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 -62:sc= -3.11 USER MOD Set 1.2: A 37 CYS SG : rot -70:sc= -1.71! USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.33 K(o=-11,f=-5.1) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -2.63! K(o=-11!,f=-5.1) USER MOD Single : A 33 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.33) USER MOD Single : A 36 MET CE :methyl -168:sc= -0.0426 (180deg=-0.33) 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 K(o=0,f=-0.6) 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= -0.104 K(o=-0.1,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 33 -5.277 -3.217 -3.045 1.00 0.59 N ATOM 49 CA GLN A 33 -4.474 -3.926 -2.061 1.00 0.41 C ATOM 50 C GLN A 33 -3.011 -3.524 -2.195 1.00 0.31 C ATOM 51 O GLN A 33 -2.566 -3.119 -3.270 1.00 0.38 O ATOM 52 CB GLN A 33 -4.575 -5.450 -2.249 1.00 0.55 C ATOM 53 CG GLN A 33 -5.941 -6.069 -1.968 1.00 0.81 C ATOM 54 CD GLN A 33 -6.972 -5.781 -3.045 1.00 1.41 C ATOM 55 OE1 GLN A 33 -7.061 -6.497 -4.046 1.00 2.06 O ATOM 56 NE2 GLN A 33 -7.781 -4.758 -2.833 1.00 2.12 N ATOM 0 HA GLN A 33 -4.855 -3.660 -1.075 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.294 -5.689 -3.275 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.842 -5.926 -1.598 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.827 -7.148 -1.865 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.311 -5.695 -1.013 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -7.675 -4.190 -1.993 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -8.511 -4.537 -3.510 1.00 2.12 H new ATOM 65 N CYS A 34 -2.271 -3.629 -1.099 1.00 0.22 N ATOM 66 CA CYS A 34 -0.828 -3.497 -1.142 1.00 0.19 C ATOM 67 C CYS A 34 -0.275 -4.713 -1.864 1.00 0.20 C ATOM 68 O CYS A 34 -0.087 -5.756 -1.247 1.00 0.21 O ATOM 69 CB CYS A 34 -0.254 -3.444 0.274 1.00 0.18 C ATOM 70 SG CYS A 34 1.465 -2.900 0.386 1.00 0.30 S ATOM 0 H CYS A 34 -2.651 -3.806 -0.169 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.553 -2.577 -1.658 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.870 -2.774 0.874 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.334 -4.436 0.719 1.00 0.18 H new ATOM 0 HG CYS A 34 2.227 -3.733 -0.258 1.00 0.30 H new ATOM 75 N VAL A 35 -0.029 -4.576 -3.161 1.00 0.28 N ATOM 76 CA VAL A 35 0.349 -5.703 -4.020 1.00 0.33 C ATOM 77 C VAL A 35 1.537 -6.506 -3.478 1.00 0.28 C ATOM 78 O VAL A 35 1.752 -7.647 -3.878 1.00 0.37 O ATOM 79 CB VAL A 35 0.683 -5.227 -5.449 1.00 0.48 C ATOM 80 CG1 VAL A 35 -0.549 -4.637 -6.119 1.00 1.36 C ATOM 81 CG2 VAL A 35 1.820 -4.214 -5.432 1.00 1.55 C ATOM 0 H VAL A 35 -0.084 -3.683 -3.651 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.521 -6.359 -4.035 1.00 0.33 H new ATOM 0 HB VAL A 35 1.008 -6.092 -6.027 1.00 0.48 H new ATOM 0 HG11 VAL A 35 -0.293 -4.307 -7.126 1.00 1.36 H new ATOM 0 HG12 VAL A 35 -1.331 -5.394 -6.173 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.907 -3.787 -5.539 1.00 1.36 H new ATOM 0 HG21 VAL A 35 2.037 -3.893 -6.451 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.529 -3.350 -4.834 1.00 1.55 H new ATOM 0 HG23 VAL A 35 2.709 -4.672 -4.999 1.00 1.55 H new ATOM 91 N MET A 36 2.298 -5.918 -2.566 1.00 0.24 N ATOM 92 CA MET A 36 3.477 -6.581 -2.042 1.00 0.27 C ATOM 93 C MET A 36 3.192 -7.393 -0.780 1.00 0.24 C ATOM 94 O MET A 36 3.847 -8.406 -0.549 1.00 0.34 O ATOM 95 CB MET A 36 4.587 -5.570 -1.774 1.00 0.34 C ATOM 96 CG MET A 36 5.138 -4.929 -3.036 1.00 0.86 C ATOM 97 SD MET A 36 5.647 -6.143 -4.271 1.00 1.19 S ATOM 98 CE MET A 36 6.866 -7.081 -3.355 1.00 2.01 C ATOM 0 H MET A 36 2.120 -4.991 -2.178 1.00 0.24 H new ATOM 0 HA MET A 36 3.802 -7.285 -2.808 1.00 0.27 H new ATOM 0 HB2 MET A 36 4.206 -4.789 -1.116 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.399 -6.066 -1.243 1.00 0.34 H new ATOM 0 HG2 MET A 36 4.380 -4.275 -3.467 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.991 -4.301 -2.777 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.420 -7.723 -4.039 1.00 2.01 H new ATOM 0 HE2 MET A 36 7.556 -6.397 -2.861 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.365 -7.695 -2.606 1.00 2.01 H new ATOM 108 N CYS A 37 2.245 -6.964 0.058 1.00 0.16 N ATOM 109 CA CYS A 37 1.989 -7.711 1.295 1.00 0.17 C ATOM 110 C CYS A 37 0.537 -8.193 1.403 1.00 0.18 C ATOM 111 O CYS A 37 0.201 -8.987 2.284 1.00 0.36 O ATOM 112 CB CYS A 37 2.391 -6.886 2.521 1.00 0.21 C ATOM 113 SG CYS A 37 1.282 -5.520 2.916 1.00 0.23 S ATOM 0 H CYS A 37 1.663 -6.138 -0.086 1.00 0.16 H new ATOM 0 HA CYS A 37 2.611 -8.606 1.261 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.448 -7.549 3.384 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.392 -6.487 2.359 1.00 0.21 H new ATOM 0 HG CYS A 37 1.390 -4.597 2.007 1.00 0.23 H new ATOM 118 N GLY A 38 -0.320 -7.700 0.519 1.00 0.14 N ATOM 119 CA GLY A 38 -1.710 -8.132 0.496 1.00 0.22 C ATOM 120 C GLY A 38 -2.616 -7.311 1.395 1.00 0.27 C ATOM 121 O GLY A 38 -3.837 -7.453 1.337 1.00 0.42 O ATOM 0 H GLY A 38 -0.079 -7.005 -0.187 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.082 -8.078 -0.527 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.762 -9.178 0.799 1.00 0.22 H new ATOM 125 N LYS A 39 -2.033 -6.448 2.225 1.00 0.25 N ATOM 126 CA LYS A 39 -2.818 -5.613 3.132 1.00 0.33 C ATOM 127 C LYS A 39 -3.669 -4.616 2.355 1.00 0.21 C ATOM 128 O LYS A 39 -3.180 -3.949 1.442 1.00 0.25 O ATOM 129 CB LYS A 39 -1.907 -4.861 4.106 1.00 0.53 C ATOM 130 CG LYS A 39 -1.921 -5.416 5.523 1.00 1.04 C ATOM 131 CD LYS A 39 -1.349 -6.822 5.598 1.00 1.29 C ATOM 132 CE LYS A 39 -1.337 -7.321 7.031 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.701 -8.657 7.153 1.00 2.21 N ATOM 0 H LYS A 39 -1.025 -6.309 2.288 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.476 -6.272 3.699 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.886 -4.888 3.726 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.209 -3.814 4.134 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.347 -4.757 6.174 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.944 -5.422 5.898 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.942 -7.495 4.979 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -0.336 -6.829 5.197 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.803 -6.607 7.658 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -2.360 -7.371 7.405 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -0.715 -8.958 8.148 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -1.225 -9.345 6.576 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.283 -8.605 6.821 1.00 2.21 H new ATOM 147 N ALA A 40 -4.941 -4.524 2.711 1.00 0.25 N ATOM 148 CA ALA A 40 -5.850 -3.598 2.053 1.00 0.28 C ATOM 149 C ALA A 40 -6.433 -2.614 3.054 1.00 0.26 C ATOM 150 O ALA A 40 -7.073 -3.007 4.027 1.00 0.48 O ATOM 151 CB ALA A 40 -6.962 -4.356 1.343 1.00 0.49 C ATOM 0 H ALA A 40 -5.368 -5.080 3.452 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.285 -3.036 1.310 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.632 -3.647 0.857 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.529 -5.019 0.594 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.522 -4.945 2.069 1.00 0.49 H new ATOM 157 N PHE A 41 -6.201 -1.335 2.819 1.00 0.28 N ATOM 158 CA PHE A 41 -6.726 -0.295 3.691 1.00 0.34 C ATOM 159 C PHE A 41 -7.989 0.308 3.099 1.00 0.42 C ATOM 160 O PHE A 41 -8.170 0.332 1.882 1.00 0.52 O ATOM 161 CB PHE A 41 -5.681 0.802 3.913 1.00 0.40 C ATOM 162 CG PHE A 41 -4.490 0.345 4.704 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.596 0.116 6.065 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.270 0.137 4.084 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.504 -0.307 6.798 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.176 -0.284 4.812 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.294 -0.509 6.168 1.00 0.48 C ATOM 0 H PHE A 41 -5.652 -0.990 2.032 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.968 -0.749 4.652 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.344 1.172 2.945 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.150 1.640 4.429 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.544 0.270 6.560 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.174 0.306 3.022 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.598 -0.479 7.860 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.227 -0.437 4.320 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.439 -0.843 6.736 1.00 0.48 H new ATOM 177 N THR A 42 -8.860 0.788 3.981 1.00 0.50 N ATOM 178 CA THR A 42 -10.121 1.393 3.575 1.00 0.60 C ATOM 179 C THR A 42 -9.885 2.711 2.833 1.00 0.49 C ATOM 180 O THR A 42 -10.746 3.181 2.088 1.00 0.57 O ATOM 181 CB THR A 42 -11.047 1.629 4.791 1.00 0.79 C ATOM 182 OG1 THR A 42 -12.307 2.169 4.359 1.00 1.26 O ATOM 183 CG2 THR A 42 -10.399 2.568 5.799 1.00 1.72 C ATOM 0 H THR A 42 -8.712 0.768 4.990 1.00 0.50 H new ATOM 0 HA THR A 42 -10.613 0.695 2.898 1.00 0.60 H new ATOM 0 HB THR A 42 -11.216 0.668 5.277 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.885 2.313 5.137 1.00 1.26 H new ATOM 0 HG21 THR A 42 -11.072 2.716 6.643 1.00 1.72 H new ATOM 0 HG22 THR A 42 -9.464 2.133 6.152 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.196 3.528 5.324 1.00 1.72 H new ATOM 191 N GLN A 43 -8.710 3.300 3.035 1.00 0.40 N ATOM 192 CA GLN A 43 -8.341 4.518 2.333 1.00 0.35 C ATOM 193 C GLN A 43 -7.296 4.189 1.270 1.00 0.27 C ATOM 194 O GLN A 43 -6.190 3.741 1.584 1.00 0.22 O ATOM 195 CB GLN A 43 -7.791 5.553 3.318 1.00 0.42 C ATOM 196 CG GLN A 43 -7.707 6.960 2.750 1.00 1.19 C ATOM 197 CD GLN A 43 -7.086 7.939 3.724 1.00 1.72 C ATOM 198 OE1 GLN A 43 -7.173 7.766 4.937 1.00 2.23 O ATOM 199 NE2 GLN A 43 -6.475 8.988 3.202 1.00 2.49 N ATOM 0 H GLN A 43 -8.000 2.952 3.679 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.224 4.940 1.852 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -8.423 5.567 4.206 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -6.797 5.242 3.640 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -7.120 6.944 1.832 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -8.707 7.302 2.483 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -6.424 9.096 2.189 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -6.055 9.689 3.812 1.00 2.49 H new ATOM 208 N ALA A 44 -7.657 4.428 0.017 1.00 0.33 N ATOM 209 CA ALA A 44 -6.817 4.080 -1.125 1.00 0.33 C ATOM 210 C ALA A 44 -5.503 4.838 -1.123 1.00 0.22 C ATOM 211 O ALA A 44 -4.461 4.269 -1.418 1.00 0.21 O ATOM 212 CB ALA A 44 -7.570 4.334 -2.420 1.00 0.50 C ATOM 0 H ALA A 44 -8.541 4.869 -0.239 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.577 3.020 -1.045 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.936 4.072 -3.267 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.474 3.725 -2.441 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.841 5.388 -2.482 1.00 0.50 H new ATOM 218 N SER A 45 -5.542 6.112 -0.785 1.00 0.25 N ATOM 219 CA SER A 45 -4.342 6.925 -0.839 1.00 0.26 C ATOM 220 C SER A 45 -3.393 6.585 0.306 1.00 0.22 C ATOM 221 O SER A 45 -2.171 6.663 0.150 1.00 0.28 O ATOM 222 CB SER A 45 -4.704 8.414 -0.822 1.00 0.43 C ATOM 223 OG SER A 45 -3.555 9.234 -0.959 1.00 1.29 O ATOM 0 H SER A 45 -6.380 6.602 -0.474 1.00 0.25 H new ATOM 0 HA SER A 45 -3.826 6.705 -1.773 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.403 8.628 -1.631 1.00 0.43 H new ATOM 0 HB3 SER A 45 -5.214 8.654 0.111 1.00 0.43 H new ATOM 0 HG SER A 45 -3.822 10.177 -0.946 1.00 1.29 H new ATOM 229 N SER A 46 -3.946 6.194 1.448 1.00 0.23 N ATOM 230 CA SER A 46 -3.117 5.741 2.553 1.00 0.29 C ATOM 231 C SER A 46 -2.410 4.460 2.131 1.00 0.24 C ATOM 232 O SER A 46 -1.238 4.239 2.442 1.00 0.33 O ATOM 233 CB SER A 46 -3.968 5.502 3.803 1.00 0.37 C ATOM 234 OG SER A 46 -3.155 5.297 4.943 1.00 1.13 O ATOM 0 H SER A 46 -4.950 6.182 1.630 1.00 0.23 H new ATOM 0 HA SER A 46 -2.380 6.505 2.799 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.623 6.357 3.969 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.609 4.634 3.649 1.00 0.37 H new ATOM 0 HG SER A 46 -3.723 5.148 5.728 1.00 1.13 H new ATOM 240 N LEU A 47 -3.144 3.643 1.384 1.00 0.16 N ATOM 241 CA LEU A 47 -2.624 2.416 0.800 1.00 0.23 C ATOM 242 C LEU A 47 -1.432 2.728 -0.092 1.00 0.21 C ATOM 243 O LEU A 47 -0.366 2.140 0.056 1.00 0.20 O ATOM 244 CB LEU A 47 -3.737 1.760 -0.027 1.00 0.30 C ATOM 245 CG LEU A 47 -3.543 0.286 -0.448 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.345 0.087 -1.366 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.417 -0.608 0.774 1.00 0.94 C ATOM 0 H LEU A 47 -4.125 3.817 1.166 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.298 1.739 1.590 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.663 1.827 0.544 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.876 2.352 -0.932 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.432 0.006 -1.014 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.259 -0.967 -1.628 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.479 0.677 -2.273 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.438 0.409 -0.855 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.281 -1.642 0.456 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.558 -0.295 1.367 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.322 -0.530 1.377 1.00 0.94 H new ATOM 259 N ILE A 48 -1.637 3.641 -1.029 1.00 0.24 N ATOM 260 CA ILE A 48 -0.597 4.032 -1.976 1.00 0.26 C ATOM 261 C ILE A 48 0.680 4.450 -1.248 1.00 0.24 C ATOM 262 O ILE A 48 1.784 4.056 -1.629 1.00 0.24 O ATOM 263 CB ILE A 48 -1.068 5.185 -2.888 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.453 4.872 -3.468 1.00 0.35 C ATOM 265 CG2 ILE A 48 -0.065 5.427 -4.005 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.520 3.571 -4.241 1.00 0.89 C ATOM 0 H ILE A 48 -2.523 4.131 -1.156 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.386 3.160 -2.595 1.00 0.26 H new ATOM 0 HB ILE A 48 -1.139 6.093 -2.289 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -3.176 4.836 -2.654 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.753 5.688 -4.125 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.414 6.243 -4.637 1.00 0.39 H new ATOM 0 HG22 ILE A 48 0.902 5.689 -3.575 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.038 4.522 -4.604 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.532 3.423 -4.618 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.823 3.609 -5.078 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.253 2.743 -3.584 1.00 0.89 H new ATOM 278 N ALA A 49 0.527 5.229 -0.186 1.00 0.26 N ATOM 279 CA ALA A 49 1.670 5.644 0.614 1.00 0.29 C ATOM 280 C ALA A 49 2.332 4.431 1.258 1.00 0.23 C ATOM 281 O ALA A 49 3.555 4.287 1.258 1.00 0.24 O ATOM 282 CB ALA A 49 1.228 6.637 1.677 1.00 0.36 C ATOM 0 H ALA A 49 -0.372 5.584 0.140 1.00 0.26 H new ATOM 0 HA ALA A 49 2.399 6.129 -0.035 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.090 6.942 2.271 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.790 7.512 1.198 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.487 6.170 2.326 1.00 0.36 H new ATOM 288 N HIS A 50 1.496 3.549 1.774 1.00 0.20 N ATOM 289 CA HIS A 50 1.943 2.328 2.429 1.00 0.17 C ATOM 290 C HIS A 50 2.649 1.384 1.446 1.00 0.13 C ATOM 291 O HIS A 50 3.625 0.724 1.801 1.00 0.15 O ATOM 292 CB HIS A 50 0.730 1.642 3.070 1.00 0.19 C ATOM 293 CG HIS A 50 0.964 0.232 3.509 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.133 -0.155 4.817 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.018 -0.901 2.770 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.288 -1.482 4.836 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.228 -1.990 3.609 1.00 0.32 N ATOM 0 H HIS A 50 0.482 3.658 1.752 1.00 0.20 H new ATOM 0 HA HIS A 50 2.672 2.584 3.198 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.413 2.228 3.933 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.094 1.653 2.357 1.00 0.19 H new ATOM 0 HD2 HIS A 50 0.914 -0.951 1.696 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.442 -2.066 5.731 1.00 0.37 H new ATOM 0 HE2 HIS A 50 1.317 -2.970 3.340 1.00 0.32 H new ATOM 305 N VAL A 51 2.149 1.298 0.222 1.00 0.13 N ATOM 306 CA VAL A 51 2.710 0.367 -0.750 1.00 0.14 C ATOM 307 C VAL A 51 4.105 0.815 -1.191 1.00 0.15 C ATOM 308 O VAL A 51 4.950 -0.008 -1.552 1.00 0.17 O ATOM 309 CB VAL A 51 1.779 0.161 -1.974 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.803 1.353 -2.914 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.131 -1.125 -2.710 1.00 0.20 C ATOM 0 H VAL A 51 1.365 1.854 -0.120 1.00 0.13 H new ATOM 0 HA VAL A 51 2.798 -0.599 -0.253 1.00 0.14 H new ATOM 0 HB VAL A 51 0.760 0.073 -1.597 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.137 1.165 -3.756 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.471 2.244 -2.381 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.818 1.507 -3.281 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.466 -1.249 -3.564 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.163 -1.074 -3.058 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.017 -1.973 -2.035 1.00 0.20 H new ATOM 321 N ARG A 52 4.350 2.124 -1.134 1.00 0.16 N ATOM 322 CA ARG A 52 5.651 2.676 -1.508 1.00 0.20 C ATOM 323 C ARG A 52 6.733 2.266 -0.505 1.00 0.18 C ATOM 324 O ARG A 52 7.925 2.302 -0.810 1.00 0.24 O ATOM 325 CB ARG A 52 5.581 4.204 -1.619 1.00 0.29 C ATOM 326 CG ARG A 52 6.898 4.845 -2.031 1.00 0.63 C ATOM 327 CD ARG A 52 6.757 6.339 -2.282 1.00 1.32 C ATOM 328 NE ARG A 52 6.243 7.056 -1.117 1.00 2.19 N ATOM 329 CZ ARG A 52 7.002 7.739 -0.267 1.00 3.12 C ATOM 330 NH1 ARG A 52 8.325 7.724 -0.387 1.00 3.46 N ATOM 331 NH2 ARG A 52 6.429 8.425 0.714 1.00 4.10 N ATOM 0 H ARG A 52 3.667 2.819 -0.833 1.00 0.16 H new ATOM 0 HA ARG A 52 5.917 2.268 -2.483 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.813 4.473 -2.344 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.271 4.616 -0.659 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.641 4.678 -1.251 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.269 4.360 -2.934 1.00 0.63 H new ATOM 0 HD2 ARG A 52 7.727 6.751 -2.559 1.00 1.32 H new ATOM 0 HD3 ARG A 52 6.089 6.501 -3.128 1.00 1.32 H new ATOM 0 HE ARG A 52 5.238 7.030 -0.946 1.00 2.19 H new ATOM 0 HH11 ARG A 52 8.763 7.186 -1.135 1.00 3.46 H new ATOM 0 HH12 ARG A 52 8.903 8.250 0.269 1.00 3.46 H new ATOM 0 HH21 ARG A 52 5.414 8.425 0.811 1.00 4.10 H new ATOM 0 HH22 ARG A 52 7.004 8.952 1.371 1.00 4.10 H new ATOM 345 N GLN A 53 6.309 1.848 0.682 1.00 0.18 N ATOM 346 CA GLN A 53 7.231 1.411 1.717 1.00 0.24 C ATOM 347 C GLN A 53 7.996 0.172 1.270 1.00 0.29 C ATOM 348 O GLN A 53 9.193 0.034 1.529 1.00 0.40 O ATOM 349 CB GLN A 53 6.466 1.114 2.997 1.00 0.33 C ATOM 350 CG GLN A 53 5.694 2.310 3.526 1.00 0.81 C ATOM 351 CD GLN A 53 6.578 3.511 3.796 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.753 3.374 4.134 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.013 4.700 3.647 1.00 1.91 N ATOM 0 H GLN A 53 5.326 1.803 0.950 1.00 0.18 H new ATOM 0 HA GLN A 53 7.948 2.211 1.902 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.772 0.294 2.815 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.166 0.776 3.761 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.924 2.587 2.805 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.183 2.028 4.446 1.00 0.81 H new ATOM 0 HE21 GLN A 53 5.035 4.768 3.365 1.00 1.91 H new ATOM 0 HE22 GLN A 53 6.556 5.547 3.814 1.00 1.91 H new ATOM 362 N HIS A 54 7.299 -0.721 0.575 1.00 0.29 N ATOM 363 CA HIS A 54 7.907 -1.957 0.088 1.00 0.40 C ATOM 364 C HIS A 54 8.840 -1.663 -1.083 1.00 0.49 C ATOM 365 O HIS A 54 9.674 -2.487 -1.454 1.00 0.63 O ATOM 366 CB HIS A 54 6.832 -2.965 -0.337 1.00 0.42 C ATOM 367 CG HIS A 54 5.901 -3.389 0.767 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.919 -4.633 1.365 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.881 -2.714 1.353 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.923 -4.670 2.271 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.265 -3.529 2.298 1.00 0.37 N ATOM 0 H HIS A 54 6.313 -0.613 0.336 1.00 0.29 H new ATOM 0 HA HIS A 54 8.486 -2.394 0.902 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.243 -2.530 -1.144 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.322 -3.851 -0.742 1.00 0.42 H new ATOM 0 HD2 HIS A 54 4.591 -1.700 1.122 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.694 -5.523 2.893 1.00 0.41 H new ATOM 0 HE2 HIS A 54 3.469 -3.292 2.889 1.00 0.37 H new