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 -91:sc= -3.27! USER MOD Set 1.2: A 37 CYS SG : rot -61:sc= 0.85 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -2 K(o=-6.9,f=-5.3!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -2.52! K(o=-6.9!,f=-5.3) USER MOD Single : A 33 GLN : amide:sc= -2.21! K(o=-2.2!,f=-0.6) USER MOD Single : A 36 MET CE :methyl -166:sc= -0.0361 (180deg=-0.317) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0594 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= -0.047 X(o=-0.047,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.800 -3.669 -2.145 1.00 0.59 N ATOM 49 CA GLN A 33 -4.782 -4.337 -1.354 1.00 0.41 C ATOM 50 C GLN A 33 -3.397 -3.908 -1.795 1.00 0.31 C ATOM 51 O GLN A 33 -3.157 -3.648 -2.974 1.00 0.38 O ATOM 52 CB GLN A 33 -4.889 -5.863 -1.472 1.00 0.55 C ATOM 53 CG GLN A 33 -6.207 -6.441 -0.979 1.00 0.81 C ATOM 54 CD GLN A 33 -7.335 -6.279 -1.982 1.00 1.41 C ATOM 55 OE1 GLN A 33 -8.497 -6.129 -1.609 1.00 2.06 O ATOM 56 NE2 GLN A 33 -6.999 -6.336 -3.262 1.00 2.12 N ATOM 0 HA GLN A 33 -4.945 -4.051 -0.315 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.750 -6.145 -2.516 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.074 -6.317 -0.908 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.073 -7.500 -0.758 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.485 -5.953 -0.045 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -6.022 -6.462 -3.528 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -7.717 -6.254 -3.982 1.00 2.12 H new ATOM 65 N CYS A 34 -2.504 -3.801 -0.829 1.00 0.22 N ATOM 66 CA CYS A 34 -1.091 -3.643 -1.097 1.00 0.19 C ATOM 67 C CYS A 34 -0.610 -4.895 -1.808 1.00 0.20 C ATOM 68 O CYS A 34 -0.254 -5.866 -1.152 1.00 0.21 O ATOM 69 CB CYS A 34 -0.340 -3.497 0.225 1.00 0.18 C ATOM 70 SG CYS A 34 1.416 -3.095 0.090 1.00 0.30 S ATOM 0 H CYS A 34 -2.740 -3.821 0.163 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.914 -2.760 -1.711 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.827 -2.720 0.814 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.439 -4.429 0.782 1.00 0.18 H new ATOM 0 HG CYS A 34 2.111 -4.193 0.058 1.00 0.30 H new ATOM 75 N VAL A 35 -0.614 -4.876 -3.136 1.00 0.28 N ATOM 76 CA VAL A 35 -0.299 -6.061 -3.937 1.00 0.33 C ATOM 77 C VAL A 35 1.065 -6.652 -3.556 1.00 0.28 C ATOM 78 O VAL A 35 1.361 -7.811 -3.843 1.00 0.37 O ATOM 79 CB VAL A 35 -0.313 -5.724 -5.447 1.00 0.48 C ATOM 80 CG1 VAL A 35 -0.305 -6.989 -6.291 1.00 1.36 C ATOM 81 CG2 VAL A 35 -1.516 -4.855 -5.798 1.00 1.55 C ATOM 0 H VAL A 35 -0.834 -4.047 -3.688 1.00 0.28 H new ATOM 0 HA VAL A 35 -1.069 -6.804 -3.728 1.00 0.33 H new ATOM 0 HB VAL A 35 0.594 -5.162 -5.670 1.00 0.48 H new ATOM 0 HG11 VAL A 35 -0.315 -6.721 -7.348 1.00 1.36 H new ATOM 0 HG12 VAL A 35 0.593 -7.567 -6.072 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -1.187 -7.586 -6.060 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -1.504 -4.631 -6.865 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -2.434 -5.387 -5.549 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.471 -3.925 -5.232 1.00 1.55 H new ATOM 91 N MET A 36 1.881 -5.852 -2.886 1.00 0.24 N ATOM 92 CA MET A 36 3.198 -6.291 -2.467 1.00 0.27 C ATOM 93 C MET A 36 3.135 -7.197 -1.233 1.00 0.24 C ATOM 94 O MET A 36 3.871 -8.179 -1.161 1.00 0.34 O ATOM 95 CB MET A 36 4.099 -5.086 -2.197 1.00 0.34 C ATOM 96 CG MET A 36 4.303 -4.190 -3.411 1.00 0.86 C ATOM 97 SD MET A 36 4.967 -5.074 -4.834 1.00 1.19 S ATOM 98 CE MET A 36 6.546 -5.626 -4.192 1.00 2.01 C ATOM 0 H MET A 36 1.651 -4.894 -2.622 1.00 0.24 H new ATOM 0 HA MET A 36 3.621 -6.878 -3.282 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.668 -4.495 -1.389 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.070 -5.440 -1.850 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.351 -3.735 -3.684 1.00 0.86 H new ATOM 0 HG3 MET A 36 4.980 -3.378 -3.147 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.174 -5.966 -5.015 1.00 2.01 H new ATOM 0 HE2 MET A 36 7.038 -4.801 -3.677 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.388 -6.447 -3.493 1.00 2.01 H new ATOM 108 N CYS A 37 2.276 -6.888 -0.255 1.00 0.16 N ATOM 109 CA CYS A 37 2.234 -7.711 0.956 1.00 0.17 C ATOM 110 C CYS A 37 0.844 -8.312 1.214 1.00 0.18 C ATOM 111 O CYS A 37 0.732 -9.403 1.775 1.00 0.36 O ATOM 112 CB CYS A 37 2.733 -6.924 2.172 1.00 0.21 C ATOM 113 SG CYS A 37 1.630 -5.617 2.740 1.00 0.23 S ATOM 0 H CYS A 37 1.624 -6.104 -0.274 1.00 0.16 H new ATOM 0 HA CYS A 37 2.909 -8.550 0.790 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.899 -7.621 2.994 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.699 -6.483 1.928 1.00 0.21 H new ATOM 0 HG CYS A 37 1.465 -4.745 1.790 1.00 0.23 H new ATOM 118 N GLY A 38 -0.208 -7.610 0.804 1.00 0.14 N ATOM 119 CA GLY A 38 -1.560 -8.126 0.965 1.00 0.22 C ATOM 120 C GLY A 38 -2.414 -7.300 1.913 1.00 0.27 C ATOM 121 O GLY A 38 -3.606 -7.569 2.065 1.00 0.42 O ATOM 0 H GLY A 38 -0.151 -6.692 0.363 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.045 -8.163 -0.010 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.508 -9.150 1.334 1.00 0.22 H new ATOM 125 N LYS A 39 -1.808 -6.315 2.571 1.00 0.25 N ATOM 126 CA LYS A 39 -2.532 -5.422 3.454 1.00 0.33 C ATOM 127 C LYS A 39 -3.610 -4.662 2.682 1.00 0.21 C ATOM 128 O LYS A 39 -3.315 -3.986 1.697 1.00 0.25 O ATOM 129 CB LYS A 39 -1.553 -4.444 4.088 1.00 0.53 C ATOM 130 CG LYS A 39 -1.991 -3.958 5.448 1.00 1.04 C ATOM 131 CD LYS A 39 -2.149 -5.122 6.411 1.00 1.29 C ATOM 132 CE LYS A 39 -2.412 -4.649 7.832 1.00 1.88 C ATOM 133 NZ LYS A 39 -2.592 -5.788 8.770 1.00 2.21 N ATOM 0 H LYS A 39 -0.809 -6.119 2.504 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.020 -6.007 4.233 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.578 -4.923 4.178 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -1.427 -3.587 3.427 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.259 -3.252 5.840 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.936 -3.421 5.361 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -2.971 -5.757 6.081 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -1.247 -5.734 6.393 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -1.581 -4.029 8.168 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -3.303 -4.022 7.847 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -2.769 -5.424 9.728 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -3.401 -6.365 8.464 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -1.732 -6.373 8.775 1.00 2.21 H new ATOM 147 N ALA A 40 -4.849 -4.769 3.132 1.00 0.25 N ATOM 148 CA ALA A 40 -5.970 -4.171 2.424 1.00 0.28 C ATOM 149 C ALA A 40 -6.405 -2.874 3.082 1.00 0.26 C ATOM 150 O ALA A 40 -6.650 -2.825 4.289 1.00 0.48 O ATOM 151 CB ALA A 40 -7.139 -5.147 2.358 1.00 0.49 C ATOM 0 H ALA A 40 -5.105 -5.265 3.986 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.643 -3.943 1.410 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.970 -4.684 1.825 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.829 -6.051 1.833 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.455 -5.405 3.369 1.00 0.49 H new ATOM 157 N PHE A 41 -6.498 -1.823 2.283 1.00 0.28 N ATOM 158 CA PHE A 41 -6.941 -0.529 2.769 1.00 0.34 C ATOM 159 C PHE A 41 -8.111 -0.028 1.943 1.00 0.42 C ATOM 160 O PHE A 41 -8.080 -0.059 0.710 1.00 0.52 O ATOM 161 CB PHE A 41 -5.800 0.492 2.737 1.00 0.40 C ATOM 162 CG PHE A 41 -4.764 0.271 3.800 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.976 0.708 5.096 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.577 -0.377 3.503 1.00 0.32 C ATOM 165 CE1 PHE A 41 -4.022 0.507 6.074 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.621 -0.581 4.477 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.850 -0.136 5.771 1.00 0.48 C ATOM 0 H PHE A 41 -6.271 -1.843 1.289 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.262 -0.650 3.804 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.319 0.456 1.760 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.216 1.493 2.850 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.898 1.212 5.345 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.397 -0.727 2.497 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.200 0.857 7.080 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.698 -1.085 4.233 1.00 0.36 H new ATOM 0 HZ PHE A 41 -2.106 -0.296 6.538 1.00 0.48 H new ATOM 177 N THR A 42 -9.144 0.414 2.637 1.00 0.50 N ATOM 178 CA THR A 42 -10.323 0.968 1.998 1.00 0.60 C ATOM 179 C THR A 42 -10.041 2.369 1.465 1.00 0.49 C ATOM 180 O THR A 42 -10.750 2.872 0.593 1.00 0.57 O ATOM 181 CB THR A 42 -11.507 1.002 2.981 1.00 0.79 C ATOM 182 OG1 THR A 42 -11.025 1.286 4.302 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.250 -0.326 2.979 1.00 1.72 C ATOM 0 H THR A 42 -9.189 0.399 3.656 1.00 0.50 H new ATOM 0 HA THR A 42 -10.586 0.325 1.158 1.00 0.60 H new ATOM 0 HB THR A 42 -12.199 1.783 2.666 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.779 1.309 4.927 1.00 1.26 H new ATOM 0 HG21 THR A 42 -13.082 -0.278 3.681 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.631 -0.528 1.978 1.00 1.72 H new ATOM 0 HG23 THR A 42 -11.570 -1.124 3.277 1.00 1.72 H new ATOM 191 N GLN A 43 -8.993 2.987 1.996 1.00 0.40 N ATOM 192 CA GLN A 43 -8.542 4.281 1.509 1.00 0.35 C ATOM 193 C GLN A 43 -7.347 4.088 0.585 1.00 0.27 C ATOM 194 O GLN A 43 -6.276 3.642 1.011 1.00 0.22 O ATOM 195 CB GLN A 43 -8.154 5.178 2.682 1.00 0.42 C ATOM 196 CG GLN A 43 -9.277 5.394 3.681 1.00 1.19 C ATOM 197 CD GLN A 43 -8.836 6.207 4.879 1.00 1.72 C ATOM 198 OE1 GLN A 43 -8.374 5.657 5.879 1.00 2.23 O ATOM 199 NE2 GLN A 43 -8.976 7.520 4.791 1.00 2.49 N ATOM 0 H GLN A 43 -8.440 2.610 2.766 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.352 4.758 0.957 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.300 4.738 3.198 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.831 6.145 2.297 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -10.106 5.900 3.187 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.650 4.427 4.019 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -9.363 7.936 3.944 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.697 8.116 5.570 1.00 2.49 H new ATOM 208 N ALA A 44 -7.535 4.474 -0.671 1.00 0.33 N ATOM 209 CA ALA A 44 -6.558 4.213 -1.719 1.00 0.33 C ATOM 210 C ALA A 44 -5.241 4.908 -1.459 1.00 0.22 C ATOM 211 O ALA A 44 -4.187 4.301 -1.595 1.00 0.21 O ATOM 212 CB ALA A 44 -7.111 4.627 -3.073 1.00 0.50 C ATOM 0 H ALA A 44 -8.365 4.974 -0.990 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.366 3.140 -1.720 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.369 4.426 -3.846 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.018 4.061 -3.284 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.343 5.692 -3.061 1.00 0.50 H new ATOM 218 N SER A 45 -5.288 6.164 -1.066 1.00 0.25 N ATOM 219 CA SER A 45 -4.066 6.929 -0.949 1.00 0.26 C ATOM 220 C SER A 45 -3.361 6.654 0.367 1.00 0.22 C ATOM 221 O SER A 45 -2.157 6.890 0.487 1.00 0.28 O ATOM 222 CB SER A 45 -4.345 8.419 -1.121 1.00 0.43 C ATOM 223 OG SER A 45 -5.041 8.663 -2.329 1.00 1.29 O ATOM 0 H SER A 45 -6.142 6.668 -0.827 1.00 0.25 H new ATOM 0 HA SER A 45 -3.397 6.612 -1.749 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.932 8.784 -0.278 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.406 8.972 -1.119 1.00 0.43 H new ATOM 0 HG SER A 45 -5.212 9.624 -2.420 1.00 1.29 H new ATOM 229 N SER A 46 -4.093 6.149 1.349 1.00 0.23 N ATOM 230 CA SER A 46 -3.454 5.678 2.560 1.00 0.29 C ATOM 231 C SER A 46 -2.581 4.492 2.184 1.00 0.24 C ATOM 232 O SER A 46 -1.426 4.377 2.608 1.00 0.33 O ATOM 233 CB SER A 46 -4.491 5.278 3.615 1.00 0.37 C ATOM 234 OG SER A 46 -3.868 4.985 4.855 1.00 1.13 O ATOM 0 H SER A 46 -5.109 6.057 1.330 1.00 0.23 H new ATOM 0 HA SER A 46 -2.851 6.473 2.999 1.00 0.29 H new ATOM 0 HB2 SER A 46 -5.210 6.086 3.747 1.00 0.37 H new ATOM 0 HB3 SER A 46 -5.049 4.408 3.270 1.00 0.37 H new ATOM 0 HG SER A 46 -4.550 4.734 5.512 1.00 1.13 H new ATOM 240 N LEU A 47 -3.134 3.647 1.323 1.00 0.16 N ATOM 241 CA LEU A 47 -2.417 2.500 0.814 1.00 0.23 C ATOM 242 C LEU A 47 -1.222 2.926 -0.018 1.00 0.21 C ATOM 243 O LEU A 47 -0.176 2.303 0.049 1.00 0.20 O ATOM 244 CB LEU A 47 -3.316 1.634 -0.053 1.00 0.30 C ATOM 245 CG LEU A 47 -2.607 0.397 -0.620 1.00 0.50 C ATOM 246 CD1 LEU A 47 -1.925 -0.377 0.493 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.563 -0.516 -1.349 1.00 0.94 C ATOM 0 H LEU A 47 -4.084 3.742 0.964 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.078 1.930 1.679 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.176 1.313 0.535 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.700 2.234 -0.878 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.864 0.752 -1.334 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.426 -1.252 0.075 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.189 0.261 0.982 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -2.669 -0.697 1.222 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.020 -1.379 -1.734 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.339 -0.853 -0.662 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.021 0.024 -2.178 1.00 0.94 H new ATOM 259 N ILE A 48 -1.391 3.960 -0.834 1.00 0.24 N ATOM 260 CA ILE A 48 -0.301 4.437 -1.682 1.00 0.26 C ATOM 261 C ILE A 48 0.952 4.705 -0.850 1.00 0.24 C ATOM 262 O ILE A 48 2.051 4.281 -1.213 1.00 0.24 O ATOM 263 CB ILE A 48 -0.684 5.715 -2.455 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.007 5.512 -3.204 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.425 6.097 -3.425 1.00 0.39 C ATOM 266 CD1 ILE A 48 -1.975 4.395 -4.225 1.00 0.89 C ATOM 0 H ILE A 48 -2.263 4.481 -0.928 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.098 3.649 -2.407 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.815 6.528 -1.741 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.794 5.305 -2.479 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.274 6.442 -3.707 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.141 7.001 -3.964 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.346 6.279 -2.871 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.583 5.285 -4.135 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -2.948 4.317 -4.710 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.213 4.609 -4.974 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.741 3.454 -3.727 1.00 0.89 H new ATOM 278 N ALA A 49 0.777 5.382 0.281 1.00 0.26 N ATOM 279 CA ALA A 49 1.896 5.662 1.168 1.00 0.29 C ATOM 280 C ALA A 49 2.474 4.356 1.702 1.00 0.23 C ATOM 281 O ALA A 49 3.689 4.156 1.730 1.00 0.24 O ATOM 282 CB ALA A 49 1.459 6.562 2.312 1.00 0.36 C ATOM 0 H ALA A 49 -0.122 5.743 0.601 1.00 0.26 H new ATOM 0 HA ALA A 49 2.670 6.184 0.605 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.309 6.760 2.964 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.082 7.503 1.911 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.671 6.069 2.882 1.00 0.36 H new ATOM 288 N HIS A 50 1.576 3.463 2.090 1.00 0.20 N ATOM 289 CA HIS A 50 1.937 2.143 2.584 1.00 0.17 C ATOM 290 C HIS A 50 2.696 1.340 1.521 1.00 0.13 C ATOM 291 O HIS A 50 3.743 0.761 1.798 1.00 0.15 O ATOM 292 CB HIS A 50 0.655 1.409 3.016 1.00 0.19 C ATOM 293 CG HIS A 50 0.833 -0.046 3.334 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.842 -0.562 4.609 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.990 -1.102 2.500 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.000 -1.886 4.515 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.097 -2.271 3.248 1.00 0.32 N ATOM 0 H HIS A 50 0.571 3.635 2.071 1.00 0.20 H new ATOM 0 HA HIS A 50 2.604 2.249 3.440 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.246 1.910 3.894 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.085 1.504 2.221 1.00 0.19 H new ATOM 0 HD2 HIS A 50 1.026 -1.046 1.422 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.043 -2.556 5.361 1.00 0.37 H new ATOM 0 HE2 HIS A 50 1.223 -3.221 2.898 1.00 0.32 H new ATOM 305 N VAL A 51 2.163 1.302 0.307 1.00 0.13 N ATOM 306 CA VAL A 51 2.746 0.501 -0.757 1.00 0.14 C ATOM 307 C VAL A 51 4.115 1.055 -1.165 1.00 0.15 C ATOM 308 O VAL A 51 4.992 0.309 -1.603 1.00 0.17 O ATOM 309 CB VAL A 51 1.801 0.399 -1.983 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.970 1.572 -2.935 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.001 -0.931 -2.695 1.00 0.20 C ATOM 0 H VAL A 51 1.326 1.818 0.036 1.00 0.13 H new ATOM 0 HA VAL A 51 2.885 -0.508 -0.370 1.00 0.14 H new ATOM 0 HB VAL A 51 0.775 0.443 -1.617 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.288 1.458 -3.778 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.746 2.501 -2.411 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.997 1.599 -3.300 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.331 -0.989 -3.553 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.034 -1.010 -3.035 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.781 -1.748 -2.008 1.00 0.20 H new ATOM 321 N ARG A 52 4.297 2.366 -0.985 1.00 0.16 N ATOM 322 CA ARG A 52 5.553 3.030 -1.329 1.00 0.20 C ATOM 323 C ARG A 52 6.697 2.527 -0.449 1.00 0.18 C ATOM 324 O ARG A 52 7.866 2.709 -0.769 1.00 0.24 O ATOM 325 CB ARG A 52 5.413 4.550 -1.195 1.00 0.29 C ATOM 326 CG ARG A 52 6.599 5.322 -1.753 1.00 0.63 C ATOM 327 CD ARG A 52 6.376 6.822 -1.677 1.00 1.32 C ATOM 328 NE ARG A 52 6.271 7.299 -0.301 1.00 2.19 N ATOM 329 CZ ARG A 52 5.326 8.133 0.130 1.00 3.12 C ATOM 330 NH1 ARG A 52 4.395 8.583 -0.706 1.00 3.46 N ATOM 331 NH2 ARG A 52 5.319 8.525 1.395 1.00 4.10 N ATOM 0 H ARG A 52 3.586 2.989 -0.601 1.00 0.16 H new ATOM 0 HA ARG A 52 5.786 2.789 -2.366 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.507 4.870 -1.710 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.288 4.804 -0.142 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.499 5.059 -1.197 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.768 5.031 -2.790 1.00 0.63 H new ATOM 0 HD2 ARG A 52 7.199 7.335 -2.175 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.466 7.079 -2.219 1.00 1.32 H new ATOM 0 HE ARG A 52 6.965 6.973 0.372 1.00 2.19 H new ATOM 0 HH11 ARG A 52 4.402 8.290 -1.683 1.00 3.46 H new ATOM 0 HH12 ARG A 52 3.674 9.221 -0.370 1.00 3.46 H new ATOM 0 HH21 ARG A 52 6.036 8.188 2.037 1.00 4.10 H new ATOM 0 HH22 ARG A 52 4.596 9.164 1.727 1.00 4.10 H new ATOM 345 N GLN A 53 6.358 1.884 0.655 1.00 0.18 N ATOM 346 CA GLN A 53 7.353 1.328 1.550 1.00 0.24 C ATOM 347 C GLN A 53 8.042 0.144 0.890 1.00 0.29 C ATOM 348 O GLN A 53 9.208 -0.144 1.151 1.00 0.40 O ATOM 349 CB GLN A 53 6.691 0.878 2.838 1.00 0.33 C ATOM 350 CG GLN A 53 5.970 1.986 3.575 1.00 0.81 C ATOM 351 CD GLN A 53 6.888 3.114 3.995 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.500 3.067 5.060 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.969 4.149 3.173 1.00 1.91 N ATOM 0 H GLN A 53 5.394 1.734 0.953 1.00 0.18 H new ATOM 0 HA GLN A 53 8.095 2.094 1.774 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.981 0.083 2.612 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.449 0.451 3.495 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.181 2.385 2.937 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.486 1.571 4.459 1.00 0.81 H new ATOM 0 HE21 GLN A 53 6.444 4.148 2.298 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.556 4.947 3.415 1.00 1.91 H new ATOM 362 N HIS A 54 7.303 -0.531 0.022 1.00 0.29 N ATOM 363 CA HIS A 54 7.810 -1.718 -0.659 1.00 0.40 C ATOM 364 C HIS A 54 8.564 -1.350 -1.931 1.00 0.49 C ATOM 365 O HIS A 54 9.098 -2.224 -2.613 1.00 0.63 O ATOM 366 CB HIS A 54 6.673 -2.672 -1.021 1.00 0.42 C ATOM 367 CG HIS A 54 5.882 -3.182 0.147 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.027 -4.439 0.692 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.884 -2.590 0.841 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.119 -4.567 1.679 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.399 -3.470 1.801 1.00 0.37 N ATOM 0 H HIS A 54 6.347 -0.278 -0.229 1.00 0.29 H new ATOM 0 HA HIS A 54 8.493 -2.210 0.033 1.00 0.40 H new ATOM 0 HB2 HIS A 54 5.995 -2.163 -1.706 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.090 -3.524 -1.559 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.520 -1.587 0.675 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.997 -5.450 2.289 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.642 -3.302 2.463 1.00 0.37 H new