -1.360 1.00 0.43 H new ATOM 0 HG SER A 45 -5.744 9.523 0.647 1.00 1.29 H new ATOM 229 N SER A 46 -3.922 5.991 1.595 1.00 0.23 N ATOM 230 CA SER A 46 -3.203 5.354 2.687 1.00 0.29 C ATOM 231 C SER A 46 -2.484 4.131 2.146 1.00 0.24 C ATOM 232 O SER A 46 -1.336 3.848 2.498 1.00 0.33 O ATOM 233 CB SER A 46 -4.171 4.968 3.804 1.00 0.37 C ATOM 234 OG SER A 46 -4.874 6.106 4.268 1.00 1.13 O ATOM 0 H SER A 46 -4.932 6.048 1.722 1.00 0.23 H new ATOM 0 HA SER A 46 -2.473 6.046 3.106 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.877 4.221 3.440 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.622 4.512 4.628 1.00 0.37 H new ATOM 0 HG SER A 46 -5.491 5.841 4.982 1.00 1.13 H new ATOM 240 N LEU A 47 -3.173 3.449 1.241 1.00 0.16 N ATOM 241 CA LEU A 47 -2.637 2.296 0.544 1.00 0.23 C ATOM 242 C LEU A 47 -1.356 2.670 -0.186 1.00 0.21 C ATOM 243 O LEU A 47 -0.312 2.064 0.036 1.00 0.20 O ATOM 244 CB LEU A 47 -3.678 1.801 -0.462 1.00 0.30 C ATOM 245 CG LEU A 47 -3.524 0.349 -0.959 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.225 0.127 -1.724 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.617 -0.613 0.214 1.00 0.94 C ATOM 0 H LEU A 47 -4.128 3.686 0.970 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.409 1.510 1.264 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.664 1.903 -0.009 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.655 2.462 -1.329 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.339 0.157 -1.657 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.168 -0.911 -2.051 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.198 0.783 -2.594 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.378 0.350 -1.075 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.507 -1.636 -0.145 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.824 -0.392 0.929 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.586 -0.501 0.700 1.00 0.94 H new ATOM 259 N ILE A 48 -1.454 3.659 -1.070 1.00 0.24 N ATOM 260 CA ILE A 48 -0.312 4.091 -1.872 1.00 0.26 C ATOM 261 C ILE A 48 0.876 4.452 -0.986 1.00 0.24 C ATOM 262 O ILE A 48 2.016 4.094 -1.285 1.00 0.24 O ATOM 263 CB ILE A 48 -0.652 5.304 -2.764 1.00 0.32 C ATOM 264 CG1 ILE A 48 -1.948 5.061 -3.549 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.503 5.596 -3.713 1.00 0.39 C ATOM 266 CD1 ILE A 48 -1.930 3.818 -4.411 1.00 0.89 C ATOM 0 H ILE A 48 -2.314 4.177 -1.250 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.053 3.248 -2.512 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.807 6.171 -2.122 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.777 4.989 -2.845 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.142 5.926 -4.183 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.253 6.453 -4.338 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.401 5.817 -3.136 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.683 4.727 -4.345 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -2.883 3.722 -4.931 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.125 3.893 -5.142 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.769 2.942 -3.783 1.00 0.89 H new ATOM 278 N ALA A 49 0.607 5.148 0.110 1.00 0.26 N ATOM 279 CA ALA A 49 1.658 5.509 1.050 1.00 0.29 C ATOM 280 C ALA A 49 2.307 4.250 1.609 1.00 0.23 C ATOM 281 O ALA A 49 3.531 4.109 1.623 1.00 0.24 O ATOM 282 CB ALA A 49 1.086 6.359 2.173 1.00 0.36 C ATOM 0 H ALA A 49 -0.325 5.472 0.369 1.00 0.26 H new ATOM 0 HA ALA A 49 2.418 6.092 0.530 1.00 0.29 H new ATOM 0 HB1 ALA A 49 1.881 6.623 2.870 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.652 7.268 1.756 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.315 5.796 2.699 1.00 0.36 H new ATOM 288 N HIS A 50 1.459 3.329 2.039 1.00 0.20 N ATOM 289 CA HIS A 50 1.894 2.055 2.589 1.00 0.17 C ATOM 290 C HIS A 50 2.667 1.230 1.555 1.00 0.13 C ATOM 291 O HIS A 50 3.685 0.611 1.872 1.00 0.15 O ATOM 292 CB HIS A 50 0.665 1.281 3.090 1.00 0.19 C ATOM 293 CG HIS A 50 0.940 -0.147 3.437 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.152 -0.606 4.714 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.041 -1.229 2.626 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.376 -1.921 4.646 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.322 -2.353 3.391 1.00 0.32 N ATOM 0 H HIS A 50 0.446 3.445 2.016 1.00 0.20 H new ATOM 0 HA HIS A 50 2.573 2.245 3.420 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.265 1.786 3.969 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.109 1.314 2.323 1.00 0.19 H new ATOM 0 HD2 HIS A 50 0.922 -1.218 1.553 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.575 -2.551 5.500 1.00 0.37 H new ATOM 0 HE2 HIS A 50 1.458 -3.308 3.060 1.00 0.32 H new ATOM 305 N VAL A 51 2.177 1.206 0.326 1.00 0.13 N ATOM 306 CA VAL A 51 2.767 0.364 -0.704 1.00 0.14 C ATOM 307 C VAL A 51 4.114 0.927 -1.150 1.00 0.15 C ATOM 308 O VAL A 51 5.008 0.171 -1.534 1.00 0.17 O ATOM 309 CB VAL A 51 1.821 0.175 -1.920 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.840 1.380 -2.846 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.162 -1.104 -2.677 1.00 0.20 C ATOM 0 H VAL A 51 1.376 1.757 0.017 1.00 0.13 H new ATOM 0 HA VAL A 51 2.925 -0.621 -0.265 1.00 0.14 H new ATOM 0 HB VAL A 51 0.806 0.084 -1.533 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.164 1.206 -3.684 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.518 2.265 -2.298 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.851 1.534 -3.222 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.486 -1.216 -3.525 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.190 -1.051 -3.036 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.054 -1.960 -2.011 1.00 0.20 H new ATOM 321 N ARG A 52 4.265 2.249 -1.054 1.00 0.16 N ATOM 322 CA ARG A 52 5.506 2.910 -1.448 1.00 0.20 C ATOM 323 C ARG A 52 6.658 2.489 -0.536 1.00 0.18 C ATOM 324 O ARG A 52 7.828 2.588 -0.909 1.00 0.24 O ATOM 325 CB ARG A 52 5.341 4.433 -1.424 1.00 0.29 C ATOM 326 CG ARG A 52 6.586 5.173 -1.882 1.00 0.63 C ATOM 327 CD ARG A 52 6.419 6.681 -1.812 1.00 1.32 C ATOM 328 NE ARG A 52 7.648 7.376 -2.194 1.00 2.19 N ATOM 329 CZ ARG A 52 7.746 8.696 -2.341 1.00 3.12 C ATOM 330 NH1 ARG A 52 6.681 9.473 -2.171 1.00 3.46 N ATOM 331 NH2 ARG A 52 8.910 9.236 -2.673 1.00 4.10 N ATOM 0 H ARG A 52 3.543 2.881 -0.707 1.00 0.16 H new ATOM 0 HA ARG A 52 5.741 2.603 -2.467 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.504 4.712 -2.063 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.089 4.750 -0.412 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.432 4.874 -1.263 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.822 4.883 -2.906 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.606 6.989 -2.470 1.00 1.32 H new ATOM 0 HD3 ARG A 52 6.136 6.970 -0.800 1.00 1.32 H new ATOM 0 HE ARG A 52 8.483 6.814 -2.358 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.781 9.059 -1.926 1.00 3.46 H new ATOM 0 HH12 ARG A 52 6.763 10.483 -2.285 1.00 3.46 H new ATOM 0 HH21 ARG A 52 9.726 8.641 -2.815 1.00 4.10 H new ATOM 0 HH22 ARG A 52 8.989 10.247 -2.787 1.00 4.10 H new ATOM 345 N GLN A 53 6.317 2.002 0.651 1.00 0.18 N ATOM 346 CA GLN A 53 7.308 1.518 1.594 1.00 0.24 C ATOM 347 C GLN A 53 8.079 0.353 0.996 1.00 0.29 C ATOM 348 O GLN A 53 9.294 0.237 1.168 1.00 0.40 O ATOM 349 CB GLN A 53 6.632 1.082 2.883 1.00 0.33 C ATOM 350 CG GLN A 53 5.957 2.219 3.623 1.00 0.81 C ATOM 351 CD GLN A 53 6.914 3.340 3.978 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.092 4.287 3.212 1.00 1.70 O ATOM 353 NE2 GLN A 53 7.540 3.238 5.138 1.00 1.91 N ATOM 0 H GLN A 53 5.354 1.933 0.981 1.00 0.18 H new ATOM 0 HA GLN A 53 8.005 2.327 1.813 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.891 0.316 2.655 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.374 0.623 3.536 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.150 2.618 3.008 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.502 1.833 4.535 1.00 0.81 H new ATOM 0 HE21 GLN A 53 7.364 2.437 5.744 1.00 1.91 H new ATOM 0 HE22 GLN A 53 8.199 3.961 5.427 1.00 1.91 H new ATOM 362 N HIS A 54 7.361 -0.494 0.274 1.00 0.29 N ATOM 363 CA HIS A 54 7.962 -1.639 -0.396 1.00 0.40 C ATOM 364 C HIS A 54 8.709 -1.172 -1.640 1.00 0.49 C ATOM 365 O HIS A 54 9.764 -1.704 -1.988 1.00 0.63 O ATOM 366 CB HIS A 54 6.891 -2.659 -0.807 1.00 0.42 C ATOM 367 CG HIS A 54 6.061 -3.209 0.320 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.143 -4.508 0.768 1.00 0.43 N ATOM 369 CD2 HIS A 54 5.062 -2.633 1.032 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.204 -4.680 1.714 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.517 -3.573 1.908 1.00 0.37 N ATOM 0 H HIS A 54 6.354 -0.409 0.136 1.00 0.29 H new ATOM 0 HA HIS A 54 8.653 -2.116 0.299 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.225 -2.190 -1.531 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.380 -3.490 -1.315 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.738 -1.607 0.936 1.00 0.36 H new ATOM 0 HE1 HIS A 54 5.035 -5.605 2.246 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.747 -3.432 2.562 1.00 0.37 H new