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) : 1.400 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 21.090 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.64 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.98 REMARK 3 NUMBER OF REFLECTIONS : 5885 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 5885 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.2014 REMARK 3 R VALUE (WORKING SET) : 0.1981 REMARK 3 FREE R VALUE : 0.2289 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.96 REMARK 3 FREE R VALUE TEST SET COUNT : 586 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 21.0922 - 2.2218 1.00 1335 147 0.1626 0.1869 REMARK 3 2 2.2218 - 1.7638 1.00 1314 145 0.1905 0.2467 REMARK 3 3 1.7638 - 1.5409 1.00 1328 148 0.2812 0.2968 REMARK 3 4 1.5409 - 1.4000 1.00 1322 146 0.3339 0.3628 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) : 0.23 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.13 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 0.019 199 REMARK 3 ANGLE : 0.622 3.734 273 REMARK 3 CHIRALITY : 0.041 0.132 37 REMARK 3 PLANARITY : 0.003 0.016 31 REMARK 3 DIHEDRAL : 9.706 37.471 69 REMARK 3 MIN NONBONDED DISTANCE : 2.130 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 : 14.33 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 4.92 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 438 0 REMARK 3 ALL (NO H) : 221 0 REMARK 3 SOLVENT : 22 0 REMARK 3 NON-SOLVENT : 199 0 REMARK 3 HYDROGENS : 217 0 REMARK 3 CRYST1 29.826 29.826 68.011 90.00 90.00 90.00 I 4 SCALE1 0.033528 0.000000 0.000000 0.00000 SCALE2 0.000000 0.033528 0.000000 0.00000 SCALE3 0.000000 0.000000 0.014703 0.00000 HETATM 1 C ACE A 21 -24.345 0.926 -19.014 1.00 12.59 C HETATM 2 O ACE A 21 -23.430 1.675 -18.672 1.00 15.57 O HETATM 3 CH3 ACE A 21 -24.095 -0.450 -19.557 1.00 14.27 C HETATM 4 H1 ACE A 21 -24.685 -1.174 -18.996 1.00 17.12 H HETATM 5 H2 ACE A 21 -24.382 -0.483 -20.608 1.00 17.12 H HETATM 6 H3 ACE A 21 -23.036 -0.691 -19.462 1.00 17.12 H ATOM 7 N SER A 22 -25.624 1.283 -18.947 1.00 13.60 N ATOM 8 CA SER A 22 -26.039 2.580 -18.427 1.00 15.38 C ATOM 9 C SER A 22 -27.323 2.447 -17.626 1.00 12.69 C ATOM 10 O SER A 22 -28.099 1.511 -17.824 1.00 10.90 O ATOM 11 CB SER A 22 -26.237 3.586 -19.564 1.00 14.98 C ATOM 12 OG SER A 22 -27.194 3.132 -20.502 1.00 18.02 O ATOM 13 H SER A 22 -26.278 0.784 -19.199 1.00 16.32 H ATOM 14 HA SER A 22 -25.349 2.922 -17.837 1.00 18.46 H ATOM 15 HB2 SER A 22 -26.541 4.427 -19.188 1.00 17.98 H ATOM 16 HB3 SER A 22 -25.390 3.716 -20.018 1.00 17.98 H ATOM 17 HG SER A 22 -26.944 2.405 -20.839 1.00 21.63 H ATOM 18 N SER A 23 -27.538 3.397 -16.724 1.00 12.84 N ATOM 19 CA SER A 23 -28.689 3.377 -15.831 1.00 13.83 C ATOM 20 C SER A 23 -29.395 4.723 -15.853 1.00 15.82 C ATOM 21 O SER A 23 -28.842 5.720 -16.322 1.00 12.45 O ATOM 22 CB SER A 23 -28.243 3.066 -14.400 1.00 12.11 C ATOM 23 OG SER A 23 -27.556 1.831 -14.329 1.00 13.02 O ATOM 24 H SER A 23 -27.022 4.076 -16.608 1.00 15.41 H ATOM 25 HA SER A 23 -29.314 2.693 -16.119 1.00 16.59 H ATOM 26 HB2 SER A 23 -27.652 3.772 -14.094 1.00 14.53 H ATOM 27 HB3 SER A 23 -29.027 3.022 -13.830 1.00 14.53 H ATOM 28 HG SER A 23 -28.056 1.208 -14.590 1.00 15.62 H ATOM 29 N ASP A 24 -30.619 4.741 -15.340 1.00 12.59 N ATOM 30 CA ASP A 24 -31.350 5.981 -15.135 1.00 12.69 C ATOM 31 C ASP A 24 -30.523 6.873 -14.216 1.00 9.52 C ATOM 32 O ASP A 24 -29.959 6.389 -13.236 1.00 12.53 O ATOM 33 CB ASP A 24 -32.695 5.684 -14.480 1.00 13.16 C ATOM 34 CG ASP A 24 -33.654 6.844 -14.569 1.00 22.15 C ATOM 35 OD1 ASP A 24 -33.462 7.833 -13.832 1.00 17.96 O ATOM 36 OD2 ASP A 24 -34.609 6.761 -15.368 1.00 18.95 O ATOM 37 H ASP A 24 -31.053 4.038 -15.101 1.00 15.11 H ATOM 38 HA ASP A 24 -31.495 6.433 -15.980 1.00 15.23 H ATOM 39 HB2 ASP A 24 -33.102 4.923 -14.925 1.00 15.79 H ATOM 40 HB3 ASP A 24 -32.552 5.483 -13.542 1.00 15.79 H ATOM 41 N PRO A 25 -30.436 8.178 -14.525 1.00 11.87 N ATOM 42 CA PRO A 25 -29.660 9.075 -13.658 1.00 14.26 C ATOM 43 C PRO A 25 -30.108 9.049 -12.199 1.00 13.84 C ATOM 44 O PRO A 25 -29.293 9.280 -11.309 1.00 15.01 O ATOM 45 CB PRO A 25 -29.921 10.451 -14.264 1.00 16.94 C ATOM 46 CG PRO A 25 -30.185 10.178 -15.697 1.00 16.52 C ATOM 47 CD PRO A 25 -30.937 8.878 -15.722 1.00 15.03 C ATOM 48 HA PRO A 25 -28.713 8.869 -13.713 1.00 17.11 H ATOM 49 HB2 PRO A 25 -30.695 10.855 -13.841 1.00 20.33 H ATOM 50 HB3 PRO A 25 -29.137 11.012 -14.158 1.00 20.33 H ATOM 51 HG2 PRO A 25 -30.723 10.892 -16.072 1.00 19.83 H ATOM 52 HG3 PRO A 25 -29.344 10.096 -16.174 1.00 19.83 H ATOM 53 HD2 PRO A 25 -31.891 9.036 -15.647 1.00 18.04 H ATOM 54 HD3 PRO A 25 -30.720 8.376 -16.523 1.00 18.04 H ATOM 55 N LEU A 26 -31.386 8.770 -11.965 1.00 14.78 N ATOM 56 CA LEU A 26 -31.919 8.667 -10.612 1.00 15.07 C ATOM 57 C LEU A 26 -31.281 7.489 -9.874 1.00 9.43 C ATOM 58 O LEU A 26 -30.929 7.597 -8.701 1.00 13.26 O ATOM 59 CB LEU A 26 -33.441 8.505 -10.663 1.00 17.90 C ATOM 60 CG LEU A 26 -34.245 9.073 -9.492 1.00 25.92 C ATOM 61 CD1 LEU A 26 -35.629 9.489 -9.964 1.00 29.70 C ATOM 62 CD2 LEU A 26 -34.351 8.067 -8.359 1.00 30.51 C ATOM 63 H LEU A 26 -31.971 8.635 -12.581 1.00 17.73 H ATOM 64 HA LEU A 26 -31.715 9.480 -10.123 1.00 18.09 H ATOM 65 HB2 LEU A 26 -33.763 8.941 -11.468 1.00 21.48 H ATOM 66 HB3 LEU A 26 -33.641 7.557 -10.713 1.00 21.48 H ATOM 67 HG LEU A 26 -33.794 9.862 -9.152 1.00 31.11 H ATOM 68 HD11 LEU A 26 -36.125 9.846 -9.211 1.00 35.64 H ATOM 69 HD12 LEU A 26 -35.537 10.167 -10.652 1.00 35.64 H ATOM 70 HD13 LEU A 26 -36.086 8.713 -10.323 1.00 35.64 H ATOM 71 HD21 LEU A 26 -34.865 8.459 -7.636 1.00 36.61 H ATOM 72 HD22 LEU A 26 -34.795 7.269 -8.687 1.00 36.61 H ATOM 73 HD23 LEU A 26 -33.459 7.846 -8.049 1.00 36.61 H ATOM 74 N VAL A 27 -31.128 6.368 -10.574 1.00 11.20 N ATOM 75 CA VAL A 27 -30.539 5.165 -9.993 1.00 14.52 C ATOM 76 C VAL A 27 -29.048 5.366 -9.708 1.00 13.88 C ATOM 77 O VAL A 27 -28.537 4.898 -8.690 1.00 11.95 O ATOM 78 CB VAL A 27 -30.738 3.943 -10.922 1.00 12.49 C ATOM 79 CG1 VAL A 27 -30.002 2.715 -10.385 1.00 12.47 C ATOM 80 CG2 VAL A 27 -32.218 3.639 -11.083 1.00 13.45 C ATOM 81 H VAL A 27 -31.361 6.278 -11.397 1.00 13.44 H ATOM 82 HA VAL A 27 -30.980 4.975 -9.151 1.00 17.42 H ATOM 83 HB VAL A 27 -30.377 4.150 -11.798 1.00 14.99 H ATOM 84 HG11 VAL A 27 -30.148 1.971 -10.990 1.00 14.96 H ATOM 85 HG12 VAL A 27 -29.054 2.915 -10.329 1.00 14.96 H ATOM 86 HG13 VAL A 27 -30.347 2.500 -9.505 1.00 14.96 H ATOM 87 HG21 VAL A 27 -32.320 2.871 -11.667 1.00 16.14 H ATOM 88 HG22 VAL A 27 -32.597 3.444 -10.211 1.00 16.14 H ATOM 89 HG23 VAL A 27 -32.658 4.411 -11.471 1.00 16.14 H ATOM 90 N VAL A 28 -28.352 6.046 -10.614 1.00 11.35 N ATOM 91 CA VAL A 28 -26.944 6.366 -10.408 1.00 11.56 C ATOM 92 C VAL A 28 -26.795 7.230 -9.159 1.00 13.07 C ATOM 93 O VAL A 28 -25.909 6.999 -8.338 1.00 11.89 O ATOM 94 CB VAL A 28 -26.345 7.100 -11.630 1.00 14.49 C ATOM 95 CG1 VAL A 28 -24.911 7.554 -11.353 1.00 15.99 C ATOM 96 CG2 VAL A 28 -26.392 6.210 -12.861 1.00 14.60 C ATOM 97 HA VAL A 28 -26.445 5.545 -10.272 1.00 13.87 H ATOM 98 HB VAL A 28 -26.877 7.890 -11.813 1.00 17.38 H ATOM 99 HG11 VAL A 28 -24.567 8.009 -12.137 1.00 19.19 H ATOM 100 HG12 VAL A 28 -24.912 8.157 -10.593 1.00 19.19 H ATOM 101 HG13 VAL A 28 -24.366 6.775 -11.157 1.00 19.19 H ATOM 102 HG21 VAL A 28 -26.012 6.691 -13.613 1.00 17.52 H ATOM 103 HG22 VAL A 28 -25.878 5.405 -12.688 1.00 17.52 H ATOM 104 HG23 VAL A 28 -27.316 5.979 -13.048 1.00 17.52 H ATOM 105 H VAL A 28 -28.672 6.333 -11.359 1.00 13.62 H ATOM 106 N ALA A 29 -27.671 8.222 -9.020 1.00 14.55 N ATOM 107 CA ALA A 29 -27.664 9.107 -7.860 1.00 16.53 C ATOM 108 C ALA A 29 -27.875 8.322 -6.569 1.00 13.82 C ATOM 109 O ALA A 29 -27.168 8.529 -5.587 1.00 16.36 O ATOM 110 CB ALA A 29 -28.742 10.174 -8.006 1.00 18.43 C ATOM 111 H ALA A 29 -28.286 8.404 -9.593 1.00 17.46 H ATOM 112 HA ALA A 29 -26.805 9.552 -7.805 1.00 19.83 H ATOM 113 HB1 ALA A 29 -28.722 10.751 -7.226 1.00 22.11 H ATOM 114 HB2 ALA A 29 -28.566 10.692 -8.806 1.00 22.11 H ATOM 115 HB3 ALA A 29 -29.607 9.741 -8.075 1.00 22.11 H ATOM 116 N ALA A 30 -28.847 7.415 -6.580 1.00 12.55 N ATOM 117 CA ALA A 30 -29.176 6.625 -5.397 1.00 13.94 C ATOM 118 C ALA A 30 -28.043 5.674 -5.007 1.00 14.77 C ATOM 119 O ALA A 30 -27.818 5.421 -3.822 1.00 16.81 O ATOM 120 CB ALA A 30 -30.465 5.851 -5.626 1.00 19.96 C ATOM 121 H ALA A 30 -29.334 7.237 -7.265 1.00 15.06 H ATOM 122 HA ALA A 30 -29.324 7.229 -4.652 1.00 16.73 H ATOM 123 HB1 ALA A 30 -30.667 5.333 -4.831 1.00 23.95 H ATOM 124 HB2 ALA A 30 -31.183 6.479 -5.804 1.00 23.95 H ATOM 125 HB3 ALA A 30 -30.346 5.259 -6.385 1.00 23.95 H ATOM 126 N SER A 31 -27.330 5.154 -6.003 1.00 13.00 N ATOM 127 CA SER A 31 -26.235 4.224 -5.754 1.00 14.45 C ATOM 128 C SER A 31 -25.067 4.940 -5.086 1.00 14.85 C ATOM 129 O SER A 31 -24.434 4.404 -4.176 1.00 15.01 O ATOM 130 CB SER A 31 -25.771 3.577 -7.058 1.00 15.15 C ATOM 131 OG SER A 31 -26.762 2.706 -7.570 1.00 19.08 O ATOM 132 HA SER A 31 -26.540 3.522 -5.159 1.00 17.34 H ATOM 133 HB2 SER A 31 -25.595 4.273 -7.711 1.00 18.18 H ATOM 134 HB3 SER A 31 -24.961 3.070 -6.889 1.00 18.18 H ATOM 135 HG SER A 31 -27.469 3.133 -7.721 1.00 22.89 H ATOM 136 H SER A 31 -27.463 5.324 -6.835 1.00 15.60 H ATOM 137 N ILE A 32 -24.794 6.157 -5.545 1.00 14.59 N ATOM 138 CA ILE A 32 -23.730 6.981 -4.981 1.00 14.06 C ATOM 139 C ILE A 32 -24.058 7.356 -3.540 1.00 14.88 C ATOM 140 O ILE A 32 -23.206 7.258 -2.657 1.00 13.55 O ATOM 141 CB ILE A 32 -23.510 8.254 -5.823 1.00 12.68 C ATOM 142 CG1 ILE A 32 -22.986 7.873 -7.209 1.00 18.21 C ATOM 143 CG2 ILE A 32 -22.529 9.201 -5.137 1.00 19.73 C ATOM 144 CD1 ILE A 32 -23.033 8.990 -8.227 1.00 20.89 C ATOM 145 H ILE A 32 -25.216 6.533 -6.193 1.00 17.51 H ATOM 146 HA ILE A 32 -22.903 6.474 -4.980 1.00 16.88 H ATOM 147 HB ILE A 32 -24.360 8.710 -5.926 1.00 15.21 H ATOM 148 HG12 ILE A 32 -22.062 7.590 -7.125 1.00 21.85 H ATOM 149 HG13 ILE A 32 -23.521 7.140 -7.552 1.00 21.85 H ATOM 150 HG21 ILE A 32 -22.412 9.989 -5.689 1.00 23.67 H ATOM 151 HG22 ILE A 32 -22.887 9.453 -4.271 1.00 23.67 H ATOM 152 HG23 ILE A 32 -21.679 8.746 -5.024 1.00 23.67 H ATOM 153 HD11 ILE A 32 -22.684 8.663 -9.071 1.00 25.07 H ATOM 154 HD12 ILE A 32 -23.952 9.278 -8.338 1.00 25.07 H ATOM 155 HD13 ILE A 32 -22.490 9.729 -7.909 1.00 25.07 H ATOM 156 N ILE A 33 -25.296 7.778 -3.306 1.00 13.90 N ATOM 157 CA ILE A 33 -25.738 8.148 -1.966 1.00 16.27 C ATOM 158 C ILE A 33 -25.621 6.951 -1.023 1.00 15.64 C ATOM 159 O ILE A 33 -25.185 7.093 0.118 1.00 15.44 O ATOM 160 CB ILE A 33 -27.191 8.683 -1.980 1.00 15.57 C ATOM 161 CG1 ILE A 33 -27.239 10.046 -2.672 1.00 17.11 C ATOM 162 CG2 ILE A 33 -27.744 8.813 -0.562 1.00 21.76 C ATOM 163 CD1 ILE A 33 -28.638 10.517 -3.022 1.00 22.00 C ATOM 164 HA ILE A 33 -25.163 8.852 -1.628 1.00 19.52 H ATOM 165 HB ILE A 33 -27.747 8.062 -2.476 1.00 18.68 H ATOM 166 HG12 ILE A 33 -26.843 10.708 -2.083 1.00 20.53 H ATOM 167 HG13 ILE A 33 -26.730 9.994 -3.496 1.00 20.53 H ATOM 168 HG21 ILE A 33 -28.652 9.150 -0.607 1.00 26.11 H ATOM 169 HG22 ILE A 33 -27.735 7.940 -0.139 1.00 26.11 H ATOM 170 HG23 ILE A 33 -27.186 9.429 -0.061 1.00 26.11 H ATOM 171 HD11 ILE A 33 -28.579 11.383 -3.455 1.00 26.40 H ATOM 172 HD12 ILE A 33 -29.046 9.874 -3.623 1.00 26.40 H ATOM 173 HD13 ILE A 33 -29.160 10.588 -2.208 1.00 26.40 H ATOM 174 H ILE A 33 -25.903 7.860 -3.910 1.00 16.68 H ATOM 175 N GLY A 34 -26.000 5.775 -1.510 1.00 14.76 N ATOM 176 CA GLY A 34 -25.935 4.562 -0.717 1.00 16.85 C ATOM 177 C GLY A 34 -24.520 4.221 -0.288 1.00 19.51 C ATOM 178 O GLY A 34 -24.285 3.843 0.861 1.00 19.34 O ATOM 179 H GLY A 34 -26.302 5.655 -2.306 1.00 17.72 H ATOM 180 HA2 GLY A 34 -26.479 4.668 0.079 1.00 20.22 H ATOM 181 HA3 GLY A 34 -26.286 3.820 -1.233 1.00 20.22 H ATOM 182 N ILE A 35 -23.572 4.358 -1.210 1.00 17.61 N ATOM 183 CA ILE A 35 -22.177 4.039 -0.923 1.00 18.39 C ATOM 184 C ILE A 35 -21.574 5.046 0.053 1.00 16.95 C ATOM 185 O ILE A 35 -20.864 4.661 0.982 1.00 17.73 O ATOM 186 CB ILE A 35 -21.337 3.971 -2.226 1.00 21.63 C ATOM 187 CG1 ILE A 35 -21.685 2.706 -3.018 1.00 21.96 C ATOM 188 CG2 ILE A 35 -19.834 4.005 -1.933 1.00 21.86 C ATOM 189 CD1 ILE A 35 -21.337 1.389 -2.316 1.00 42.92 C ATOM 190 H ILE A 35 -23.711 4.634 -2.012 1.00 21.13 H ATOM 191 HA ILE A 35 -22.139 3.165 -0.504 1.00 22.07 H ATOM 192 HB ILE A 35 -21.559 4.742 -2.771 1.00 25.96 H ATOM 193 HG12 ILE A 35 -22.640 2.702 -3.191 1.00 26.35 H ATOM 194 HG13 ILE A 35 -21.202 2.726 -3.860 1.00 26.35 H ATOM 195 HG21 ILE A 35 -19.349 3.960 -2.772 1.00 26.23 H ATOM 196 HG22 ILE A 35 -19.621 4.831 -1.471 1.00 26.23 H ATOM 197 HG23 ILE A 35 -19.604 3.245 -1.377 1.00 26.23 H ATOM 198 HD11 ILE A 35 -21.591 0.649 -2.890 1.00 51.50 H ATOM 199 HD12 ILE A 35 -20.382 1.364 -2.148 1.00 51.50 H ATOM 200 HD13 ILE A 35 -21.822 1.340 -1.478 1.00 51.50 H ATOM 201 N LEU A 36 -21.858 6.330 -0.144 1.00 13.42 N ATOM 202 CA LEU A 36 -21.333 7.352 0.752 1.00 15.10 C ATOM 203 C LEU A 36 -21.915 7.178 2.154 1.00 15.15 C ATOM 204 O LEU A 36 -21.239 7.434 3.149 1.00 14.06 O ATOM 205 HA LEU A 36 -20.371 7.246 0.816 1.00 18.12 H ATOM 206 CB LEU A 36 -21.613 8.758 0.214 1.00 17.50 C ATOM 207 CG LEU A 36 -20.909 9.130 -1.098 1.00 20.81 C ATOM 208 CD1 LEU A 36 -21.276 10.543 -1.512 1.00 30.11 C ATOM 209 CD2 LEU A 36 -19.396 8.986 -0.991 1.00 33.11 C ATOM 210 H LEU A 36 -22.349 6.632 -0.783 1.00 16.10 H ATOM 211 HB2 LEU A 36 -22.567 8.843 0.063 1.00 21.00 H ATOM 212 HB3 LEU A 36 -21.334 9.402 0.883 1.00 21.00 H ATOM 213 HG LEU A 36 -21.214 8.529 -1.795 1.00 24.97 H ATOM 214 HD11 LEU A 36 -20.821 10.756 -2.341 1.00 36.14 H ATOM 215 HD12 LEU A 36 -22.236 10.595 -1.637 1.00 36.14 H ATOM 216 HD13 LEU A 36 -20.999 11.157 -0.814 1.00 36.14 H ATOM 217 HD21 LEU A 36 -18.996 9.230 -1.840 1.00 39.73 H ATOM 218 HD22 LEU A 36 -19.072 9.574 -0.291 1.00 39.73 H ATOM 219 HD23 LEU A 36 -19.181 8.065 -0.776 1.00 39.73 H ATOM 220 N HIS A 37 -23.160 6.718 2.232 1.00 15.61 N ATOM 221 CA HIS A 37 -23.796 6.444 3.515 1.00 20.80 C ATOM 222 C HIS A 37 -23.034 5.352 4.264 1.00 14.82 C ATOM 223 O HIS A 37 -22.780 5.466 5.463 1.00 17.03 O ATOM 224 CB HIS A 37 -25.252 6.020 3.306 1.00 19.18 C ATOM 225 CG HIS A 37 -25.994 5.758 4.580 1.00 23.53 C ATOM 226 CD2 HIS A 37 -25.566 5.672 5.861 1.00 34.46 C ATOM 227 ND1 HIS A 37 -27.356 5.551 4.617 1.00 30.30 N ATOM 228 CE1 HIS A 37 -27.734 5.345 5.867 1.00 25.44 C ATOM 229 NE2 HIS A 37 -26.666 5.413 6.640 1.00 25.63 N ATOM 230 H HIS A 37 -23.660 6.556 1.551 1.00 18.73 H ATOM 231 HA HIS A 37 -23.786 7.249 4.057 1.00 24.96 H ATOM 232 HB2 HIS A 37 -25.718 6.727 2.832 1.00 23.02 H ATOM 233 HB3 HIS A 37 -25.268 5.206 2.781 1.00 23.02 H ATOM 234 HD2 HIS A 37 -24.689 5.766 6.158 1.00 41.35 H ATOM 235 HE1 HIS A 37 -28.603 5.181 6.154 1.00 30.53 H ATOM 236 HE2 HIS A 37 -26.661 5.314 7.494 1.00 30.76 H ATOM 237 N LEU A 38 -22.667 4.296 3.544 1.00 13.67 N ATOM 238 CA LEU A 38 -21.918 3.190 4.130 1.00 18.63 C ATOM 239 C LEU A 38 -20.554 3.664 4.620 1.00 17.53 C ATOM 240 O LEU A 38 -20.136 3.330 5.727 1.00 17.10 O ATOM 241 CB LEU A 38 -21.744 2.060 3.111 1.00 21.53 C ATOM 242 CG LEU A 38 -20.883 0.872 3.551 1.00 14.53 C ATOM 243 CD1 LEU A 38 -21.461 0.196 4.781 1.00 20.81 C ATOM 244 CD2 LEU A 38 -20.727 -0.125 2.417 1.00 19.33 C ATOM 245 H LEU A 38 -22.842 4.196 2.708 1.00 16.40 H ATOM 246 HA LEU A 38 -22.408 2.840 4.890 1.00 22.35 H ATOM 247 HB2 LEU A 38 -22.622 1.713 2.891 1.00 25.84 H ATOM 248 HB3 LEU A 38 -21.336 2.431 2.313 1.00 25.84 H ATOM 249 HG LEU A 38 -19.998 1.197 3.782 1.00 17.43 H ATOM 250 HD11 LEU A 38 -20.892 -0.549 5.029 1.00 24.98 H ATOM 251 HD12 LEU A 38 -21.500 0.839 5.506 1.00 24.98 H ATOM 252 HD13 LEU A 38 -22.354 -0.124 4.575 1.00 24.98 H ATOM 253 HD21 LEU A 38 -20.179 -0.866 2.721 1.00 23.19 H ATOM 254 HD22 LEU A 38 -21.605 -0.447 2.158 1.00 23.19 H ATOM 255 HD23 LEU A 38 -20.301 0.316 1.666 1.00 23.19 H ATOM 256 N ILE A 39 -19.867 4.449 3.797 1.00 12.73 N ATOM 257 CA ILE A 39 -18.533 4.932 4.139 1.00 13.76 C ATOM 258 C ILE A 39 -18.573 5.786 5.404 1.00 14.10 C ATOM 259 O ILE A 39 -17.759 5.600 6.302 1.00 15.65 O ATOM 260 H ILE A 39 -20.152 4.717 3.031 1.00 15.28 H ATOM 261 HA ILE A 39 -17.963 4.168 4.317 1.00 16.52 H ATOM 262 CB ILE A 39 -17.901 5.728 2.970 1.00 15.61 C ATOM 263 CG1 ILE A 39 -17.626 4.791 1.791 1.00 18.07 C ATOM 264 CG2 ILE A 39 -16.597 6.400 3.407 1.00 16.29 C ATOM 265 CD1 ILE A 39 -17.186 5.495 0.517 1.00 18.14 C ATOM 266 HB ILE A 39 -18.526 6.413 2.686 1.00 18.73 H ATOM 267 HG12 ILE A 39 -16.923 4.173 2.043 1.00 21.68 H ATOM 268 HG13 ILE A 39 -18.437 4.299 1.590 1.00 21.68 H ATOM 269 HG21 ILE A 39 -16.227 6.889 2.655 1.00 19.55 H ATOM 270 HG22 ILE A 39 -16.786 7.010 4.137 1.00 19.55 H ATOM 271 HG23 ILE A 39 -15.972 5.718 3.698 1.00 19.55 H ATOM 272 HD11 ILE A 39 -17.035 4.831 -0.174 1.00 21.77 H ATOM 273 HD12 ILE A 39 -17.884 6.109 0.239 1.00 21.77 H ATOM 274 HD13 ILE A 39 -16.367 5.983 0.693 1.00 21.77 H ATOM 275 N LEU A 40 -19.527 6.707 5.478 1.00 13.12 N ATOM 276 CA LEU A 40 -19.648 7.589 6.636 1.00 14.33 C ATOM 277 C LEU A 40 -19.982 6.798 7.897 1.00 13.72 C ATOM 278 O LEU A 40 -19.487 7.109 8.979 1.00 15.40 O ATOM 279 CB LEU A 40 -20.712 8.660 6.390 1.00 16.30 C ATOM 280 CG LEU A 40 -20.351 9.757 5.385 1.00 22.04 C ATOM 281 CD1 LEU A 40 -21.558 10.638 5.111 1.00 27.26 C ATOM 282 CD2 LEU A 40 -19.183 10.598 5.889 1.00 29.00 C ATOM 283 H LEU A 40 -20.120 6.843 4.870 1.00 15.74 H ATOM 284 HA LEU A 40 -18.800 8.037 6.780 1.00 17.20 H ATOM 285 HB2 LEU A 40 -21.514 8.223 6.062 1.00 19.56 H ATOM 286 HB3 LEU A 40 -20.906 9.095 7.235 1.00 19.56 H ATOM 287 HG LEU A 40 -20.084 9.345 4.549 1.00 26.45 H ATOM 288 HD11 LEU A 40 -21.308 11.325 4.474 1.00 32.71 H ATOM 289 HD12 LEU A 40 -22.271 10.091 4.746 1.00 32.71 H ATOM 290 HD13 LEU A 40 -21.846 11.046 5.943 1.00 32.71 H ATOM 291 HD21 LEU A 40 -18.981 11.282 5.231 1.00 34.80 H ATOM 292 HD22 LEU A 40 -19.432 11.012 6.730 1.00 34.80 H ATOM 293 HD23 LEU A 40 -18.413 10.023 6.017 1.00 34.80 H ATOM 294 N TRP A 41 -20.822 5.777 7.753 1.00 13.94 N ATOM 295 CA TRP A 41 -21.173 4.905 8.870 1.00 13.31 C ATOM 296 C TRP A 41 -19.944 4.178 9.411 1.00 13.43 C ATOM 297 O TRP A 41 -19.746 4.097 10.622 1.00 16.44 O ATOM 298 H TRP A 41 -21.204 5.566 7.012 1.00 16.73 H ATOM 299 HA TRP A 41 -21.547 5.441 9.587 1.00 15.97 H ATOM 300 CB TRP A 41 -22.227 3.884 8.441 1.00 18.52 C ATOM 301 CG TRP A 41 -22.617 2.935 9.532 1.00 22.19 C ATOM 302 CD1 TRP A 41 -23.538 3.150 10.515 1.00 24.45 C ATOM 303 CD2 TRP A 41 -22.098 1.616 9.754 1.00 26.40 C ATOM 304 CE2 TRP A 41 -22.751 1.095 10.887 1.00 27.92 C ATOM 305 CE3 TRP A 41 -21.143 0.828 9.101 1.00 28.49 C ATOM 306 NE1 TRP A 41 -23.626 2.051 11.333 1.00 23.71 N ATOM 307 CZ2 TRP A 41 -22.485 -0.181 11.382 1.00 40.52 C ATOM 308 CZ3 TRP A 41 -20.877 -0.438 9.598 1.00 34.43 C ATOM 309 CH2 TRP A 41 -21.544 -0.928 10.728 1.00 28.40 C ATOM 310 HB2 TRP A 41 -23.025 4.357 8.158 1.00 22.23 H ATOM 311 HB3 TRP A 41 -21.875 3.361 7.703 1.00 22.23 H ATOM 312 HD1 TRP A 41 -24.036 3.929 10.615 1.00 29.34 H ATOM 313 HE1 TRP A 41 -24.145 1.974 12.014 1.00 28.45 H ATOM 314 HE3 TRP A 41 -20.696 1.148 8.351 1.00 34.19 H ATOM 315 HZ2 TRP A 41 -22.924 -0.509 12.134 1.00 48.63 H ATOM 316 HZ3 TRP A 41 -20.245 -0.972 9.174 1.00 41.31 H ATOM 317 HH2 TRP A 41 -21.346 -1.783 11.038 1.00 34.08 H ATOM 318 N ILE A 42 -19.126 3.650 8.506 1.00 13.75 N ATOM 319 CA ILE A 42 -17.893 2.961 8.880 1.00 16.45 C ATOM 320 C ILE A 42 -16.926 3.901 9.595 1.00 16.26 C ATOM 321 O ILE A 42 -16.366 3.547 10.633 1.00 15.88 O ATOM 322 CB ILE A 42 -17.205 2.342 7.640 1.00 15.11 C ATOM 323 CG1 ILE A 42 -17.999 1.125 7.163 1.00 17.90 C ATOM 324 CG2 ILE A 42 -15.767 1.922 7.953 1.00 17.08 C ATOM 325 CD1 ILE A 42 -17.581 0.602 5.803 1.00 20.21 C ATOM 326 H ILE A 42 -19.263 3.678 7.657 1.00 16.50 H ATOM 327 HA ILE A 42 -18.111 2.239 9.490 1.00 19.74 H ATOM 328 HB ILE A 42 -17.190 3.002 6.930 1.00 18.13 H ATOM 329 HG12 ILE A 42 -17.881 0.406 7.804 1.00 21.48 H ATOM 330 HG13 ILE A 42 -18.937 1.366 7.111 1.00 21.48 H ATOM 331 HG21 ILE A 42 -15.370 1.539 7.156 1.00 20.49 H ATOM 332 HG22 ILE A 42 -15.264 2.703 8.232 1.00 20.49 H ATOM 333 HG23 ILE A 42 -15.779 1.264 8.666 1.00 20.49 H ATOM 334 HD11 ILE A 42 -18.131 -0.165 5.577 1.00 24.26 H ATOM 335 HD12 ILE A 42 -17.705 1.304 5.144 1.00 24.26 H ATOM 336 HD13 ILE A 42 -16.647 0.342 5.838 1.00 24.26 H ATOM 337 N LEU A 43 -16.731 5.094 9.041 1.00 14.42 N ATOM 338 CA LEU A 43 -15.816 6.067 9.631 1.00 13.09 C ATOM 339 C LEU A 43 -16.301 6.499 11.013 1.00 13.72 C ATOM 340 O LEU A 43 -15.498 6.749 11.912 1.00 15.95 O ATOM 341 CB LEU A 43 -15.661 7.287 8.719 1.00 15.34 C ATOM 342 CG LEU A 43 -14.930 7.078 7.388 1.00 18.47 C ATOM 343 CD1 LEU A 43 -14.933 8.363 6.578 1.00 20.79 C ATOM 344 CD2 LEU A 43 -13.506 6.593 7.603 1.00 20.72 C ATOM 345 HA LEU A 43 -14.943 5.657 9.735 1.00 15.71 H ATOM 346 HB2 LEU A 43 -16.547 7.620 8.508 1.00 18.41 H ATOM 347 HB3 LEU A 43 -15.173 7.968 9.208 1.00 18.41 H ATOM 348 HG LEU A 43 -15.400 6.402 6.875 1.00 22.17 H ATOM 349 HD11 LEU A 43 -14.467 8.210 5.741 1.00 24.95 H ATOM 350 HD12 LEU A 43 -15.851 8.623 6.403 1.00 24.95 H ATOM 351 HD13 LEU A 43 -14.484 9.057 7.085 1.00 24.95 H ATOM 352 HD21 LEU A 43 -13.080 6.474 6.740 1.00 24.86 H ATOM 353 HD22 LEU A 43 -13.022 7.254 8.122 1.00 24.86 H ATOM 354 HD23 LEU A 43 -13.529 5.749 8.080 1.00 24.86 H ATOM 355 H LEU A 43 -17.117 5.365 8.322 1.00 17.30 H ATOM 356 N ASP A 44 -17.617 6.571 11.178 1.00 14.59 N ATOM 357 CA ASP A 44 -18.209 6.969 12.448 1.00 16.41 C ATOM 358 C ASP A 44 -17.888 5.945 13.526 1.00 12.01 C ATOM 359 O ASP A 44 -17.568 6.299 14.658 1.00 14.67 O ATOM 360 CB ASP A 44 -19.725 7.113 12.309 1.00 18.23 C ATOM 361 CG ASP A 44 -20.377 7.661 13.563 1.00 25.21 C ATOM 362 OD1 ASP A 44 -20.613 6.877 14.505 1.00 39.36 O ATOM 363 OD2 ASP A 44 -20.654 8.877 13.605 1.00 30.15 O ATOM 364 H ASP A 44 -18.193 6.393 10.565 1.00 17.50 H ATOM 365 HA ASP A 44 -17.843 7.826 12.720 1.00 19.70 H ATOM 366 HB2 ASP A 44 -19.919 7.721 11.579 1.00 21.88 H ATOM 367 HB3 ASP A 44 -20.109 6.241 12.127 1.00 21.88 H ATOM 368 N ARG A 45 -17.973 4.670 13.168 1.00 15.46 N ATOM 369 CA ARG A 45 -17.748 3.597 14.127 1.00 15.17 C ATOM 370 C ARG A 45 -16.268 3.372 14.413 1.00 12.81 C ATOM 371 O ARG A 45 -15.908 2.967 15.516 1.00 20.57 O ATOM 372 CB ARG A 45 -18.409 2.304 13.649 1.00 24.02 C ATOM 373 CG ARG A 45 -19.874 2.205 14.035 1.00 34.65 C ATOM 374 CD ARG A 45 -20.483 0.895 13.587 1.00 61.39 C ATOM 375 NE ARG A 45 -19.861 -0.258 14.234 1.00 81.74 N ATOM 376 CZ ARG A 45 -20.165 -0.694 15.453 1.00 82.37 C ATOM 377 NH1 ARG A 45 -21.086 -0.077 16.183 1.00 68.18 N ATOM 378 NH2 ARG A 45 -19.538 -1.753 15.946 1.00 69.93 N ATOM 379 H ARG A 45 -18.161 4.399 12.373 1.00 18.56 H ATOM 380 HA ARG A 45 -18.170 3.844 14.965 1.00 18.20 H ATOM 381 HB2 ARG A 45 -18.351 2.259 12.681 1.00 28.82 H ATOM 382 HB3 ARG A 45 -17.944 1.549 14.043 1.00 28.82 H ATOM 383 HG2 ARG A 45 -19.955 2.262 15.000 1.00 41.58 H ATOM 384 HG3 ARG A 45 -20.366 2.927 13.614 1.00 41.58 H ATOM 385 HD2 ARG A 45 -21.427 0.891 13.808 1.00 73.66 H ATOM 386 HD3 ARG A 45 -20.365 0.802 12.628 1.00 73.66 H ATOM 387 HE ARG A 45 -19.256 -0.684 13.796 1.00 98.09 H ATOM 388 HH11 ARG A 45 -21.496 0.611 15.868 1.00 81.81 H ATOM 389 HH12 ARG A 45 -21.276 -0.366 16.971 1.00 81.81 H ATOM 390 HH21 ARG A 45 -18.940 -2.156 15.477 1.00 83.92 H ATOM 391 HH22 ARG A 45 -19.731 -2.038 16.734 1.00 83.92 H ATOM 392 N LEU A 46 -15.414 3.645 13.433 1.00 13.98 N ATOM 393 CA LEU A 46 -13.973 3.541 13.634 1.00 16.15 C ATOM 394 C LEU A 46 -13.462 4.737 14.432 1.00 17.92 C ATOM 395 O LEU A 46 -14.103 5.788 14.475 1.00 22.06 O ATOM 396 CB LEU A 46 -13.238 3.462 12.295 1.00 18.56 C ATOM 397 CG LEU A 46 -13.464 2.210 11.445 1.00 19.51 C ATOM 398 CD1 LEU A 46 -12.718 2.334 10.127 1.00 21.85 C ATOM 399 CD2 LEU A 46 -13.029 0.954 12.182 1.00 28.93 C ATOM 400 H LEU A 46 -15.643 3.892 12.641 1.00 16.78 H ATOM 401 HA LEU A 46 -13.777 2.735 14.136 1.00 19.37 H ATOM 402 HB2 LEU A 46 -13.508 4.223 11.757 1.00 22.27 H ATOM 403 HB3 LEU A 46 -12.285 3.519 12.470 1.00 22.27 H ATOM 404 HG LEU A 46 -14.410 2.129 11.248 1.00 23.41 H ATOM 405 HD11 LEU A 46 -12.871 1.534 9.601 1.00 26.22 H ATOM 406 HD12 LEU A 46 -13.048 3.112 9.650 1.00 26.22 H ATOM 407 HD13 LEU A 46 -11.770 2.435 10.308 1.00 26.22 H ATOM 408 HD21 LEU A 46 -13.187 0.184 11.614 1.00 34.72 H ATOM 409 HD22 LEU A 46 -12.085 1.022 12.392 1.00 34.72 H ATOM 410 HD23 LEU A 46 -13.545 0.874 13.000 1.00 34.72 H HETATM 411 N NH2 A 47 -12.304 4.570 15.061 1.00 21.30 N HETATM 412 HN1 NH2 A 47 -11.814 3.683 14.994 1.00 25.56 H HETATM 413 HN2 NH2 A 47 -11.910 5.328 15.609 1.00 25.56 H TER HETATM 414 CL CL B 1 -29.826 0.000 -13.499 0.25 13.76 Cl HETATM 415 CA CA C 1 -29.825 0.000 -18.949 0.25 13.75 Ca HETATM 416 O HOH D 1 -29.434 2.070 -20.334 1.00 15.09 O HETATM 417 O HOH D 2 -35.331 9.541 -14.118 1.00 31.46 O HETATM 418 O HOH D 3 -34.906 4.361 -16.505 1.00 19.48 O HETATM 419 O HOH D 4 -36.190 5.830 -17.400 1.00 23.32 O HETATM 420 O HOH D 5 -34.384 7.177 -18.253 1.00 24.17 O HETATM 421 O HOH D 6 -36.466 8.641 -18.763 1.00 39.38 O HETATM 422 O AHOH D 7 -26.051 2.969 -23.457 0.64 34.86 O HETATM 423 O BHOH D 7 -27.196 2.890 -25.392 0.36 40.94 O HETATM 424 O HOH D 8 -29.815 -0.006 -27.391 0.25 81.10 O HETATM 425 O HOH D 9 -29.810 -0.004 -33.567 0.25 40.84 O HETATM 426 O HOH D 10 -29.825 0.017 -6.441 0.25 39.22 O HETATM 427 O HOH D 11 -29.264 2.126 6.013 0.88 52.02 O HETATM 428 O HOH D 12 -29.383 4.608 1.292 1.00 45.84 O HETATM 429 O HOH D 13 -31.155 3.080 -2.602 1.00 45.01 O HETATM 430 O AHOH D 14 -30.467 1.499 1.485 0.50 28.99 O HETATM 431 O HOH D 15 -29.820 0.000 11.815 0.25 43.21 O HETATM 432 O AHOH D 16 -31.205 4.210 7.205 0.42 26.97 O HETATM 433 O BHOH D 16 -29.852 3.606 8.217 0.58 31.95 O HETATM 434 O HOH D 17 -23.756 -3.627 12.331 1.00 49.67 O HETATM 435 O HOH D 18 -22.908 1.620 17.845 1.00 53.37 O HETATM 436 O HOH D 19 -17.282 2.770 17.728 1.00 40.41 O HETATM 437 O HOH D 20 -27.406 0.837 -23.082 1.00 46.88 O HETATM 438 CA CA E 1 -35.883 8.398 -16.729 1.00 30.73 Ca END