REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (phenix.refine: 1.9_1692) REMARK 3 AUTHORS : Adams,Afonine,Burnley,Chen,Davis,Echols,Gildea, REMARK 3 : Gopal,Gros,Grosse-Kunstleve,Headd,Hung,Immormino, REMARK 3 : Ioerger,McCoy,McKee,Moriarty,Pai,Read,Richardson, REMARK 3 : Richardson,Romo,Sacchettini,Sauter,Smith,Storoni, REMARK 3 : Terwilliger,Zwart REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.451 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 21.131 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.33 REMARK 3 COMPLETENESS FOR RANGE (%) : 87.81 REMARK 3 NUMBER OF REFLECTIONS : 4641 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 4641 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.2144 REMARK 3 R VALUE (WORKING SET) : 0.2128 REMARK 3 FREE R VALUE : 0.2296 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.98 REMARK 3 FREE R VALUE TEST SET COUNT : 463 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 21.1336 - 2.0927 1.00 1600 178 0.1812 0.2063 REMARK 3 2 2.0927 - 1.6612 1.00 1564 176 0.2728 0.2641 REMARK 3 3 1.6612 - 1.4513 0.64 1014 109 0.3762 0.3924 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 GRID STEP FACTOR : 4.00 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.29 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 41.96 REMARK 3 REMARK 3 STRUCTURE FACTORS CALCULATION ALGORITHM : FFT REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD MAX COUNT REMARK 3 BOND : 0.003 0.013 199 REMARK 3 ANGLE : 0.572 3.718 273 REMARK 3 CHIRALITY : 0.036 0.105 37 REMARK 3 PLANARITY : 0.002 0.012 31 REMARK 3 DIHEDRAL : 8.171 32.243 69 REMARK 3 MIN NONBONDED DISTANCE : 1.823 REMARK 3 REMARK 3 MOLPROBITY STATISTICS. REMARK 3 ALL-ATOM CLASHSCORE : 0.00 REMARK 3 RAMACHANDRAN PLOT: REMARK 3 OUTLIERS : 0.00 % REMARK 3 ALLOWED : 0.00 % REMARK 3 FAVORED : 100.00 % REMARK 3 ROTAMER OUTLIERS : 0.00 % REMARK 3 CBETA DEVIATIONS : 0 REMARK 3 REMARK 3 ATOMIC DISPLACEMENT PARAMETERS. REMARK 3 WILSON B : 20.78 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 2.81 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 435 0 REMARK 3 ALL (NO H) : 220 0 REMARK 3 SOLVENT : 21 0 REMARK 3 NON-SOLVENT : 199 0 REMARK 3 HYDROGENS : 215 0 REMARK 3 CRYST1 29.884 29.884 67.795 90.00 90.00 90.00 I 4 SCALE1 0.033462 0.000000 0.000000 0.00000 SCALE2 0.000000 0.033462 0.000000 0.00000 SCALE3 0.000000 0.000000 0.014750 0.00000 HETATM 1 C ACE A 21 39.310 15.871 18.489 1.00 22.39 C HETATM 2 O ACE A 21 38.394 16.578 18.071 1.00 25.72 O HETATM 3 CH3 ACE A 21 39.066 14.496 19.035 1.00 21.28 C HETATM 4 H1 ACE A 21 39.338 13.754 18.284 1.00 25.54 H HETATM 5 H2 ACE A 21 39.671 14.347 19.929 1.00 25.54 H HETATM 6 H3 ACE A 21 38.011 14.387 19.288 1.00 25.54 H ATOM 7 N SER A 22 40.591 16.196 18.334 1.00 23.06 N ATOM 8 CA SER A 22 41.013 17.492 17.814 1.00 22.18 C ATOM 9 C SER A 22 42.308 17.347 17.024 1.00 20.36 C ATOM 10 O SER A 22 43.070 16.401 17.229 1.00 17.17 O ATOM 11 CB SER A 22 41.199 18.496 18.955 1.00 23.78 C ATOM 12 OG SER A 22 42.175 18.051 19.879 1.00 22.77 O ATOM 13 HA SER A 22 40.330 17.834 17.217 1.00 26.61 H ATOM 14 HB2 SER A 22 41.483 19.346 18.583 1.00 28.53 H ATOM 15 HB3 SER A 22 40.354 18.605 19.419 1.00 28.53 H ATOM 16 HG SER A 22 42.914 17.953 19.491 1.00 27.32 H ATOM 17 N SER A 23 42.544 18.292 16.119 1.00 22.57 N ATOM 18 CA SER A 23 43.713 18.261 15.246 1.00 21.95 C ATOM 19 C SER A 23 44.409 19.611 15.234 1.00 23.64 C ATOM 20 O SER A 23 43.869 20.605 15.718 1.00 21.33 O ATOM 21 CB SER A 23 43.297 17.905 13.819 1.00 21.00 C ATOM 22 OG SER A 23 42.574 16.688 13.787 1.00 19.26 O ATOM 23 H SER A 23 42.033 18.971 15.988 1.00 27.08 H ATOM 24 HA SER A 23 44.339 17.592 15.564 1.00 26.35 H ATOM 25 HB2 SER A 23 42.736 18.614 13.468 1.00 25.20 H ATOM 26 HB3 SER A 23 44.094 17.812 13.273 1.00 25.20 H ATOM 27 HG SER A 23 43.048 16.064 14.088 1.00 23.12 H ATOM 28 N ASP A 24 45.612 19.636 14.673 1.00 21.26 N ATOM 29 CA ASP A 24 46.339 20.882 14.493 1.00 20.73 C ATOM 30 C ASP A 24 45.518 21.791 13.582 1.00 19.42 C ATOM 31 O ASP A 24 44.949 21.315 12.601 1.00 19.07 O ATOM 32 CB ASP A 24 47.702 20.609 13.862 1.00 20.73 C ATOM 33 CG ASP A 24 48.644 21.783 13.987 1.00 25.88 C ATOM 34 OD1 ASP A 24 49.553 21.724 14.841 1.00 26.67 O ATOM 35 OD2 ASP A 24 48.471 22.766 13.238 1.00 28.27 O ATOM 36 H ASP A 24 46.030 18.941 14.387 1.00 25.52 H ATOM 37 HA ASP A 24 46.467 21.321 15.349 1.00 24.87 H ATOM 38 HB2 ASP A 24 48.109 19.848 14.305 1.00 24.88 H ATOM 39 HB3 ASP A 24 47.581 20.419 12.919 1.00 24.88 H ATOM 40 N PRO A 25 45.440 23.097 13.901 1.00 22.64 N ATOM 41 CA PRO A 25 44.659 24.005 13.049 1.00 20.24 C ATOM 42 C PRO A 25 45.113 23.981 11.592 1.00 20.43 C ATOM 43 O PRO A 25 44.314 24.233 10.691 1.00 20.13 O ATOM 44 CB PRO A 25 44.926 25.380 13.666 1.00 23.28 C ATOM 45 CG PRO A 25 45.246 25.098 15.083 1.00 25.38 C ATOM 46 CD PRO A 25 45.981 23.791 15.083 1.00 23.01 C ATOM 47 HA PRO A 25 43.713 23.799 13.102 1.00 24.29 H ATOM 48 HB2 PRO A 25 45.678 25.800 13.220 1.00 27.94 H ATOM 49 HB3 PRO A 25 44.131 25.932 13.595 1.00 27.94 H ATOM 50 HG2 PRO A 25 45.807 25.806 15.436 1.00 30.46 H ATOM 51 HG3 PRO A 25 44.424 25.028 15.593 1.00 30.46 H ATOM 52 HD2 PRO A 25 46.935 23.939 14.982 1.00 27.61 H ATOM 53 HD3 PRO A 25 45.782 23.291 15.890 1.00 27.61 H ATOM 54 N LEU A 26 46.387 23.672 11.376 1.00 21.69 N ATOM 55 CA LEU A 26 46.939 23.570 10.033 1.00 21.10 C ATOM 56 C LEU A 26 46.299 22.395 9.296 1.00 21.18 C ATOM 57 O LEU A 26 45.944 22.504 8.123 1.00 22.28 O ATOM 58 CB LEU A 26 48.458 23.393 10.109 1.00 26.00 C ATOM 59 CG LEU A 26 49.293 23.936 8.946 1.00 30.66 C ATOM 60 CD1 LEU A 26 50.749 24.062 9.368 1.00 33.98 C ATOM 61 CD2 LEU A 26 49.175 23.051 7.717 1.00 31.57 C ATOM 62 H LEU A 26 46.958 23.515 11.999 1.00 26.02 H ATOM 63 HA LEU A 26 46.747 24.383 9.541 1.00 25.32 H ATOM 64 HB2 LEU A 26 48.771 23.835 10.913 1.00 31.20 H ATOM 65 HB3 LEU A 26 48.646 22.444 10.174 1.00 31.20 H ATOM 66 HG LEU A 26 48.971 24.820 8.712 1.00 36.80 H ATOM 67 HD11 LEU A 26 51.264 24.406 8.622 1.00 40.78 H ATOM 68 HD12 LEU A 26 50.807 24.671 10.121 1.00 40.78 H ATOM 69 HD13 LEU A 26 51.080 23.187 9.624 1.00 40.78 H ATOM 70 HD21 LEU A 26 49.716 23.427 7.005 1.00 37.89 H ATOM 71 HD22 LEU A 26 49.489 22.161 7.938 1.00 37.89 H ATOM 72 HD23 LEU A 26 48.245 23.015 7.443 1.00 37.89 H ATOM 73 N VAL A 27 46.141 21.278 10.000 1.00 20.70 N ATOM 74 CA VAL A 27 45.551 20.076 9.419 1.00 20.97 C ATOM 75 C VAL A 27 44.064 20.280 9.143 1.00 22.15 C ATOM 76 O VAL A 27 43.545 19.818 8.126 1.00 19.79 O ATOM 77 CB VAL A 27 45.747 18.859 10.346 1.00 21.52 C ATOM 78 CG1 VAL A 27 45.066 17.617 9.776 1.00 23.47 C ATOM 79 CG2 VAL A 27 47.231 18.596 10.560 1.00 22.12 C ATOM 80 HA VAL A 27 45.990 19.885 8.575 1.00 25.16 H ATOM 81 HB VAL A 27 45.348 19.052 11.209 1.00 25.83 H ATOM 82 HG11 VAL A 27 45.208 16.873 10.383 1.00 28.17 H ATOM 83 HG12 VAL A 27 44.116 17.792 9.684 1.00 28.17 H ATOM 84 HG13 VAL A 27 45.451 17.416 8.909 1.00 28.17 H ATOM 85 HG21 VAL A 27 47.334 17.829 11.144 1.00 26.55 H ATOM 86 HG22 VAL A 27 47.646 18.417 9.701 1.00 26.55 H ATOM 87 HG23 VAL A 27 47.635 19.379 10.966 1.00 26.55 H ATOM 88 H VAL A 27 46.369 21.190 10.824 1.00 24.84 H ATOM 89 N VAL A 28 43.379 20.965 10.055 1.00 19.49 N ATOM 90 CA VAL A 28 41.969 21.284 9.862 1.00 22.65 C ATOM 91 C VAL A 28 41.811 22.151 8.619 1.00 20.21 C ATOM 92 O VAL A 28 40.901 21.945 7.818 1.00 20.52 O ATOM 93 CB VAL A 28 41.379 22.027 11.079 1.00 23.53 C ATOM 94 CG1 VAL A 28 39.914 22.396 10.834 1.00 27.18 C ATOM 95 CG2 VAL A 28 41.508 21.176 12.331 1.00 23.40 C ATOM 96 H VAL A 28 43.708 21.256 10.794 1.00 23.38 H ATOM 97 HA VAL A 28 41.468 20.464 9.730 1.00 27.18 H ATOM 98 HB VAL A 28 41.876 22.848 11.220 1.00 28.24 H ATOM 99 HG11 VAL A 28 39.571 22.860 11.614 1.00 32.62 H ATOM 100 HG12 VAL A 28 39.859 22.971 10.055 1.00 32.62 H ATOM 101 HG13 VAL A 28 39.406 21.584 10.683 1.00 32.62 H ATOM 102 HG21 VAL A 28 41.131 21.662 13.082 1.00 28.08 H ATOM 103 HG22 VAL A 28 41.025 20.345 12.199 1.00 28.08 H ATOM 104 HG23 VAL A 28 42.446 20.992 12.493 1.00 28.08 H ATOM 105 N ALA A 29 42.706 23.122 8.470 1.00 21.95 N ATOM 106 CA ALA A 29 42.691 24.014 7.318 1.00 24.31 C ATOM 107 C ALA A 29 42.892 23.235 6.022 1.00 22.52 C ATOM 108 O ALA A 29 42.179 23.449 5.043 1.00 24.07 O ATOM 109 CB ALA A 29 43.768 25.076 7.466 1.00 25.49 C ATOM 110 H ALA A 29 43.339 23.286 9.028 1.00 26.34 H ATOM 111 HA ALA A 29 41.831 24.460 7.272 1.00 29.17 H ATOM 112 HB1 ALA A 29 43.744 25.660 6.692 1.00 30.58 H ATOM 113 HB2 ALA A 29 43.598 25.587 8.273 1.00 30.58 H ATOM 114 HB3 ALA A 29 44.633 24.641 7.526 1.00 30.58 H ATOM 115 N ALA A 30 43.863 22.327 6.026 1.00 23.05 N ATOM 116 CA ALA A 30 44.188 21.539 4.843 1.00 22.30 C ATOM 117 C ALA A 30 43.050 20.601 4.462 1.00 22.99 C ATOM 118 O ALA A 30 42.818 20.342 3.280 1.00 21.55 O ATOM 119 CB ALA A 30 45.463 20.748 5.075 1.00 24.83 C ATOM 120 HA ALA A 30 44.342 22.141 4.097 1.00 26.76 H ATOM 121 HB1 ALA A 30 45.663 20.231 4.279 1.00 29.79 H ATOM 122 HB2 ALA A 30 46.188 21.365 5.261 1.00 29.79 H ATOM 123 HB3 ALA A 30 45.331 20.155 5.831 1.00 29.79 H ATOM 124 N SER A 31 42.349 20.086 5.465 1.00 21.67 N ATOM 125 CA SER A 31 41.223 19.195 5.224 1.00 20.08 C ATOM 126 C SER A 31 40.073 19.938 4.554 1.00 24.16 C ATOM 127 O SER A 31 39.433 19.413 3.644 1.00 25.42 O ATOM 128 CB SER A 31 40.751 18.567 6.535 1.00 23.57 C ATOM 129 OG SER A 31 41.767 17.757 7.100 1.00 27.56 O ATOM 130 H SER A 31 42.506 20.238 6.297 1.00 26.01 H ATOM 131 HA SER A 31 41.505 18.480 4.632 1.00 24.09 H ATOM 132 HB2 SER A 31 40.526 19.273 7.161 1.00 28.28 H ATOM 133 HB3 SER A 31 39.971 18.018 6.359 1.00 28.28 H ATOM 134 HG SER A 31 42.450 18.221 7.257 1.00 33.07 H ATOM 135 N ILE A 32 39.818 21.161 5.004 1.00 23.37 N ATOM 136 CA ILE A 32 38.759 21.980 4.429 1.00 24.60 C ATOM 137 C ILE A 32 39.083 22.325 2.977 1.00 24.65 C ATOM 138 O ILE A 32 38.228 22.214 2.099 1.00 22.14 O ATOM 139 CB ILE A 32 38.553 23.265 5.253 1.00 23.72 C ATOM 140 CG1 ILE A 32 37.971 22.913 6.624 1.00 24.09 C ATOM 141 CG2 ILE A 32 37.621 24.232 4.529 1.00 31.16 C ATOM 142 CD1 ILE A 32 37.949 24.066 7.610 1.00 29.29 C ATOM 143 H ILE A 32 40.246 21.542 5.645 1.00 28.04 H ATOM 144 HA ILE A 32 37.929 21.478 4.441 1.00 29.53 H ATOM 145 HB ILE A 32 39.413 23.696 5.380 1.00 28.47 H ATOM 146 HG12 ILE A 32 37.057 22.610 6.505 1.00 28.90 H ATOM 147 HG13 ILE A 32 38.503 22.202 7.015 1.00 28.90 H ATOM 148 HG21 ILE A 32 37.511 25.029 5.072 1.00 37.40 H ATOM 149 HG22 ILE A 32 38.011 24.466 3.673 1.00 37.40 H ATOM 150 HG23 ILE A 32 36.762 23.802 4.396 1.00 37.40 H ATOM 151 HD11 ILE A 32 37.567 23.758 8.447 1.00 35.15 H ATOM 152 HD12 ILE A 32 38.857 24.375 7.754 1.00 35.15 H ATOM 153 HD13 ILE A 32 37.409 24.784 7.244 1.00 35.15 H ATOM 154 N ILE A 33 40.323 22.739 2.732 1.00 22.96 N ATOM 155 CA ILE A 33 40.764 23.091 1.386 1.00 26.34 C ATOM 156 C ILE A 33 40.648 21.889 0.453 1.00 26.02 C ATOM 157 O ILE A 33 40.248 22.026 -0.703 1.00 26.67 O ATOM 158 CB ILE A 33 42.220 23.612 1.392 1.00 26.15 C ATOM 159 CG1 ILE A 33 42.300 24.937 2.155 1.00 23.83 C ATOM 160 CG2 ILE A 33 42.739 23.809 -0.034 1.00 30.73 C ATOM 161 CD1 ILE A 33 43.714 25.394 2.467 1.00 28.44 C ATOM 162 HA ILE A 33 40.194 23.796 1.041 1.00 31.61 H ATOM 163 HB ILE A 33 42.781 22.960 1.840 1.00 31.38 H ATOM 164 HG12 ILE A 33 41.878 25.629 1.622 1.00 28.60 H ATOM 165 HG13 ILE A 33 41.829 24.840 2.997 1.00 28.60 H ATOM 166 HG21 ILE A 33 43.652 24.135 0.005 1.00 36.87 H ATOM 167 HG22 ILE A 33 42.711 22.959 -0.500 1.00 36.87 H ATOM 168 HG23 ILE A 33 42.175 24.454 -0.489 1.00 36.87 H ATOM 169 HD11 ILE A 33 43.674 26.235 2.948 1.00 34.12 H ATOM 170 HD12 ILE A 33 44.150 24.721 3.013 1.00 34.12 H ATOM 171 HD13 ILE A 33 44.199 25.511 1.635 1.00 34.12 H ATOM 172 H ILE A 33 40.932 22.825 3.332 1.00 27.55 H ATOM 173 N GLY A 34 40.998 20.712 0.964 1.00 25.30 N ATOM 174 CA GLY A 34 40.947 19.493 0.177 1.00 24.19 C ATOM 175 C GLY A 34 39.538 19.148 -0.266 1.00 26.07 C ATOM 176 O GLY A 34 39.317 18.779 -1.419 1.00 26.58 O ATOM 177 H GLY A 34 41.269 20.596 1.771 1.00 30.36 H ATOM 178 HA2 GLY A 34 41.501 19.595 -0.612 1.00 29.03 H ATOM 179 HA3 GLY A 34 41.293 18.755 0.703 1.00 29.03 H ATOM 180 N ILE A 35 38.583 19.268 0.650 1.00 26.15 N ATOM 181 CA ILE A 35 37.190 18.952 0.349 1.00 25.78 C ATOM 182 C ILE A 35 36.615 19.943 -0.654 1.00 26.21 C ATOM 183 O ILE A 35 35.951 19.549 -1.612 1.00 24.19 O ATOM 184 H ILE A 35 38.716 19.531 1.458 1.00 31.38 H ATOM 185 HA ILE A 35 37.145 18.067 -0.045 1.00 30.93 H ATOM 186 CB ILE A 35 36.323 18.948 1.632 1.00 27.28 C ATOM 187 CG1 ILE A 35 36.742 17.799 2.554 1.00 31.71 C ATOM 188 CG2 ILE A 35 34.829 18.842 1.300 1.00 29.32 C ATOM 189 CD1 ILE A 35 36.524 16.408 1.974 1.00 40.51 C ATOM 190 HB ILE A 35 36.471 19.784 2.102 1.00 32.73 H ATOM 191 HG12 ILE A 35 37.687 17.890 2.753 1.00 38.05 H ATOM 192 HG13 ILE A 35 36.229 17.858 3.375 1.00 38.05 H ATOM 193 HG21 ILE A 35 34.321 18.842 2.127 1.00 35.18 H ATOM 194 HG22 ILE A 35 34.572 19.601 0.753 1.00 35.18 H ATOM 195 HG23 ILE A 35 34.672 18.016 0.816 1.00 35.18 H ATOM 196 HD11 ILE A 35 36.815 15.748 2.622 1.00 48.61 H ATOM 197 HD12 ILE A 35 35.581 16.291 1.782 1.00 48.61 H ATOM 198 HD13 ILE A 35 37.041 16.322 1.158 1.00 48.61 H ATOM 199 N LEU A 36 36.870 21.228 -0.433 1.00 24.57 N ATOM 200 CA LEU A 36 36.357 22.260 -1.323 1.00 27.36 C ATOM 201 C LEU A 36 36.930 22.086 -2.726 1.00 23.91 C ATOM 202 O LEU A 36 36.250 22.345 -3.718 1.00 21.52 O ATOM 203 H LEU A 36 37.336 21.527 0.225 1.00 29.48 H ATOM 204 HA LEU A 36 35.392 22.177 -1.380 1.00 32.84 H ATOM 205 CB LEU A 36 36.680 23.653 -0.777 1.00 29.16 C ATOM 206 CG LEU A 36 35.988 24.028 0.538 1.00 34.12 C ATOM 207 CD1 LEU A 36 36.514 25.359 1.050 1.00 37.52 C ATOM 208 CD2 LEU A 36 34.476 24.084 0.375 1.00 35.18 C ATOM 209 HB2 LEU A 36 37.637 23.708 -0.628 1.00 34.99 H ATOM 210 HB3 LEU A 36 36.418 24.310 -1.440 1.00 34.99 H ATOM 211 HG LEU A 36 36.191 23.352 1.203 1.00 40.94 H ATOM 212 HD11 LEU A 36 36.064 25.576 1.881 1.00 45.03 H ATOM 213 HD12 LEU A 36 37.469 25.283 1.201 1.00 45.03 H ATOM 214 HD13 LEU A 36 36.336 26.044 0.388 1.00 45.03 H ATOM 215 HD21 LEU A 36 34.076 24.324 1.226 1.00 42.21 H ATOM 216 HD22 LEU A 36 34.255 24.750 -0.294 1.00 42.21 H ATOM 217 HD23 LEU A 36 34.157 23.213 0.093 1.00 42.21 H ATOM 218 N HIS A 37 38.179 21.628 -2.788 1.00 25.49 N ATOM 219 CA HIS A 37 38.818 21.364 -4.073 1.00 27.81 C ATOM 220 C HIS A 37 38.070 20.263 -4.819 1.00 27.89 C ATOM 221 O HIS A 37 37.862 20.352 -6.029 1.00 25.42 O ATOM 222 CB HIS A 37 40.280 20.958 -3.872 1.00 26.98 C ATOM 223 CG HIS A 37 41.010 20.679 -5.149 1.00 30.40 C ATOM 224 CD2 HIS A 37 40.628 20.804 -6.442 1.00 34.35 C ATOM 225 ND1 HIS A 37 42.307 20.211 -5.178 1.00 36.55 N ATOM 226 CE1 HIS A 37 42.689 20.058 -6.432 1.00 33.00 C ATOM 227 NE2 HIS A 37 41.689 20.411 -7.219 1.00 34.59 N ATOM 228 H HIS A 37 38.679 21.464 -2.108 1.00 30.58 H ATOM 229 HA HIS A 37 38.796 22.169 -4.614 1.00 33.38 H ATOM 230 HB2 HIS A 37 40.744 21.677 -3.417 1.00 32.37 H ATOM 231 HB3 HIS A 37 40.309 20.153 -3.332 1.00 32.37 H ATOM 232 HD2 HIS A 37 39.799 21.100 -6.746 1.00 41.22 H ATOM 233 HE1 HIS A 37 43.522 19.754 -6.713 1.00 39.60 H ATOM 234 HE2 HIS A 37 41.702 20.397 -8.079 1.00 41.51 H ATOM 235 N LEU A 38 37.663 19.232 -4.103 1.00 24.88 N ATOM 236 CA LEU A 38 36.917 18.123 -4.688 1.00 27.48 C ATOM 237 C LEU A 38 35.551 18.582 -5.183 1.00 25.44 C ATOM 238 O LEU A 38 35.131 18.227 -6.284 1.00 25.06 O ATOM 239 CB LEU A 38 36.745 16.994 -3.667 1.00 27.91 C ATOM 240 CG LEU A 38 35.788 15.861 -4.053 1.00 26.15 C ATOM 241 CD1 LEU A 38 36.223 15.198 -5.353 1.00 28.92 C ATOM 242 CD2 LEU A 38 35.690 14.839 -2.931 1.00 31.38 C ATOM 243 H LEU A 38 37.808 19.149 -3.260 1.00 29.85 H ATOM 244 HA LEU A 38 37.410 17.772 -5.446 1.00 32.97 H ATOM 245 HB2 LEU A 38 37.615 16.594 -3.508 1.00 33.49 H ATOM 246 HB3 LEU A 38 36.415 17.380 -2.841 1.00 33.49 H ATOM 247 HG LEU A 38 34.903 16.233 -4.192 1.00 31.38 H ATOM 248 HD11 LEU A 38 35.598 14.487 -5.568 1.00 34.70 H ATOM 249 HD12 LEU A 38 36.226 15.862 -6.060 1.00 34.70 H ATOM 250 HD13 LEU A 38 37.113 14.832 -5.237 1.00 34.70 H ATOM 251 HD21 LEU A 38 35.080 14.134 -3.199 1.00 37.66 H ATOM 252 HD22 LEU A 38 36.571 14.469 -2.764 1.00 37.66 H ATOM 253 HD23 LEU A 38 35.359 15.278 -2.133 1.00 37.66 H ATOM 254 N ILE A 39 34.862 19.369 -4.364 1.00 22.59 N ATOM 255 CA ILE A 39 33.529 19.847 -4.706 1.00 23.24 C ATOM 256 C ILE A 39 33.564 20.730 -5.952 1.00 23.39 C ATOM 257 O ILE A 39 32.712 20.602 -6.830 1.00 22.85 O ATOM 258 CB ILE A 39 32.889 20.613 -3.527 1.00 22.85 C ATOM 259 CG1 ILE A 39 32.657 19.659 -2.349 1.00 26.37 C ATOM 260 CG2 ILE A 39 31.566 21.251 -3.949 1.00 24.70 C ATOM 261 CD1 ILE A 39 32.168 20.332 -1.075 1.00 30.30 C ATOM 262 H ILE A 39 35.147 19.641 -3.599 1.00 27.10 H ATOM 263 HA ILE A 39 32.965 19.082 -4.902 1.00 27.88 H ATOM 264 HB ILE A 39 33.497 21.314 -3.245 1.00 27.43 H ATOM 265 HG12 ILE A 39 31.993 19.002 -2.608 1.00 31.65 H ATOM 266 HG13 ILE A 39 33.494 19.213 -2.142 1.00 31.65 H ATOM 267 HG21 ILE A 39 31.188 21.724 -3.191 1.00 29.64 H ATOM 268 HG22 ILE A 39 31.733 21.871 -4.677 1.00 29.64 H ATOM 269 HG23 ILE A 39 30.959 20.554 -4.241 1.00 29.64 H ATOM 270 HD11 ILE A 39 32.050 19.657 -0.388 1.00 36.36 H ATOM 271 HD12 ILE A 39 32.827 20.984 -0.790 1.00 36.36 H ATOM 272 HD13 ILE A 39 31.323 20.772 -1.256 1.00 36.36 H ATOM 273 N LEU A 40 34.548 21.622 -6.028 1.00 22.71 N ATOM 274 CA LEU A 40 34.681 22.511 -7.178 1.00 22.79 C ATOM 275 C LEU A 40 34.965 21.723 -8.453 1.00 23.38 C ATOM 276 O LEU A 40 34.465 22.061 -9.526 1.00 23.46 O ATOM 277 CB LEU A 40 35.790 23.541 -6.942 1.00 25.59 C ATOM 278 CG LEU A 40 35.514 24.639 -5.910 1.00 30.56 C ATOM 279 CD1 LEU A 40 36.751 25.504 -5.730 1.00 30.00 C ATOM 280 CD2 LEU A 40 34.322 25.496 -6.308 1.00 33.36 C ATOM 281 HA LEU A 40 33.847 22.992 -7.303 1.00 27.35 H ATOM 282 HB2 LEU A 40 36.583 23.066 -6.648 1.00 30.70 H ATOM 283 HB3 LEU A 40 35.975 23.982 -7.785 1.00 30.70 H ATOM 284 HG LEU A 40 35.312 24.225 -5.056 1.00 36.67 H ATOM 285 HD11 LEU A 40 36.561 26.194 -5.074 1.00 36.00 H ATOM 286 HD12 LEU A 40 37.483 24.948 -5.422 1.00 36.00 H ATOM 287 HD13 LEU A 40 36.978 25.910 -6.581 1.00 36.00 H ATOM 288 HD21 LEU A 40 34.182 26.176 -5.631 1.00 40.04 H ATOM 289 HD22 LEU A 40 34.506 25.914 -7.164 1.00 40.04 H ATOM 290 HD23 LEU A 40 33.536 24.932 -6.378 1.00 40.04 H ATOM 291 H LEU A 40 35.151 21.733 -5.425 1.00 27.25 H ATOM 292 N TRP A 41 35.765 20.668 -8.329 1.00 26.31 N ATOM 293 CA TRP A 41 36.112 19.833 -9.474 1.00 24.57 C ATOM 294 C TRP A 41 34.888 19.090 -10.001 1.00 22.59 C ATOM 295 O TRP A 41 34.700 18.968 -11.211 1.00 25.88 O ATOM 296 CB TRP A 41 37.206 18.833 -9.093 1.00 26.87 C ATOM 297 CG TRP A 41 37.554 17.886 -10.200 1.00 31.53 C ATOM 298 CD1 TRP A 41 38.432 18.105 -11.221 1.00 33.10 C ATOM 299 CD2 TRP A 41 37.029 16.567 -10.398 1.00 35.97 C ATOM 300 CE2 TRP A 41 37.634 16.047 -11.559 1.00 39.63 C ATOM 301 CE3 TRP A 41 36.106 15.776 -9.706 1.00 34.75 C ATOM 302 NE1 TRP A 41 38.486 17.005 -12.043 1.00 34.96 N ATOM 303 CZ2 TRP A 41 37.347 14.772 -12.044 1.00 41.04 C ATOM 304 CZ3 TRP A 41 35.822 14.511 -10.189 1.00 37.17 C ATOM 305 CH2 TRP A 41 36.441 14.022 -11.347 1.00 38.01 C ATOM 306 H TRP A 41 36.121 20.414 -7.589 1.00 31.57 H ATOM 307 HA TRP A 41 36.453 20.396 -10.186 1.00 29.48 H ATOM 308 HB2 TRP A 41 38.009 19.322 -8.855 1.00 32.24 H ATOM 309 HB3 TRP A 41 36.902 18.308 -8.336 1.00 32.24 H ATOM 310 HD1 TRP A 41 38.922 18.886 -11.344 1.00 39.71 H ATOM 311 HE1 TRP A 41 38.976 16.930 -12.746 1.00 41.95 H ATOM 312 HE3 TRP A 41 35.691 16.094 -8.937 1.00 41.70 H ATOM 313 HZ2 TRP A 41 37.756 14.444 -12.812 1.00 49.25 H ATOM 314 HZ3 TRP A 41 35.210 13.976 -9.737 1.00 44.61 H ATOM 315 HH2 TRP A 41 36.230 13.168 -11.648 1.00 45.61 H ATOM 316 N ILE A 42 34.058 18.598 -9.086 1.00 24.48 N ATOM 317 CA ILE A 42 32.844 17.878 -9.458 1.00 26.97 C ATOM 318 C ILE A 42 31.858 18.815 -10.144 1.00 24.31 C ATOM 319 O ILE A 42 31.284 18.471 -11.177 1.00 24.17 O ATOM 320 CB ILE A 42 32.180 17.218 -8.226 1.00 25.68 C ATOM 321 CG1 ILE A 42 33.045 16.054 -7.734 1.00 26.48 C ATOM 322 CG2 ILE A 42 30.770 16.716 -8.561 1.00 22.99 C ATOM 323 CD1 ILE A 42 32.616 15.463 -6.403 1.00 30.95 C ATOM 324 H ILE A 42 34.175 18.670 -8.237 1.00 29.37 H ATOM 325 HA ILE A 42 33.075 17.175 -10.085 1.00 32.37 H ATOM 326 HB ILE A 42 32.115 17.878 -7.518 1.00 30.81 H ATOM 327 HG12 ILE A 42 33.014 15.344 -8.394 1.00 31.78 H ATOM 328 HG13 ILE A 42 33.958 16.367 -7.635 1.00 31.78 H ATOM 329 HG21 ILE A 42 30.384 16.310 -7.770 1.00 27.59 H ATOM 330 HG22 ILE A 42 30.227 17.468 -8.846 1.00 27.59 H ATOM 331 HG23 ILE A 42 30.830 16.062 -9.274 1.00 27.59 H ATOM 332 HD11 ILE A 42 33.217 14.737 -6.172 1.00 37.14 H ATOM 333 HD12 ILE A 42 32.655 16.154 -5.724 1.00 37.14 H ATOM 334 HD13 ILE A 42 31.709 15.129 -6.484 1.00 37.14 H ATOM 335 N LEU A 43 31.659 19.995 -9.566 1.00 22.19 N ATOM 336 CA LEU A 43 30.753 20.981 -10.148 1.00 22.46 C ATOM 337 C LEU A 43 31.224 21.430 -11.531 1.00 25.16 C ATOM 338 O LEU A 43 30.409 21.728 -12.404 1.00 23.62 O ATOM 339 CB LEU A 43 30.609 22.197 -9.229 1.00 24.44 C ATOM 340 CG LEU A 43 29.843 21.999 -7.918 1.00 21.95 C ATOM 341 CD1 LEU A 43 29.887 23.273 -7.087 1.00 27.64 C ATOM 342 CD2 LEU A 43 28.398 21.578 -8.171 1.00 30.32 C ATOM 343 HA LEU A 43 29.876 20.579 -10.249 1.00 26.95 H ATOM 344 HB2 LEU A 43 31.499 22.504 -8.995 1.00 29.33 H ATOM 345 HB3 LEU A 43 30.152 22.895 -9.724 1.00 29.33 H ATOM 346 HG LEU A 43 30.272 21.295 -7.407 1.00 26.34 H ATOM 347 HD11 LEU A 43 29.397 23.129 -6.263 1.00 33.17 H ATOM 348 HD12 LEU A 43 30.812 23.489 -6.890 1.00 33.17 H ATOM 349 HD13 LEU A 43 29.479 23.993 -7.593 1.00 33.17 H ATOM 350 HD21 LEU A 43 27.950 21.463 -7.319 1.00 36.38 H ATOM 351 HD22 LEU A 43 27.955 22.269 -8.689 1.00 36.38 H ATOM 352 HD23 LEU A 43 28.395 20.742 -8.663 1.00 36.38 H ATOM 353 H LEU A 43 32.037 20.251 -8.837 1.00 26.63 H ATOM 354 N ASP A 44 32.538 21.476 -11.726 1.00 24.16 N ATOM 355 CA ASP A 44 33.109 21.871 -13.007 1.00 24.89 C ATOM 356 C ASP A 44 32.832 20.799 -14.054 1.00 23.16 C ATOM 357 O ASP A 44 32.510 21.106 -15.200 1.00 22.26 O ATOM 358 CB ASP A 44 34.617 22.096 -12.866 1.00 29.35 C ATOM 359 CG ASP A 44 35.264 22.577 -14.153 1.00 30.83 C ATOM 360 OD1 ASP A 44 35.417 23.806 -14.321 1.00 31.02 O ATOM 361 OD2 ASP A 44 35.625 21.728 -14.995 1.00 35.63 O ATOM 362 H ASP A 44 33.124 21.281 -11.127 1.00 29.00 H ATOM 363 HA ASP A 44 32.701 22.701 -13.301 1.00 29.87 H ATOM 364 HB2 ASP A 44 34.773 22.767 -12.182 1.00 35.22 H ATOM 365 HB3 ASP A 44 35.039 21.260 -12.613 1.00 35.22 H ATOM 366 N ARG A 45 32.947 19.539 -13.647 1.00 24.88 N ATOM 367 CA ARG A 45 32.714 18.420 -14.552 1.00 26.30 C ATOM 368 C ARG A 45 31.237 18.307 -14.915 1.00 23.71 C ATOM 369 O ARG A 45 30.893 17.984 -16.051 1.00 29.09 O ATOM 370 CB ARG A 45 33.201 17.111 -13.924 1.00 29.50 C ATOM 371 CG ARG A 45 34.717 16.941 -13.918 1.00 33.88 C ATOM 372 CD ARG A 45 35.260 16.642 -15.311 1.00 42.00 C ATOM 373 NE ARG A 45 34.698 15.411 -15.867 1.00 53.71 N ATOM 374 CZ ARG A 45 35.239 14.201 -15.740 1.00 53.47 C ATOM 375 NH1 ARG A 45 36.376 14.032 -15.076 1.00 49.33 N ATOM 376 NH2 ARG A 45 34.639 13.152 -16.285 1.00 50.09 N ATOM 377 H ARG A 45 33.160 19.304 -12.848 1.00 29.85 H ATOM 378 HA ARG A 45 33.215 18.566 -15.371 1.00 31.56 H ATOM 379 HB2 ARG A 45 32.897 17.076 -13.004 1.00 35.40 H ATOM 380 HB3 ARG A 45 32.824 16.368 -14.422 1.00 35.40 H ATOM 381 HG2 ARG A 45 35.129 17.761 -13.602 1.00 40.65 H ATOM 382 HG3 ARG A 45 34.953 16.202 -13.336 1.00 40.65 H ATOM 383 HD2 ARG A 45 35.033 17.374 -15.906 1.00 50.40 H ATOM 384 HD3 ARG A 45 36.224 16.539 -15.262 1.00 50.40 H ATOM 385 HE ARG A 45 33.963 15.474 -16.308 1.00 64.46 H ATOM 386 HH11 ARG A 45 36.771 14.707 -14.719 1.00 59.19 H ATOM 387 HH12 ARG A 45 36.717 13.246 -15.001 1.00 59.19 H ATOM 388 HH21 ARG A 45 33.903 13.254 -16.718 1.00 60.10 H ATOM 389 HH22 ARG A 45 34.987 12.369 -16.206 1.00 60.10 H ATOM 390 N LEU A 46 30.368 18.576 -13.946 1.00 24.58 N ATOM 391 CA LEU A 46 28.929 18.491 -14.166 1.00 26.87 C ATOM 392 C LEU A 46 28.428 19.690 -14.962 1.00 26.89 C ATOM 393 O LEU A 46 29.091 20.725 -15.031 1.00 26.78 O ATOM 394 CB LEU A 46 28.186 18.409 -12.830 1.00 27.56 C ATOM 395 CG LEU A 46 28.392 17.131 -12.011 1.00 29.90 C ATOM 396 CD1 LEU A 46 27.753 17.273 -10.637 1.00 31.04 C ATOM 397 CD2 LEU A 46 27.831 15.917 -12.738 1.00 34.21 C ATOM 398 H LEU A 46 30.587 18.812 -13.149 1.00 29.49 H ATOM 399 HA LEU A 46 28.731 17.688 -14.672 1.00 32.24 H ATOM 400 HB2 LEU A 46 28.472 19.153 -12.278 1.00 33.08 H ATOM 401 HB3 LEU A 46 27.236 18.487 -13.006 1.00 33.08 H ATOM 402 HG LEU A 46 29.343 16.989 -11.884 1.00 35.88 H ATOM 403 HD11 LEU A 46 27.895 16.454 -10.137 1.00 37.25 H ATOM 404 HD12 LEU A 46 28.164 18.020 -10.174 1.00 37.25 H ATOM 405 HD13 LEU A 46 26.802 17.434 -10.747 1.00 37.25 H ATOM 406 HD21 LEU A 46 27.977 15.128 -12.193 1.00 41.06 H ATOM 407 HD22 LEU A 46 26.880 16.047 -12.882 1.00 41.06 H ATOM 408 HD23 LEU A 46 28.285 15.820 -13.589 1.00 41.06 H HETATM 409 N NH2 A 47 27.252 19.542 -15.563 1.00 27.72 N HETATM 410 HN1 NH2 A 47 26.862 20.303 -16.109 1.00 33.27 H HETATM 411 HN2 NH2 A 47 26.744 18.668 -15.476 1.00 33.27 H TER HETATM 412 CA CA B 1 44.826 14.942 18.374 0.25 22.50 Ca HETATM 413 CL CL C 1 44.826 14.942 12.962 0.25 19.59 Cl HETATM 414 O HOH D 1 44.459 17.011 19.852 0.95 22.05 O HETATM 415 O HOH D 2 44.353 19.600 -2.082 1.00 42.21 O HETATM 416 O HOH D 3 51.258 20.805 16.713 1.00 31.54 O HETATM 417 O HOH D 4 50.005 19.254 15.763 1.00 26.49 O HETATM 418 O HOH D 5 53.111 20.857 15.662 1.00 41.91 O HETATM 419 O HOH D 6 49.375 22.104 17.776 1.00 29.21 O HETATM 420 O AHOH D 7 44.287 17.032 2.304 0.38 30.49 O HETATM 421 O BHOH D 7 46.013 17.757 2.583 0.62 30.21 O HETATM 422 O HOH D 8 52.427 18.402 16.186 1.00 34.14 O HETATM 423 O HOH D 9 42.341 18.656 23.516 1.00 49.81 O HETATM 424 O HOH D 10 44.826 14.942 22.703 0.25 36.04 O HETATM 425 O HOH D 11 44.826 14.941 27.224 0.25 54.23 O HETATM 426 O HOH D 12 44.826 14.942 32.443 0.25 47.46 O HETATM 427 O HOH D 13 44.833 14.898 -7.166 0.25 42.47 O HETATM 428 O HOH D 14 46.226 19.106 -7.175 1.00 46.11 O HETATM 429 O HOH D 15 45.339 19.309 0.737 1.00 39.25 O HETATM 430 O HOH D 16 44.826 14.942 6.732 0.25 37.88 O HETATM 431 O HOH D 17 42.627 15.480 22.766 1.00 40.09 O HETATM 432 O HOH D 18 43.691 17.125 27.774 1.00 53.69 O HETATM 433 O HOH D 19 44.827 14.950 -2.605 0.25 42.24 O HETATM 434 O HOH D 20 45.499 19.078 -8.847 1.00 44.83 O HETATM 435 CA CA F 1 50.831 23.372 16.069 1.00 42.58 Ca END