HEADER ---- 24-MAY-21 xxxx TITLE --- COMPND --- REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.8.0267 REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU, REMARK 3 STEINER,NICHOLLS,WINN,LONG,VAGIN REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 53.94 REMARK 3 DATA CUTOFF (SIGMA(F)) : NONE REMARK 3 COMPLETENESS FOR RANGE (%) : 99.98 REMARK 3 NUMBER OF REFLECTIONS : 14605 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.17612 REMARK 3 R VALUE (WORKING SET) : 0.17452 REMARK 3 FREE R VALUE : 0.20863 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.9 REMARK 3 FREE R VALUE TEST SET COUNT : 759 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH : 1.950 REMARK 3 BIN RESOLUTION RANGE LOW : 2.001 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1070 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.00 REMARK 3 BIN R VALUE (WORKING SET) : 0.269 REMARK 3 BIN FREE R VALUE SET COUNT : 67 REMARK 3 BIN FREE R VALUE : 0.288 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 ALL ATOMS : 1026 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 48.539 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.00 REMARK 3 B22 (A**2) : 0.00 REMARK 3 B33 (A**2) : 0.00 REMARK 3 B12 (A**2) : 0.00 REMARK 3 B13 (A**2) : 0.00 REMARK 3 B23 (A**2) : 0.00 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.108 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.110 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.082 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.939 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.972 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.962 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 956 ; 0.006 ; 0.013 REMARK 3 BOND LENGTHS OTHERS (A): 864 ; 0.001 ; 0.017 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1296 ; 1.313 ; 1.650 REMARK 3 BOND ANGLES OTHERS (DEGREES): 2003 ; 1.327 ; 1.581 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 125 ; 6.402 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 34 ;32.839 ;24.706 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 146 ;12.475 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 1 ; 2.814 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 130 ; 0.051 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1093 ; 0.006 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 208 ; 0.001 ; 0.020 REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 500 ; 2.905 ; 4.980 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 499 ; 2.897 ; 4.973 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 625 ; 4.104 ; 7.449 REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2) : 626 ; 4.102 ; 7.458 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 456 ; 3.525 ; 5.345 REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2) : 457 ; 3.521 ; 5.353 REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2) : 672 ; 5.285 ; 7.855 REMARK 3 LONG RANGE B REFINED ATOMS (A**2) : 1098 ; 6.471 ;59.908 REMARK 3 LONG RANGE B OTHER ATOMS (A**2) : 1079 ; 6.440 ;59.484 REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 TWIN DETAILS REMARK 3 NUMBER OF TWIN DOMAINS : NULL REMARK 3 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS REMARK 3 U VALUES : REFINED INDIVIDUALLY REMARK 3 CRYST1 107.771 107.771 107.771 90.00 90.00 90.00 I 21 3 SCALE1 0.009279 0.000000 0.000000 0.00000 SCALE2 -0.000000 0.009279 0.000000 0.00000 SCALE3 0.000000 -0.000000 0.009279 0.00000 ATOM 1 N THR A 7 1.678 107.437 37.674 1.00 76.94 N ATOM 2 CA THR A 7 2.149 106.281 36.845 1.00 79.85 C ATOM 3 CB THR A 7 2.863 106.777 35.578 1.00 85.97 C ATOM 4 OG1 THR A 7 1.898 107.465 34.780 1.00 91.94 O ATOM 5 CG2 THR A 7 3.508 105.677 34.763 1.00 85.62 C ATOM 6 C THR A 7 3.053 105.374 37.694 1.00 71.40 C ATOM 7 O THR A 7 3.785 105.894 38.554 1.00 70.72 O ATOM 8 N MET A 8 3.021 104.069 37.440 1.00 67.62 N ATOM 9 CA MET A 8 3.857 103.079 38.167 1.00 67.58 C ATOM 10 CB MET A 8 3.463 101.655 37.770 1.00 68.80 C ATOM 11 CG MET A 8 3.238 100.754 38.956 1.00 75.47 C ATOM 12 SD MET A 8 2.062 101.434 40.139 1.00 70.24 S ATOM 13 CE MET A 8 0.550 101.299 39.186 1.00 78.32 C ATOM 14 C MET A 8 5.334 103.326 37.831 1.00 64.67 C ATOM 15 O MET A 8 6.189 103.273 38.758 1.00 72.24 O ATOM 16 N GLY A 9 5.614 103.578 36.550 1.00 53.85 N ATOM 17 CA GLY A 9 6.969 103.792 36.010 1.00 48.81 C ATOM 18 C GLY A 9 7.521 102.518 35.395 1.00 44.99 C ATOM 19 O GLY A 9 7.218 101.420 35.920 1.00 45.52 O ATOM 20 N ASN A 10 8.370 102.646 34.372 1.00 41.78 N ATOM 21 CA ASN A 10 8.886 101.500 33.585 1.00 41.16 C ATOM 22 CB ASN A 10 9.846 101.947 32.486 1.00 44.85 C ATOM 23 CG ASN A 10 9.137 102.668 31.365 1.00 46.52 C ATOM 24 OD1 ASN A 10 7.969 102.395 31.086 1.00 45.97 O ATOM 25 ND2 ASN A 10 9.837 103.589 30.725 1.00 47.70 N ATOM 26 C ASN A 10 9.551 100.470 34.504 1.00 45.18 C ATOM 27 O ASN A 10 9.207 99.288 34.384 1.00 42.85 O ATOM 28 N SER A 11 10.472 100.882 35.383 1.00 43.07 N ATOM 29 CA SER A 11 11.270 99.939 36.216 1.00 45.24 C ATOM 30 CB SER A 11 12.382 100.645 36.935 1.00 46.61 C ATOM 31 OG SER A 11 13.362 101.067 35.986 1.00 50.16 O ATOM 32 C SER A 11 10.350 99.160 37.166 1.00 43.28 C ATOM 33 O SER A 11 10.557 97.951 37.302 1.00 45.22 O ATOM 34 N THR A 12 9.350 99.823 37.751 1.00 43.06 N ATOM 35 CA THR A 12 8.375 99.199 38.672 1.00 44.71 C ATOM 36 CB THR A 12 7.456 100.250 39.306 1.00 46.34 C ATOM 37 OG1 THR A 12 8.270 101.205 39.977 1.00 44.57 O ATOM 38 CG2 THR A 12 6.475 99.670 40.296 1.00 46.80 C ATOM 39 C THR A 12 7.572 98.136 37.906 1.00 43.09 C ATOM 40 O THR A 12 7.453 97.011 38.419 1.00 42.42 O ATOM 41 N VAL A 13 7.044 98.475 36.728 1.00 42.87 N ATOM 42 CA VAL A 13 6.238 97.541 35.890 1.00 42.06 C ATOM 43 CB VAL A 13 5.606 98.240 34.676 1.00 40.04 C ATOM 44 CG1 VAL A 13 4.810 97.254 33.841 1.00 41.71 C ATOM 45 CG2 VAL A 13 4.734 99.402 35.100 1.00 43.54 C ATOM 46 C VAL A 13 7.116 96.374 35.436 1.00 40.39 C ATOM 47 O VAL A 13 6.672 95.220 35.545 1.00 40.59 O ATOM 48 N LEU A 14 8.303 96.655 34.902 1.00 37.73 N ATOM 49 CA LEU A 14 9.162 95.609 34.300 1.00 40.15 C ATOM 50 CB LEU A 14 10.341 96.251 33.553 1.00 38.91 C ATOM 51 CG LEU A 14 9.965 96.990 32.267 1.00 40.00 C ATOM 52 CD1 LEU A 14 11.103 97.877 31.785 1.00 39.83 C ATOM 53 CD2 LEU A 14 9.547 96.012 31.178 1.00 42.56 C ATOM 54 C LEU A 14 9.659 94.658 35.395 1.00 40.33 C ATOM 55 O LEU A 14 9.804 93.457 35.109 1.00 41.16 O ATOM 56 N SER A 15 10.004 95.187 36.566 1.00 39.48 N ATOM 57 CA SER A 15 10.410 94.362 37.726 1.00 41.94 C ATOM 58 CB SER A 15 10.828 95.204 38.906 1.00 42.30 C ATOM 59 OG SER A 15 11.282 94.352 39.946 1.00 48.33 O ATOM 60 C SER A 15 9.253 93.439 38.119 1.00 40.81 C ATOM 61 O SER A 15 9.496 92.256 38.350 1.00 43.58 O ATOM 62 N PHE A 16 8.045 93.977 38.231 1.00 41.61 N ATOM 63 CA PHE A 16 6.831 93.205 38.614 1.00 41.96 C ATOM 64 CB PHE A 16 5.611 94.124 38.670 1.00 41.90 C ATOM 65 CG PHE A 16 4.321 93.427 39.014 1.00 42.73 C ATOM 66 CD1 PHE A 16 4.001 93.148 40.333 1.00 46.09 C ATOM 67 CE1 PHE A 16 2.819 92.488 40.645 1.00 48.63 C ATOM 68 CZ PHE A 16 1.934 92.140 39.647 1.00 48.00 C ATOM 69 CD2 PHE A 16 3.420 93.075 38.019 1.00 48.73 C ATOM 70 CE2 PHE A 16 2.238 92.420 38.332 1.00 49.21 C ATOM 71 C PHE A 16 6.643 92.040 37.634 1.00 41.13 C ATOM 72 O PHE A 16 6.413 90.905 38.076 1.00 41.71 O ATOM 73 N CYS A 17 6.732 92.294 36.329 1.00 41.20 N ATOM 74 CA CYS A 17 6.572 91.254 35.274 1.00 39.18 C ATOM 75 CB CYS A 17 6.407 91.862 33.890 1.00 40.58 C ATOM 76 SG CYS A 17 4.960 92.941 33.796 1.00 45.21 S ATOM 77 C CYS A 17 7.758 90.279 35.290 1.00 42.67 C ATOM 78 O CYS A 17 7.523 89.081 35.156 1.00 43.64 O ATOM 79 N ALA A 18 8.985 90.770 35.460 1.00 40.21 N ATOM 80 CA ALA A 18 10.226 89.968 35.316 1.00 43.15 C ATOM 81 CB ALA A 18 11.448 90.839 35.493 1.00 41.06 C ATOM 82 C ALA A 18 10.238 88.831 36.342 1.00 42.55 C ATOM 83 O ALA A 18 10.726 87.733 36.004 1.00 39.61 O ATOM 84 N PHE A 19 9.775 89.104 37.560 1.00 41.79 N ATOM 85 CA PHE A 19 9.868 88.163 38.712 1.00 42.96 C ATOM 86 CB PHE A 19 10.229 88.912 39.991 1.00 43.63 C ATOM 87 CG PHE A 19 11.622 89.481 39.963 1.00 44.00 C ATOM 88 CD1 PHE A 19 12.722 88.643 40.032 1.00 42.86 C ATOM 89 CE1 PHE A 19 14.009 89.159 39.993 1.00 43.95 C ATOM 90 CZ PHE A 19 14.211 90.514 39.878 1.00 42.05 C ATOM 91 CD2 PHE A 19 11.835 90.840 39.818 1.00 43.10 C ATOM 92 CE2 PHE A 19 13.124 91.354 39.777 1.00 44.43 C ATOM 93 C PHE A 19 8.561 87.379 38.850 1.00 40.86 C ATOM 94 O PHE A 19 8.518 86.434 39.664 1.00 43.49 O ATOM 95 N ALA A 20 7.546 87.724 38.062 1.00 43.00 N ATOM 96 CA ALA A 20 6.309 86.926 37.918 1.00 42.89 C ATOM 97 CB ALA A 20 5.303 87.635 37.042 1.00 44.22 C ATOM 98 C ALA A 20 6.664 85.552 37.347 1.00 43.86 C ATOM 99 O ALA A 20 7.581 85.446 36.514 1.00 45.15 O ATOM 100 N VAL A 21 5.924 84.523 37.740 1.00 47.26 N ATOM 101 CA VAL A 21 6.131 83.167 37.160 1.00 50.60 C ATOM 102 CB VAL A 21 5.335 82.087 37.917 1.00 54.27 C ATOM 103 CG1 VAL A 21 6.000 81.752 39.245 1.00 53.43 C ATOM 104 CG2 VAL A 21 3.882 82.476 38.125 1.00 59.91 C ATOM 105 C VAL A 21 5.785 83.241 35.669 1.00 47.58 C ATOM 106 O VAL A 21 6.449 82.564 34.906 1.00 46.48 O ATOM 107 N ASP A 22 4.797 84.060 35.287 1.00 44.85 N ATOM 108 CA ASP A 22 4.383 84.284 33.874 1.00 47.47 C ATOM 109 CB ASP A 22 2.993 83.686 33.650 1.00 51.73 C ATOM 110 CG ASP A 22 2.533 83.706 32.204 1.00 55.34 C ATOM 111 OD1 ASP A 22 3.113 84.477 31.415 1.00 55.27 O ATOM 112 OD2 ASP A 22 1.590 82.948 31.888 1.00 55.90 O ATOM 113 C ASP A 22 4.427 85.788 33.561 1.00 44.40 C ATOM 114 O ASP A 22 3.465 86.502 33.890 1.00 42.06 O ATOM 115 N ALA A 23 5.518 86.267 32.972 1.00 44.58 N ATOM 116 CA ALA A 23 5.753 87.707 32.722 1.00 43.09 C ATOM 117 CB ALA A 23 7.160 87.911 32.224 1.00 44.68 C ATOM 118 C ALA A 23 4.712 88.235 31.725 1.00 39.54 C ATOM 119 O ALA A 23 4.189 89.336 31.951 1.00 41.21 O ATOM 120 N ALA A 24 4.427 87.480 30.665 1.00 41.47 N ATOM 121 CA ALA A 24 3.437 87.853 29.621 1.00 44.84 C ATOM 122 CB ALA A 24 3.325 86.772 28.579 1.00 47.32 C ATOM 123 C ALA A 24 2.082 88.117 30.268 1.00 44.14 C ATOM 124 O ALA A 24 1.471 89.144 29.978 1.00 42.72 O ATOM 125 N LYS A 25 1.633 87.209 31.130 1.00 44.57 N ATOM 126 CA LYS A 25 0.308 87.315 31.778 1.00 43.12 C ATOM 127 CB LYS A 25 -0.055 85.989 32.468 1.00 48.16 C ATOM 128 CG LYS A 25 -1.388 86.018 33.213 1.00 51.54 C ATOM 129 CD LYS A 25 -2.052 84.653 33.338 1.00 58.08 C ATOM 130 CE LYS A 25 -2.866 84.451 34.599 1.00 63.10 C ATOM 131 NZ LYS A 25 -3.598 85.672 35.015 1.00 64.84 N ATOM 132 C LYS A 25 0.317 88.494 32.751 1.00 41.03 C ATOM 133 O LYS A 25 -0.698 89.245 32.808 1.00 44.28 O ATOM 134 N ALA A 26 1.413 88.682 33.496 1.00 40.13 N ATOM 135 CA ALA A 26 1.571 89.842 34.399 1.00 38.90 C ATOM 136 CB ALA A 26 2.915 89.792 35.100 1.00 39.83 C ATOM 137 C ALA A 26 1.362 91.148 33.606 1.00 37.11 C ATOM 138 O ALA A 26 0.572 92.001 34.045 1.00 39.39 O ATOM 139 N TYR A 27 2.032 91.337 32.471 1.00 40.94 N ATOM 140 CA TYR A 27 1.911 92.611 31.707 1.00 39.68 C ATOM 141 CB TYR A 27 3.002 92.723 30.634 1.00 40.60 C ATOM 142 CG TYR A 27 3.045 94.075 29.961 1.00 40.17 C ATOM 143 CD1 TYR A 27 3.134 95.236 30.707 1.00 41.96 C ATOM 144 CE1 TYR A 27 3.124 96.489 30.115 1.00 45.38 C ATOM 145 CZ TYR A 27 3.053 96.606 28.740 1.00 44.20 C ATOM 146 OH TYR A 27 3.033 97.855 28.178 1.00 42.43 O ATOM 147 CE2 TYR A 27 2.939 95.457 27.976 1.00 41.74 C ATOM 148 CD2 TYR A 27 2.940 94.210 28.585 1.00 42.22 C ATOM 149 C TYR A 27 0.490 92.737 31.118 1.00 39.99 C ATOM 150 O TYR A 27 -0.121 93.823 31.172 1.00 42.39 O ATOM 151 N LYS A 28 -0.051 91.665 30.553 1.00 43.56 N ATOM 152 CA LYS A 28 -1.414 91.725 29.945 1.00 46.33 C ATOM 153 CB LYS A 28 -1.777 90.402 29.267 1.00 45.65 C ATOM 154 CG LYS A 28 -0.979 90.089 28.016 1.00 48.62 C ATOM 155 CD LYS A 28 -1.156 88.660 27.555 1.00 54.55 C ATOM 156 CE LYS A 28 -0.311 88.330 26.344 1.00 58.18 C ATOM 157 NZ LYS A 28 -0.345 86.882 26.035 1.00 59.53 N ATOM 158 C LYS A 28 -2.441 92.092 31.023 1.00 43.17 C ATOM 159 O LYS A 28 -3.286 92.979 30.772 1.00 40.67 O ATOM 160 N ASP A 29 -2.346 91.472 32.201 1.00 45.06 N ATOM 161 CA ASP A 29 -3.268 91.751 33.336 1.00 45.31 C ATOM 162 CB ASP A 29 -3.072 90.728 34.461 1.00 46.77 C ATOM 163 CG ASP A 29 -3.629 89.355 34.123 1.00 49.73 C ATOM 164 OD1 ASP A 29 -4.416 89.265 33.166 1.00 55.28 O ATOM 165 OD2 ASP A 29 -3.266 88.385 34.806 1.00 50.51 O ATOM 166 C ASP A 29 -3.074 93.193 33.807 1.00 44.75 C ATOM 167 O ASP A 29 -4.073 93.865 34.138 1.00 43.99 O ATOM 168 N TYR A 30 -1.832 93.667 33.860 1.00 45.75 N ATOM 169 CA TYR A 30 -1.525 95.067 34.248 1.00 41.96 C ATOM 170 CB TYR A 30 -0.014 95.289 34.311 1.00 43.63 C ATOM 171 CG TYR A 30 0.436 96.727 34.318 1.00 44.12 C ATOM 172 CD1 TYR A 30 0.396 97.501 35.471 1.00 44.40 C ATOM 173 CE1 TYR A 30 0.832 98.820 35.470 1.00 48.35 C ATOM 174 CZ TYR A 30 1.314 99.379 34.295 1.00 45.30 C ATOM 175 OH TYR A 30 1.766 100.662 34.257 1.00 54.14 O ATOM 176 CE2 TYR A 30 1.366 98.618 33.141 1.00 44.84 C ATOM 177 CD2 TYR A 30 0.931 97.306 33.158 1.00 45.84 C ATOM 178 C TYR A 30 -2.219 96.010 33.252 1.00 45.13 C ATOM 179 O TYR A 30 -2.927 96.942 33.683 1.00 43.13 O ATOM 180 N LEU A 31 -2.062 95.758 31.954 1.00 41.95 N ATOM 181 CA LEU A 31 -2.704 96.608 30.910 1.00 46.84 C ATOM 182 CB LEU A 31 -2.316 96.109 29.521 1.00 45.89 C ATOM 183 CG LEU A 31 -0.863 96.356 29.126 1.00 45.32 C ATOM 184 CD1 LEU A 31 -0.567 95.680 27.803 1.00 44.28 C ATOM 185 CD2 LEU A 31 -0.542 97.838 29.064 1.00 46.26 C ATOM 186 C LEU A 31 -4.229 96.573 31.070 1.00 46.35 C ATOM 187 O LEU A 31 -4.843 97.652 31.024 1.00 44.18 O ATOM 188 N ALA A 32 -4.806 95.378 31.237 1.00 48.10 N ATOM 189 CA ALA A 32 -6.269 95.196 31.386 1.00 50.83 C ATOM 190 CB ALA A 32 -6.619 93.733 31.473 1.00 52.56 C ATOM 191 C ALA A 32 -6.742 95.984 32.610 1.00 50.38 C ATOM 192 O ALA A 32 -7.862 96.493 32.565 1.00 48.34 O ATOM 193 N SER A 33 -5.887 96.165 33.626 1.00 50.55 N ATOM 194 CA SER A 33 -6.234 96.879 34.886 1.00 48.65 C ATOM 195 CB SER A 33 -5.298 96.477 35.996 1.00 51.42 C ATOM 196 OG SER A 33 -4.136 97.285 35.966 1.00 50.02 O ATOM 197 C SER A 33 -6.221 98.400 34.692 1.00 49.63 C ATOM 198 O SER A 33 -6.570 99.116 35.646 1.00 46.95 O ATOM 199 N GLY A 34 -5.778 98.881 33.529 1.00 50.05 N ATOM 200 CA GLY A 34 -5.665 100.319 33.220 1.00 50.45 C ATOM 201 C GLY A 34 -4.254 100.836 33.423 1.00 50.77 C ATOM 202 O GLY A 34 -4.068 102.046 33.407 1.00 48.42 O ATOM 203 N GLY A 35 -3.271 99.955 33.604 1.00 48.72 N ATOM 204 CA GLY A 35 -1.879 100.393 33.806 1.00 49.65 C ATOM 205 C GLY A 35 -1.352 101.138 32.585 1.00 46.08 C ATOM 206 O GLY A 35 -1.743 100.787 31.467 1.00 46.25 O ATOM 207 N GLN A 36 -0.498 102.134 32.804 1.00 47.02 N ATOM 208 CA GLN A 36 0.235 102.877 31.748 1.00 53.99 C ATOM 209 CB GLN A 36 1.069 103.994 32.376 1.00 63.70 C ATOM 210 CG GLN A 36 0.278 105.267 32.623 1.00 76.56 C ATOM 211 CD GLN A 36 -0.180 105.895 31.329 1.00 83.57 C ATOM 212 OE1 GLN A 36 0.573 105.981 30.360 1.00 85.01 O ATOM 213 NE2 GLN A 36 -1.425 106.341 31.305 1.00 86.80 N ATOM 214 C GLN A 36 1.162 101.924 30.999 1.00 49.59 C ATOM 215 O GLN A 36 2.025 101.285 31.601 1.00 48.36 O ATOM 216 N PRO A 37 1.074 101.831 29.658 1.00 46.39 N ATOM 217 CA PRO A 37 2.046 101.033 28.911 1.00 46.15 C ATOM 218 CB PRO A 37 1.702 101.316 27.438 1.00 46.51 C ATOM 219 CG PRO A 37 0.232 101.705 27.484 1.00 48.01 C ATOM 220 CD PRO A 37 0.084 102.479 28.780 1.00 48.59 C ATOM 221 C PRO A 37 3.504 101.403 29.235 1.00 44.91 C ATOM 222 O PRO A 37 3.819 102.517 29.688 1.00 45.08 O ATOM 223 N ILE A 38 4.379 100.430 29.016 1.00 42.44 N ATOM 224 CA ILE A 38 5.847 100.633 29.048 1.00 43.77 C ATOM 225 CB ILE A 38 6.555 99.292 28.809 1.00 43.39 C ATOM 226 CG1 ILE A 38 6.319 98.314 29.966 1.00 42.72 C ATOM 227 CG2 ILE A 38 8.029 99.525 28.558 1.00 45.30 C ATOM 228 CD1 ILE A 38 6.542 96.879 29.581 1.00 47.02 C ATOM 229 C ILE A 38 6.200 101.679 27.988 1.00 44.25 C ATOM 230 O ILE A 38 5.696 101.558 26.849 1.00 41.85 O ATOM 231 N THR A 39 7.057 102.643 28.340 1.00 45.18 N ATOM 232 CA THR A 39 7.466 103.754 27.449 1.00 45.63 C ATOM 233 CB THR A 39 7.182 105.114 28.101 1.00 46.02 C ATOM 234 OG1 THR A 39 8.104 105.294 29.176 1.00 46.02 O ATOM 235 CG2 THR A 39 5.763 105.227 28.608 1.00 48.86 C ATOM 236 C THR A 39 8.937 103.588 27.067 1.00 45.85 C ATOM 237 O THR A 39 9.544 102.524 27.372 1.00 40.32 O ATOM 238 N ASN A 40 9.470 104.592 26.369 1.00 41.62 N ATOM 239 CA ASN A 40 10.909 104.675 26.029 1.00 44.16 C ATOM 240 CB ASN A 40 11.832 104.584 27.254 1.00 51.55 C ATOM 241 CG ASN A 40 11.645 105.707 28.254 1.00 58.12 C ATOM 242 OD1 ASN A 40 11.726 105.513 29.465 1.00 66.18 O ATOM 243 ND2 ASN A 40 11.424 106.910 27.771 1.00 65.75 N ATOM 244 C ASN A 40 11.236 103.557 25.053 1.00 41.80 C ATOM 245 O ASN A 40 12.383 103.154 25.040 1.00 44.66 O ATOM 246 N CYS A 41 10.274 103.082 24.246 1.00 40.42 N ATOM 247 CA CYS A 41 10.582 102.291 23.029 1.00 41.94 C ATOM 248 CB CYS A 41 9.324 101.679 22.436 1.00 42.75 C ATOM 249 SG CYS A 41 8.457 100.615 23.617 1.00 45.00 S ATOM 250 C CYS A 41 11.299 103.218 22.031 1.00 45.08 C ATOM 251 O CYS A 41 10.991 104.417 22.013 1.00 46.30 O ATOM 252 N VAL A 42 12.254 102.713 21.260 1.00 42.31 N ATOM 253 CA VAL A 42 13.144 103.584 20.436 1.00 44.23 C ATOM 254 CB VAL A 42 14.543 102.965 20.290 1.00 47.16 C ATOM 255 CG1 VAL A 42 15.473 103.858 19.472 1.00 47.30 C ATOM 256 CG2 VAL A 42 15.157 102.654 21.654 1.00 47.23 C ATOM 257 C VAL A 42 12.450 103.842 19.089 1.00 43.33 C ATOM 258 O VAL A 42 12.445 102.945 18.239 1.00 44.42 O ATOM 259 N LYS A 43 11.830 105.012 18.930 1.00 42.42 N ATOM 260 CA LYS A 43 11.110 105.372 17.682 1.00 44.47 C ATOM 261 CB LYS A 43 10.168 106.566 17.852 1.00 48.73 C ATOM 262 CG LYS A 43 9.262 106.761 16.644 1.00 53.48 C ATOM 263 CD LYS A 43 8.134 107.763 16.800 1.00 63.27 C ATOM 264 CE LYS A 43 7.264 107.805 15.556 1.00 68.73 C ATOM 265 NZ LYS A 43 6.259 108.887 15.621 1.00 82.86 N ATOM 266 C LYS A 43 12.147 105.704 16.612 1.00 46.21 C ATOM 267 O LYS A 43 13.123 106.399 16.938 1.00 44.47 O ATOM 268 N MET A 44 11.941 105.232 15.387 1.00 42.73 N ATOM 269 CA MET A 44 12.916 105.417 14.281 1.00 45.10 C ATOM 270 CB MET A 44 13.124 104.106 13.514 1.00 48.49 C ATOM 271 CG MET A 44 13.608 102.964 14.405 1.00 53.48 C ATOM 272 SD MET A 44 15.112 103.358 15.355 1.00 59.80 S ATOM 273 CE MET A 44 16.271 103.358 14.001 1.00 59.57 C ATOM 274 C MET A 44 12.416 106.512 13.329 1.00 43.38 C ATOM 275 O MET A 44 11.215 106.553 13.024 1.00 42.13 O ATOM 276 N LEU A 45 13.336 107.346 12.846 1.00 42.62 N ATOM 277 CA LEU A 45 13.089 108.298 11.734 1.00 42.53 C ATOM 278 CB LEU A 45 14.308 109.232 11.633 1.00 41.03 C ATOM 279 CG LEU A 45 14.211 110.318 10.568 1.00 43.31 C ATOM 280 CD1 LEU A 45 13.000 111.219 10.801 1.00 46.30 C ATOM 281 CD2 LEU A 45 15.495 111.130 10.520 1.00 44.78 C ATOM 282 C LEU A 45 12.870 107.481 10.454 1.00 44.45 C ATOM 283 O LEU A 45 13.727 106.656 10.138 1.00 45.93 O ATOM 284 N CYS A 46 11.737 107.643 9.769 1.00 43.89 N ATOM 285 CA CYS A 46 11.438 106.910 8.507 1.00 46.62 C ATOM 286 CB CYS A 46 10.859 105.532 8.800 1.00 48.76 C ATOM 287 SG CYS A 46 9.298 105.613 9.716 1.00 53.21 S ATOM 288 C CYS A 46 10.472 107.727 7.646 1.00 48.81 C ATOM 289 O CYS A 46 9.921 108.722 8.154 1.00 47.89 O ATOM 290 N THR A 47 10.259 107.302 6.403 1.00 49.85 N ATOM 291 CA THR A 47 9.485 108.051 5.380 1.00 50.60 C ATOM 292 CB THR A 47 10.074 107.809 3.989 1.00 57.57 C ATOM 293 OG1 THR A 47 10.025 106.400 3.763 1.00 53.42 O ATOM 294 CG2 THR A 47 11.489 108.329 3.864 1.00 58.88 C ATOM 295 C THR A 47 8.015 107.638 5.415 1.00 50.32 C ATOM 296 O THR A 47 7.185 108.391 4.863 1.00 51.84 O ATOM 297 N HIS A 48 7.702 106.495 6.033 1.00 44.66 N ATOM 298 CA HIS A 48 6.343 105.889 6.056 1.00 44.98 C ATOM 299 CB HIS A 48 5.342 106.865 6.676 1.00 45.21 C ATOM 300 CG HIS A 48 5.614 107.099 8.119 1.00 47.78 C ATOM 301 ND1 HIS A 48 5.191 106.210 9.094 1.00 49.05 N ATOM 302 CE1 HIS A 48 5.579 106.650 10.271 1.00 48.86 C ATOM 303 NE2 HIS A 48 6.247 107.792 10.098 1.00 52.80 N ATOM 304 CD2 HIS A 48 6.284 108.079 8.761 1.00 51.24 C ATOM 305 C HIS A 48 5.933 105.393 4.662 1.00 46.92 C ATOM 306 O HIS A 48 4.717 105.259 4.417 1.00 50.65 O ATOM 307 N THR A 49 6.914 105.068 3.813 1.00 47.40 N ATOM 308 CA THR A 49 6.717 104.521 2.450 1.00 51.27 C ATOM 309 CB THR A 49 7.268 105.502 1.403 1.00 52.79 C ATOM 310 OG1 THR A 49 8.681 105.550 1.573 1.00 51.75 O ATOM 311 CG2 THR A 49 6.700 106.897 1.534 1.00 53.04 C ATOM 312 C THR A 49 7.365 103.131 2.346 1.00 55.41 C ATOM 313 O THR A 49 7.697 102.722 1.226 1.00 55.56 O ATOM 314 N GLY A 50 7.530 102.410 3.462 1.00 54.44 N ATOM 315 CA GLY A 50 8.148 101.068 3.459 1.00 51.14 C ATOM 316 C GLY A 50 7.147 99.981 3.089 1.00 50.27 C ATOM 317 O GLY A 50 5.982 100.310 2.808 1.00 48.55 O ATOM 318 N THR A 51 7.578 98.720 3.160 1.00 50.48 N ATOM 319 CA THR A 51 6.824 97.505 2.745 1.00 51.25 C ATOM 320 CB THR A 51 7.745 96.274 2.681 1.00 54.90 C ATOM 321 OG1 THR A 51 8.226 96.013 4.002 1.00 55.63 O ATOM 322 CG2 THR A 51 8.930 96.464 1.759 1.00 52.76 C ATOM 323 C THR A 51 5.667 97.260 3.715 1.00 46.93 C ATOM 324 O THR A 51 4.695 96.643 3.300 1.00 47.94 O ATOM 325 N GLY A 52 5.754 97.752 4.956 1.00 45.87 N ATOM 326 CA GLY A 52 4.720 97.517 5.979 1.00 48.24 C ATOM 327 C GLY A 52 4.811 96.120 6.578 1.00 47.43 C ATOM 328 O GLY A 52 3.918 95.740 7.351 1.00 45.01 O ATOM 329 N GLN A 53 5.873 95.373 6.271 1.00 49.26 N ATOM 330 CA GLN A 53 6.153 94.062 6.919 1.00 49.50 C ATOM 331 CB GLN A 53 7.280 93.358 6.173 1.00 51.57 C ATOM 332 CG GLN A 53 6.847 92.858 4.806 1.00 56.51 C ATOM 333 CD GLN A 53 7.473 91.517 4.538 1.00 59.14 C ATOM 334 OE1 GLN A 53 7.126 90.523 5.160 1.00 69.68 O ATOM 335 NE2 GLN A 53 8.441 91.491 3.648 1.00 63.96 N ATOM 336 C GLN A 53 6.478 94.265 8.405 1.00 48.32 C ATOM 337 O GLN A 53 6.938 95.366 8.788 1.00 44.93 O ATOM 338 N ALA A 54 6.252 93.232 9.218 1.00 47.22 N ATOM 339 CA ALA A 54 6.119 93.350 10.681 1.00 47.22 C ATOM 340 CB ALA A 54 5.402 92.154 11.259 1.00 49.52 C ATOM 341 C ALA A 54 7.497 93.548 11.309 1.00 45.85 C ATOM 342 O ALA A 54 7.613 94.436 12.147 1.00 43.31 O ATOM 343 N ILE A 55 8.476 92.726 10.928 1.00 45.16 N ATOM 344 CA ILE A 55 9.835 92.701 11.531 1.00 44.44 C ATOM 345 CB ILE A 55 9.993 91.523 12.512 1.00 46.48 C ATOM 346 CG1 ILE A 55 8.883 91.511 13.568 1.00 48.64 C ATOM 347 CG2 ILE A 55 11.371 91.565 13.155 1.00 45.63 C ATOM 348 CD1 ILE A 55 8.904 90.297 14.494 1.00 50.26 C ATOM 349 C ILE A 55 10.842 92.633 10.382 1.00 50.50 C ATOM 350 O ILE A 55 10.758 91.671 9.609 1.00 50.75 O ATOM 351 N THR A 56 11.743 93.617 10.290 1.00 48.72 N ATOM 352 CA THR A 56 12.554 93.922 9.077 1.00 50.16 C ATOM 353 CB THR A 56 11.846 95.002 8.247 1.00 50.67 C ATOM 354 OG1 THR A 56 11.635 96.144 9.076 1.00 48.52 O ATOM 355 CG2 THR A 56 10.514 94.538 7.701 1.00 49.06 C ATOM 356 C THR A 56 13.978 94.318 9.481 1.00 49.09 C ATOM 357 O THR A 56 14.171 94.720 10.646 1.00 47.80 O ATOM 358 N VAL A 57 14.938 94.189 8.553 1.00 51.73 N ATOM 359 CA VAL A 57 16.378 94.529 8.773 1.00 51.78 C ATOM 360 CB VAL A 57 17.313 93.970 7.678 1.00 59.55 C ATOM 361 CG1 VAL A 57 17.448 92.461 7.773 1.00 61.98 C ATOM 362 CG2 VAL A 57 16.882 94.374 6.276 1.00 62.22 C ATOM 363 C VAL A 57 16.529 96.041 8.898 1.00 45.52 C ATOM 364 O VAL A 57 17.435 96.465 9.615 1.00 45.42 O ATOM 365 N THR A 58 15.699 96.822 8.203 1.00 49.61 N ATOM 366 CA THR A 58 15.667 98.304 8.300 1.00 50.05 C ATOM 367 CB THR A 58 16.294 98.960 7.063 1.00 52.12 C ATOM 368 OG1 THR A 58 15.407 98.711 5.976 1.00 53.61 O ATOM 369 CG2 THR A 58 17.669 98.426 6.728 1.00 54.72 C ATOM 370 C THR A 58 14.214 98.744 8.490 1.00 50.51 C ATOM 371 O THR A 58 13.299 97.985 8.185 1.00 48.05 O ATOM 372 N PRO A 59 13.964 99.965 9.014 1.00 45.31 N ATOM 373 CA PRO A 59 12.602 100.476 9.191 1.00 47.17 C ATOM 374 CB PRO A 59 12.837 101.939 9.602 1.00 43.29 C ATOM 375 CG PRO A 59 14.154 101.866 10.346 1.00 46.53 C ATOM 376 CD PRO A 59 14.976 100.915 9.498 1.00 47.40 C ATOM 377 C PRO A 59 11.774 100.374 7.901 1.00 47.18 C ATOM 378 O PRO A 59 12.221 100.828 6.860 1.00 48.62 O ATOM 379 N GLU A 60 10.586 99.781 7.995 1.00 43.87 N ATOM 380 CA GLU A 60 9.689 99.552 6.840 1.00 43.33 C ATOM 381 CB GLU A 60 9.677 98.072 6.465 1.00 44.79 C ATOM 382 CG GLU A 60 10.958 97.593 5.820 1.00 50.46 C ATOM 383 CD GLU A 60 11.299 98.250 4.492 1.00 54.00 C ATOM 384 OE1 GLU A 60 10.444 98.978 3.954 1.00 53.82 O ATOM 385 OE2 GLU A 60 12.421 98.020 4.000 1.00 56.49 O ATOM 386 C GLU A 60 8.265 100.031 7.138 1.00 42.36 C ATOM 387 O GLU A 60 7.344 99.532 6.484 1.00 44.38 O ATOM 388 N ALA A 61 8.058 100.990 8.036 1.00 41.49 N ATOM 389 CA ALA A 61 6.693 101.506 8.305 1.00 43.48 C ATOM 390 CB ALA A 61 6.729 102.612 9.322 1.00 43.22 C ATOM 391 C ALA A 61 6.026 101.976 7.000 1.00 48.30 C ATOM 392 O ALA A 61 6.670 102.702 6.203 1.00 46.31 O ATOM 393 N ASN A 62 4.771 101.585 6.790 1.00 45.55 N ATOM 394 CA ASN A 62 3.891 102.209 5.767 1.00 46.31 C ATOM 395 CB ASN A 62 2.964 101.177 5.127 1.00 47.05 C ATOM 396 CG ASN A 62 1.956 100.607 6.100 1.00 48.60 C ATOM 397 OD1 ASN A 62 1.628 101.233 7.102 1.00 48.24 O ATOM 398 ND2 ASN A 62 1.447 99.429 5.800 1.00 51.26 N ATOM 399 C ASN A 62 3.171 103.398 6.424 1.00 47.53 C ATOM 400 O ASN A 62 3.544 103.782 7.556 1.00 47.36 O ATOM 401 N MET A 63 2.206 103.999 5.731 1.00 48.35 N ATOM 402 CA MET A 63 1.516 105.226 6.203 1.00 47.92 C ATOM 403 CB MET A 63 0.615 105.798 5.102 1.00 51.70 C ATOM 404 CG MET A 63 1.385 106.608 4.072 1.00 58.65 C ATOM 405 SD MET A 63 2.169 108.103 4.764 1.00 62.06 S ATOM 406 CE MET A 63 3.486 108.368 3.574 1.00 67.05 C ATOM 407 C MET A 63 0.689 104.916 7.460 1.00 46.58 C ATOM 408 O MET A 63 0.380 105.859 8.186 1.00 51.11 O ATOM 409 N ASP A 64 0.377 103.646 7.724 1.00 47.35 N ATOM 410 CA ASP A 64 -0.502 103.221 8.850 1.00 47.88 C ATOM 411 CB ASP A 64 -1.512 102.181 8.356 1.00 51.40 C ATOM 412 CG ASP A 64 -2.387 102.688 7.211 1.00 59.56 C ATOM 413 OD1 ASP A 64 -2.774 103.865 7.241 1.00 57.67 O ATOM 414 OD2 ASP A 64 -2.651 101.902 6.292 1.00 66.96 O ATOM 415 C ASP A 64 0.331 102.648 10.012 1.00 48.50 C ATOM 416 O ASP A 64 -0.287 102.034 10.928 1.00 46.24 O ATOM 417 N GLN A 65 1.660 102.814 9.986 1.00 46.51 N ATOM 418 CA GLN A 65 2.567 102.216 11.006 1.00 46.40 C ATOM 419 CB GLN A 65 3.312 101.012 10.437 1.00 43.21 C ATOM 420 CG GLN A 65 2.404 99.925 9.885 1.00 44.69 C ATOM 421 CD GLN A 65 3.196 98.946 9.057 1.00 45.65 C ATOM 422 OE1 GLN A 65 4.144 99.318 8.371 1.00 45.57 O ATOM 423 NE2 GLN A 65 2.831 97.674 9.132 1.00 46.74 N ATOM 424 C GLN A 65 3.593 103.231 11.514 1.00 48.55 C ATOM 425 O GLN A 65 3.793 104.299 10.883 1.00 43.17 O ATOM 426 N GLU A 66 4.201 102.886 12.648 1.00 43.26 N ATOM 427 CA GLU A 66 5.415 103.528 13.201 1.00 46.29 C ATOM 428 CB GLU A 66 5.147 104.136 14.581 1.00 45.61 C ATOM 429 CG GLU A 66 3.958 105.082 14.661 1.00 46.87 C ATOM 430 CD GLU A 66 4.059 106.322 13.789 1.00 51.11 C ATOM 431 OE1 GLU A 66 5.174 106.632 13.326 1.00 47.31 O ATOM 432 OE2 GLU A 66 3.015 106.971 13.580 1.00 54.96 O ATOM 433 C GLU A 66 6.488 102.434 13.277 1.00 43.77 C ATOM 434 O GLU A 66 6.137 101.272 13.551 1.00 44.11 O ATOM 435 N SER A 67 7.745 102.785 13.047 1.00 41.62 N ATOM 436 CA SER A 67 8.893 101.850 13.124 1.00 40.95 C ATOM 437 CB SER A 67 9.819 101.982 11.941 1.00 42.19 C ATOM 438 OG SER A 67 9.262 101.403 10.776 1.00 46.11 O ATOM 439 C SER A 67 9.639 102.091 14.436 1.00 43.27 C ATOM 440 O SER A 67 9.842 103.271 14.786 1.00 42.74 O ATOM 441 N PHE A 68 10.021 101.012 15.139 1.00 43.28 N ATOM 442 CA PHE A 68 10.768 101.078 16.424 1.00 42.22 C ATOM 443 CB PHE A 68 9.891 100.681 17.611 1.00 42.71 C ATOM 444 CG PHE A 68 8.736 101.603 17.885 1.00 39.69 C ATOM 445 CD1 PHE A 68 7.531 101.430 17.225 1.00 42.64 C ATOM 446 CE1 PHE A 68 6.456 102.264 17.498 1.00 42.56 C ATOM 447 CZ PHE A 68 6.588 103.293 18.407 1.00 46.79 C ATOM 448 CD2 PHE A 68 8.854 102.641 18.796 1.00 40.90 C ATOM 449 CE2 PHE A 68 7.790 103.495 19.044 1.00 44.12 C ATOM 450 C PHE A 68 11.942 100.108 16.397 1.00 39.89 C ATOM 451 O PHE A 68 11.877 99.109 15.671 1.00 42.13 O ATOM 452 N GLY A 69 12.972 100.396 17.188 1.00 42.16 N ATOM 453 CA GLY A 69 14.004 99.403 17.532 1.00 41.69 C ATOM 454 C GLY A 69 13.364 98.175 18.167 1.00 43.16 C ATOM 455 O GLY A 69 12.592 98.348 19.148 1.00 40.17 O ATOM 456 N GLY A 70 13.651 96.989 17.626 1.00 41.90 N ATOM 457 CA GLY A 70 12.982 95.727 18.009 1.00 46.16 C ATOM 458 C GLY A 70 13.132 95.394 19.482 1.00 44.93 C ATOM 459 O GLY A 70 12.100 95.122 20.137 1.00 44.82 O ATOM 460 N ALA A 71 14.360 95.389 20.016 1.00 46.01 N ATOM 461 CA ALA A 71 14.618 94.949 21.408 1.00 44.86 C ATOM 462 CB ALA A 71 16.100 94.915 21.683 1.00 47.35 C ATOM 463 C ALA A 71 13.851 95.852 22.394 1.00 44.73 C ATOM 464 O ALA A 71 13.330 95.324 23.405 1.00 41.78 O ATOM 465 N SER A 72 13.703 97.147 22.091 1.00 40.59 N ATOM 466 CA SER A 72 13.031 98.132 22.984 1.00 42.14 C ATOM 467 CB SER A 72 13.258 99.555 22.502 1.00 43.23 C ATOM 468 OG SER A 72 12.537 99.789 21.305 1.00 40.37 O ATOM 469 C SER A 72 11.536 97.808 23.110 1.00 37.06 C ATOM 470 O SER A 72 10.894 98.311 24.066 1.00 42.93 O ATOM 471 N CYS A 73 10.992 97.038 22.157 1.00 38.69 N ATOM 472 CA CYS A 73 9.556 96.678 22.055 1.00 39.79 C ATOM 473 CB CYS A 73 9.060 96.878 20.632 1.00 45.84 C ATOM 474 SG CYS A 73 9.219 98.599 20.098 1.00 41.97 S ATOM 475 C CYS A 73 9.300 95.228 22.478 1.00 42.59 C ATOM 476 O CYS A 73 8.187 94.733 22.238 1.00 43.03 O ATOM 477 N CYS A 74 10.287 94.567 23.078 1.00 42.71 N ATOM 478 CA CYS A 74 10.190 93.142 23.476 1.00 44.46 C ATOM 479 CB CYS A 74 11.375 92.347 22.946 1.00 48.98 C ATOM 480 SG CYS A 74 11.387 90.653 23.574 1.00 44.35 S ATOM 481 C CYS A 74 10.123 93.062 24.997 1.00 41.92 C ATOM 482 O CYS A 74 11.088 93.498 25.656 1.00 41.03 O ATOM 483 N LEU A 75 9.029 92.531 25.541 1.00 39.49 N ATOM 484 CA LEU A 75 8.873 92.384 27.009 1.00 40.47 C ATOM 485 CB LEU A 75 7.570 91.648 27.328 1.00 42.95 C ATOM 486 CG LEU A 75 7.268 91.505 28.817 1.00 41.62 C ATOM 487 CD1 LEU A 75 6.924 92.851 29.438 1.00 43.00 C ATOM 488 CD2 LEU A 75 6.153 90.500 29.049 1.00 45.95 C ATOM 489 C LEU A 75 10.082 91.642 27.597 1.00 38.54 C ATOM 490 O LEU A 75 10.596 92.079 28.626 1.00 38.42 O ATOM 491 N TYR A 76 10.538 90.580 26.956 1.00 41.00 N ATOM 492 CA TYR A 76 11.593 89.663 27.481 1.00 41.47 C ATOM 493 CB TYR A 76 11.563 88.371 26.664 1.00 44.77 C ATOM 494 CG TYR A 76 10.222 87.693 26.752 1.00 45.42 C ATOM 495 CD1 TYR A 76 9.831 87.076 27.926 1.00 45.84 C ATOM 496 CE1 TYR A 76 8.581 86.498 28.062 1.00 46.82 C ATOM 497 CZ TYR A 76 7.696 86.541 27.001 1.00 48.50 C ATOM 498 OH TYR A 76 6.472 85.983 27.156 1.00 47.16 O ATOM 499 CE2 TYR A 76 8.053 87.178 25.822 1.00 47.04 C ATOM 500 CD2 TYR A 76 9.303 87.764 25.715 1.00 46.40 C ATOM 501 C TYR A 76 12.953 90.378 27.496 1.00 42.62 C ATOM 502 O TYR A 76 13.694 90.259 28.497 1.00 40.68 O ATOM 503 N CYS A 77 13.265 91.133 26.438 1.00 41.45 N ATOM 504 CA CYS A 77 14.487 91.973 26.358 1.00 39.95 C ATOM 505 CB CYS A 77 14.666 92.594 24.980 1.00 41.46 C ATOM 506 SG CYS A 77 15.090 91.391 23.697 1.00 45.42 S ATOM 507 C CYS A 77 14.406 93.062 27.425 1.00 40.28 C ATOM 508 O CYS A 77 15.364 93.200 28.184 1.00 42.63 O ATOM 509 N ARG A 78 13.285 93.786 27.518 1.00 41.59 N ATOM 510 CA ARG A 78 13.151 94.919 28.476 1.00 40.16 C ATOM 511 CB ARG A 78 11.848 95.681 28.222 1.00 40.96 C ATOM 512 CG ARG A 78 11.841 96.467 26.914 1.00 41.09 C ATOM 513 CD ARG A 78 12.803 97.646 26.956 1.00 40.01 C ATOM 514 NE ARG A 78 12.409 98.656 27.930 1.00 38.59 N ATOM 515 CZ ARG A 78 11.573 99.662 27.692 1.00 40.42 C ATOM 516 NH1 ARG A 78 11.004 99.790 26.502 1.00 41.90 N ATOM 517 NH2 ARG A 78 11.287 100.524 28.653 1.00 38.64 N ATOM 518 C ARG A 78 13.214 94.417 29.924 1.00 42.29 C ATOM 519 O ARG A 78 13.734 95.173 30.799 1.00 39.82 O ATOM 520 N CYS A 79 12.679 93.220 30.182 1.00 40.63 N ATOM 521 CA CYS A 79 12.716 92.549 31.511 1.00 42.78 C ATOM 522 CB CYS A 79 11.573 91.546 31.639 1.00 42.60 C ATOM 523 SG CYS A 79 9.968 92.336 31.889 1.00 43.96 S ATOM 524 C CYS A 79 14.055 91.824 31.755 1.00 45.66 C ATOM 525 O CYS A 79 14.237 91.323 32.887 1.00 44.62 O ATOM 526 N HIS A 80 14.941 91.732 30.757 1.00 45.51 N ATOM 527 CA HIS A 80 16.235 90.992 30.817 1.00 52.15 C ATOM 528 CB HIS A 80 17.255 91.681 31.747 1.00 53.14 C ATOM 529 CG HIS A 80 17.357 93.152 31.548 1.00 52.10 C ATOM 530 ND1 HIS A 80 17.675 93.709 30.324 1.00 60.44 N ATOM 531 CE1 HIS A 80 17.670 95.027 30.426 1.00 54.98 C ATOM 532 NE2 HIS A 80 17.384 95.339 31.688 1.00 54.54 N ATOM 533 CD2 HIS A 80 17.178 94.184 32.395 1.00 56.69 C ATOM 534 C HIS A 80 16.004 89.562 31.317 1.00 51.89 C ATOM 535 O HIS A 80 16.738 89.148 32.213 1.00 49.98 O ATOM 536 N ILE A 81 15.014 88.854 30.772 1.00 48.04 N ATOM 537 CA ILE A 81 14.696 87.447 31.150 1.00 49.25 C ATOM 538 CB ILE A 81 13.322 87.325 31.835 1.00 48.37 C ATOM 539 CG1 ILE A 81 12.187 87.860 30.951 1.00 47.15 C ATOM 540 CG2 ILE A 81 13.367 88.006 33.193 1.00 51.25 C ATOM 541 CD1 ILE A 81 10.801 87.609 31.495 1.00 48.07 C ATOM 542 C ILE A 81 14.782 86.597 29.891 1.00 51.19 C ATOM 543 O ILE A 81 14.869 87.173 28.788 1.00 48.48 O ATOM 544 N ASP A 82 14.739 85.281 30.063 1.00 50.74 N ATOM 545 CA ASP A 82 14.749 84.296 28.950 1.00 52.67 C ATOM 546 CB ASP A 82 14.848 82.859 29.473 1.00 54.80 C ATOM 547 CG ASP A 82 16.176 82.527 30.137 1.00 58.89 C ATOM 548 OD1 ASP A 82 17.141 83.299 29.965 1.00 63.95 O ATOM 549 OD2 ASP A 82 16.233 81.495 30.829 1.00 70.33 O ATOM 550 C ASP A 82 13.495 84.480 28.094 1.00 47.47 C ATOM 551 O ASP A 82 12.421 84.805 28.638 1.00 49.28 O ATOM 552 N HIS A 83 13.639 84.274 26.791 1.00 48.32 N ATOM 553 CA HIS A 83 12.530 84.285 25.805 1.00 51.78 C ATOM 554 CB HIS A 83 13.057 84.637 24.413 1.00 48.90 C ATOM 555 CG HIS A 83 13.528 86.048 24.332 1.00 49.36 C ATOM 556 ND1 HIS A 83 14.680 86.470 24.971 1.00 46.23 N ATOM 557 CE1 HIS A 83 14.848 87.764 24.750 1.00 49.30 C ATOM 558 NE2 HIS A 83 13.820 88.194 23.996 1.00 47.22 N ATOM 559 CD2 HIS A 83 12.996 87.137 23.725 1.00 45.28 C ATOM 560 C HIS A 83 11.851 82.927 25.861 1.00 54.38 C ATOM 561 O HIS A 83 12.535 81.918 25.989 1.00 56.74 O ATOM 562 N PRO A 84 10.506 82.866 25.798 1.00 58.41 N ATOM 563 CA PRO A 84 9.778 81.622 26.057 1.00 64.69 C ATOM 564 CB PRO A 84 8.419 82.169 26.510 1.00 64.33 C ATOM 565 CG PRO A 84 8.220 83.371 25.608 1.00 67.08 C ATOM 566 CD PRO A 84 9.602 83.988 25.495 1.00 62.98 C ATOM 567 C PRO A 84 9.653 80.728 24.815 1.00 64.95 C ATOM 568 O PRO A 84 8.582 80.614 24.271 1.00 76.43 O ATOM 569 N ASN A 85 10.764 80.130 24.392 1.00 73.06 N ATOM 570 CA ASN A 85 10.816 79.117 23.305 1.00 79.89 C ATOM 571 CB ASN A 85 10.818 79.775 21.924 1.00 76.16 C ATOM 572 CG ASN A 85 12.055 80.610 21.683 1.00 76.48 C ATOM 573 OD1 ASN A 85 13.146 80.073 21.497 1.00 79.28 O ATOM 574 ND2 ASN A 85 11.894 81.922 21.686 1.00 74.34 N ATOM 575 C ASN A 85 12.044 78.247 23.553 1.00 86.43 C ATOM 576 O ASN A 85 12.910 78.632 24.340 1.00 79.26 O ATOM 577 N PRO A 86 12.174 77.075 22.885 1.00 96.72 N ATOM 578 CA PRO A 86 13.231 76.119 23.222 1.00 95.57 C ATOM 579 CB PRO A 86 13.066 74.994 22.187 1.00 98.83 C ATOM 580 CG PRO A 86 11.636 75.139 21.693 1.00102.30 C ATOM 581 CD PRO A 86 11.354 76.626 21.748 1.00 99.41 C ATOM 582 C PRO A 86 14.622 76.766 23.129 1.00 92.26 C ATOM 583 O PRO A 86 15.380 76.650 24.067 1.00 88.04 O ATOM 584 N LYS A 87 14.884 77.468 22.022 1.00 92.50 N ATOM 585 CA LYS A 87 16.193 78.094 21.688 1.00 89.15 C ATOM 586 CB LYS A 87 16.215 78.465 20.200 1.00 97.68 C ATOM 587 CG LYS A 87 16.406 77.297 19.237 1.00101.50 C ATOM 588 CD LYS A 87 17.763 76.624 19.335 1.00102.83 C ATOM 589 CE LYS A 87 18.918 77.604 19.369 1.00105.80 C ATOM 590 NZ LYS A 87 20.209 76.945 19.060 1.00106.10 N ATOM 591 C LYS A 87 16.456 79.343 22.545 1.00 83.71 C ATOM 592 O LYS A 87 17.629 79.755 22.615 1.00 76.91 O ATOM 593 N GLY A 88 15.420 79.945 23.148 1.00 79.39 N ATOM 594 CA GLY A 88 15.521 81.257 23.820 1.00 74.31 C ATOM 595 C GLY A 88 15.895 82.358 22.833 1.00 70.93 C ATOM 596 O GLY A 88 16.559 83.335 23.238 1.00 66.39 O ATOM 597 N PHE A 89 15.486 82.203 21.573 1.00 66.68 N ATOM 598 CA PHE A 89 15.765 83.142 20.454 1.00 69.11 C ATOM 599 CB PHE A 89 15.772 82.359 19.136 1.00 75.15 C ATOM 600 CG PHE A 89 15.541 83.164 17.883 1.00 80.46 C ATOM 601 CD1 PHE A 89 14.257 83.335 17.381 1.00 84.91 C ATOM 602 CE1 PHE A 89 14.041 84.071 16.224 1.00 85.00 C ATOM 603 CZ PHE A 89 15.106 84.625 15.548 1.00 83.28 C ATOM 604 CD2 PHE A 89 16.605 83.722 17.185 1.00 84.45 C ATOM 605 CE2 PHE A 89 16.387 84.453 16.026 1.00 81.29 C ATOM 606 C PHE A 89 14.728 84.278 20.508 1.00 63.55 C ATOM 607 O PHE A 89 13.540 84.011 20.815 1.00 58.47 O ATOM 608 N CYS A 90 15.166 85.511 20.242 1.00 58.01 N ATOM 609 CA CYS A 90 14.294 86.715 20.157 1.00 55.32 C ATOM 610 CB CYS A 90 14.863 87.895 20.938 1.00 56.48 C ATOM 611 SG CYS A 90 13.767 89.339 20.846 1.00 48.82 S ATOM 612 C CYS A 90 14.085 87.106 18.687 1.00 52.04 C ATOM 613 O CYS A 90 15.070 87.390 17.993 1.00 52.77 O ATOM 614 N ASP A 91 12.830 87.123 18.250 1.00 47.84 N ATOM 615 CA ASP A 91 12.381 87.547 16.895 1.00 56.32 C ATOM 616 CB ASP A 91 10.901 87.189 16.687 1.00 59.28 C ATOM 617 CG ASP A 91 9.933 87.667 17.771 1.00 67.38 C ATOM 618 OD1 ASP A 91 10.349 87.782 18.955 1.00 73.46 O ATOM 619 OD2 ASP A 91 8.752 87.911 17.432 1.00 72.42 O ATOM 620 C ASP A 91 12.666 89.045 16.651 1.00 53.35 C ATOM 621 O ASP A 91 12.734 89.441 15.476 1.00 54.08 O ATOM 622 N LEU A 92 12.842 89.857 17.697 1.00 49.87 N ATOM 623 CA LEU A 92 12.839 91.344 17.586 1.00 47.20 C ATOM 624 CB LEU A 92 11.903 91.903 18.662 1.00 50.15 C ATOM 625 CG LEU A 92 10.418 91.650 18.416 1.00 49.48 C ATOM 626 CD1 LEU A 92 9.602 91.912 19.675 1.00 48.12 C ATOM 627 CD2 LEU A 92 9.909 92.510 17.270 1.00 51.37 C ATOM 628 C LEU A 92 14.253 91.928 17.705 1.00 48.79 C ATOM 629 O LEU A 92 14.548 92.923 16.995 1.00 47.21 O ATOM 630 N LYS A 93 15.105 91.338 18.541 1.00 50.42 N ATOM 631 CA LYS A 93 16.461 91.861 18.852 1.00 51.67 C ATOM 632 CB LYS A 93 17.176 90.891 19.802 1.00 57.29 C ATOM 633 CG LYS A 93 18.396 91.453 20.515 1.00 65.39 C ATOM 634 CD LYS A 93 19.041 90.447 21.456 1.00 72.57 C ATOM 635 CE LYS A 93 20.167 91.045 22.272 1.00 78.26 C ATOM 636 NZ LYS A 93 20.976 89.992 22.934 1.00 84.55 N ATOM 637 C LYS A 93 17.250 92.046 17.549 1.00 47.82 C ATOM 638 O LYS A 93 17.261 91.115 16.723 1.00 52.08 O ATOM 639 N GLY A 94 17.843 93.220 17.357 1.00 47.82 N ATOM 640 CA GLY A 94 18.692 93.539 16.197 1.00 49.54 C ATOM 641 C GLY A 94 17.886 93.918 14.977 1.00 54.66 C ATOM 642 O GLY A 94 18.514 94.249 13.972 1.00 51.57 O ATOM 643 N LYS A 95 16.547 93.898 15.060 1.00 49.31 N ATOM 644 CA LYS A 95 15.651 94.182 13.915 1.00 46.59 C ATOM 645 CB LYS A 95 14.705 93.011 13.648 1.00 49.54 C ATOM 646 CG LYS A 95 15.367 91.687 13.285 1.00 57.44 C ATOM 647 CD LYS A 95 15.893 91.652 11.865 1.00 64.10 C ATOM 648 CE LYS A 95 15.741 90.302 11.192 1.00 69.48 C ATOM 649 NZ LYS A 95 16.282 89.209 12.034 1.00 72.60 N ATOM 650 C LYS A 95 14.855 95.453 14.218 1.00 44.02 C ATOM 651 O LYS A 95 15.083 96.066 15.265 1.00 45.44 O ATOM 652 N TYR A 96 13.998 95.846 13.287 1.00 41.07 N ATOM 653 CA TYR A 96 13.061 96.984 13.424 1.00 44.60 C ATOM 654 CB TYR A 96 13.376 98.068 12.391 1.00 44.49 C ATOM 655 CG TYR A 96 14.786 98.530 12.590 1.00 43.68 C ATOM 656 CD1 TYR A 96 15.074 99.431 13.600 1.00 44.22 C ATOM 657 CE1 TYR A 96 16.376 99.795 13.885 1.00 46.17 C ATOM 658 CZ TYR A 96 17.421 99.211 13.184 1.00 48.69 C ATOM 659 OH TYR A 96 18.701 99.579 13.477 1.00 50.33 O ATOM 660 CE2 TYR A 96 17.156 98.258 12.211 1.00 46.22 C ATOM 661 CD2 TYR A 96 15.842 97.897 11.947 1.00 44.73 C ATOM 662 C TYR A 96 11.664 96.402 13.329 1.00 43.69 C ATOM 663 O TYR A 96 11.427 95.489 12.512 1.00 45.75 O ATOM 664 N VAL A 97 10.769 96.932 14.151 1.00 43.36 N ATOM 665 CA VAL A 97 9.386 96.419 14.230 1.00 40.19 C ATOM 666 CB VAL A 97 9.072 95.828 15.622 1.00 41.27 C ATOM 667 CG1 VAL A 97 9.255 96.831 16.751 1.00 42.07 C ATOM 668 CG2 VAL A 97 7.681 95.233 15.655 1.00 42.97 C ATOM 669 C VAL A 97 8.456 97.550 13.819 1.00 40.93 C ATOM 670 O VAL A 97 8.620 98.692 14.314 1.00 41.35 O ATOM 671 N GLN A 98 7.519 97.200 12.943 1.00 39.49 N ATOM 672 CA GLN A 98 6.436 98.072 12.458 1.00 41.41 C ATOM 673 CB GLN A 98 6.201 97.795 10.974 1.00 41.97 C ATOM 674 CG GLN A 98 7.224 98.482 10.067 1.00 42.95 C ATOM 675 CD GLN A 98 8.644 98.004 10.252 1.00 43.87 C ATOM 676 OE1 GLN A 98 9.567 98.783 10.516 1.00 44.04 O ATOM 677 NE2 GLN A 98 8.836 96.701 10.144 1.00 43.73 N ATOM 678 C GLN A 98 5.215 97.822 13.342 1.00 42.56 C ATOM 679 O GLN A 98 4.780 96.663 13.436 1.00 44.78 O ATOM 680 N ILE A 99 4.679 98.882 13.947 1.00 41.20 N ATOM 681 CA ILE A 99 3.505 98.833 14.863 1.00 43.31 C ATOM 682 CB ILE A 99 3.874 99.381 16.258 1.00 42.37 C ATOM 683 CG1 ILE A 99 5.103 98.693 16.869 1.00 45.17 C ATOM 684 CG2 ILE A 99 2.662 99.334 17.183 1.00 44.77 C ATOM 685 CD1 ILE A 99 4.935 97.232 17.194 1.00 46.08 C ATOM 686 C ILE A 99 2.398 99.671 14.238 1.00 46.20 C ATOM 687 O ILE A 99 2.622 100.842 13.951 1.00 42.26 O ATOM 688 N PRO A 100 1.163 99.150 14.078 1.00 47.50 N ATOM 689 CA PRO A 100 0.060 99.966 13.571 1.00 48.94 C ATOM 690 CB PRO A 100 -1.185 99.087 13.787 1.00 48.46 C ATOM 691 CG PRO A 100 -0.636 97.673 13.792 1.00 50.30 C ATOM 692 CD PRO A 100 0.745 97.779 14.413 1.00 48.63 C ATOM 693 C PRO A 100 -0.009 101.247 14.409 1.00 49.23 C ATOM 694 O PRO A 100 0.176 101.153 15.611 1.00 44.14 O ATOM 695 N ATHR A 101 -0.265 102.402 13.789 0.56 47.68 N ATOM 696 N BTHR A 101 -0.259 102.393 13.762 0.44 47.28 N ATOM 697 CA ATHR A 101 -0.266 103.713 14.493 0.56 50.68 C ATOM 698 CA BTHR A 101 -0.343 103.733 14.408 0.44 48.94 C ATOM 699 CB ATHR A 101 -0.488 104.901 13.548 0.56 50.13 C ATOM 700 CB BTHR A 101 -0.834 104.835 13.459 0.44 48.38 C ATOM 701 OG1ATHR A 101 0.513 104.848 12.534 0.56 53.78 O ATOM 702 OG1BTHR A 101 -2.013 104.380 12.794 0.44 45.43 O ATOM 703 CG2ATHR A 101 -0.395 106.233 14.257 0.56 48.82 C ATOM 704 CG2BTHR A 101 0.215 105.241 12.450 0.44 49.68 C ATOM 705 C ATHR A 101 -1.305 103.684 15.619 0.56 47.53 C ATOM 706 C BTHR A 101 -1.293 103.666 15.602 0.44 46.99 C ATOM 707 O ATHR A 101 -1.056 104.322 16.645 0.56 47.79 O ATOM 708 O BTHR A 101 -0.971 104.259 16.639 0.44 46.57 O ATOM 709 N THR A 102 -2.411 102.959 15.446 1.00 47.29 N ATOM 710 CA THR A 102 -3.477 102.877 16.471 1.00 52.62 C ATOM 711 CB THR A 102 -4.753 102.243 15.903 1.00 56.87 C ATOM 712 OG1 THR A 102 -4.451 100.910 15.499 1.00 59.19 O ATOM 713 CG2 THR A 102 -5.320 103.026 14.738 1.00 61.41 C ATOM 714 C THR A 102 -2.985 102.131 17.721 1.00 50.62 C ATOM 715 O THR A 102 -3.674 102.257 18.745 1.00 49.72 O ATOM 716 N CYS A 103 -1.868 101.391 17.658 1.00 45.53 N ATOM 717 CA CYS A 103 -1.349 100.562 18.793 1.00 46.64 C ATOM 718 CB CYS A 103 -1.247 99.105 18.369 1.00 45.89 C ATOM 719 SG CYS A 103 -2.861 98.367 17.986 1.00 50.70 S ATOM 720 C CYS A 103 0.017 101.056 19.287 1.00 45.23 C ATOM 721 O CYS A 103 0.589 100.418 20.190 1.00 44.31 O ATOM 722 N ALA A 104 0.533 102.142 18.705 1.00 43.61 N ATOM 723 CA ALA A 104 1.942 102.561 18.834 1.00 44.43 C ATOM 724 CB ALA A 104 2.328 103.466 17.679 1.00 44.97 C ATOM 725 C ALA A 104 2.180 103.215 20.198 1.00 45.13 C ATOM 726 O ALA A 104 3.347 103.396 20.553 1.00 43.89 O ATOM 727 N ASN A 105 1.119 103.497 20.959 1.00 43.69 N ATOM 728 CA ASN A 105 1.214 103.928 22.378 1.00 45.48 C ATOM 729 CB ASN A 105 -0.129 104.431 22.910 1.00 44.60 C ATOM 730 CG ASN A 105 -1.170 103.333 22.931 1.00 53.83 C ATOM 731 OD1 ASN A 105 -1.379 102.654 21.929 1.00 56.49 O ATOM 732 ND2 ASN A 105 -1.792 103.113 24.079 1.00 60.68 N ATOM 733 C ASN A 105 1.760 102.763 23.228 1.00 46.08 C ATOM 734 O ASN A 105 2.273 103.035 24.299 1.00 43.05 O ATOM 735 N ASP A 106 1.661 101.510 22.766 1.00 42.29 N ATOM 736 CA ASP A 106 2.081 100.316 23.560 1.00 42.91 C ATOM 737 CB ASP A 106 0.880 99.722 24.303 1.00 42.90 C ATOM 738 CG ASP A 106 1.215 98.571 25.244 1.00 45.27 C ATOM 739 OD1 ASP A 106 2.414 98.441 25.648 1.00 42.34 O ATOM 740 OD2 ASP A 106 0.273 97.797 25.560 1.00 47.87 O ATOM 741 C ASP A 106 2.729 99.277 22.652 1.00 41.58 C ATOM 742 O ASP A 106 2.184 98.200 22.437 1.00 43.56 O ATOM 743 N PRO A 107 3.918 99.549 22.076 1.00 40.34 N ATOM 744 CA PRO A 107 4.581 98.568 21.224 1.00 39.92 C ATOM 745 CB PRO A 107 5.900 99.266 20.868 1.00 40.32 C ATOM 746 CG PRO A 107 5.604 100.733 21.021 1.00 40.49 C ATOM 747 CD PRO A 107 4.701 100.791 22.225 1.00 41.07 C ATOM 748 C PRO A 107 4.890 97.226 21.921 1.00 40.13 C ATOM 749 O PRO A 107 4.822 96.197 21.277 1.00 38.69 O ATOM 750 N VAL A 108 5.274 97.252 23.197 1.00 37.99 N ATOM 751 CA VAL A 108 5.633 96.011 23.956 1.00 38.76 C ATOM 752 CB VAL A 108 6.181 96.323 25.361 1.00 39.04 C ATOM 753 CG1 VAL A 108 6.407 95.049 26.171 1.00 42.28 C ATOM 754 CG2 VAL A 108 7.459 97.147 25.299 1.00 40.27 C ATOM 755 C VAL A 108 4.386 95.116 24.028 1.00 39.82 C ATOM 756 O VAL A 108 4.480 93.928 23.690 1.00 40.62 O ATOM 757 N GLY A 109 3.253 95.681 24.444 1.00 41.40 N ATOM 758 CA GLY A 109 1.970 94.950 24.496 1.00 44.62 C ATOM 759 C GLY A 109 1.563 94.457 23.120 1.00 43.55 C ATOM 760 O GLY A 109 1.074 93.322 23.009 1.00 41.26 O ATOM 761 N PHE A 110 1.815 95.251 22.078 1.00 44.24 N ATOM 762 CA PHE A 110 1.420 94.886 20.696 1.00 42.72 C ATOM 763 CB PHE A 110 1.628 96.013 19.680 1.00 41.47 C ATOM 764 CG PHE A 110 1.128 95.612 18.321 1.00 39.75 C ATOM 765 CD1 PHE A 110 1.953 94.931 17.441 1.00 42.62 C ATOM 766 CE1 PHE A 110 1.480 94.525 16.203 1.00 45.76 C ATOM 767 CZ PHE A 110 0.172 94.765 15.847 1.00 42.23 C ATOM 768 CD2 PHE A 110 -0.198 95.817 17.967 1.00 42.39 C ATOM 769 CE2 PHE A 110 -0.671 95.401 16.732 1.00 42.63 C ATOM 770 C PHE A 110 2.211 93.659 20.248 1.00 42.40 C ATOM 771 O PHE A 110 1.609 92.714 19.718 1.00 45.84 O ATOM 772 N THR A 111 3.527 93.675 20.403 1.00 41.98 N ATOM 773 CA THR A 111 4.372 92.535 19.955 1.00 43.18 C ATOM 774 CB THR A 111 5.868 92.839 19.969 1.00 42.55 C ATOM 775 OG1 THR A 111 6.258 93.071 21.322 1.00 41.82 O ATOM 776 CG2 THR A 111 6.219 94.014 19.082 1.00 45.77 C ATOM 777 C THR A 111 4.043 91.323 20.830 1.00 44.34 C ATOM 778 O THR A 111 3.927 90.231 20.284 1.00 43.18 O ATOM 779 N LEU A 112 3.855 91.522 22.132 1.00 47.13 N ATOM 780 CA LEU A 112 3.525 90.399 23.051 1.00 46.34 C ATOM 781 CB LEU A 112 3.338 90.939 24.470 1.00 45.65 C ATOM 782 CG LEU A 112 3.200 89.872 25.550 1.00 47.35 C ATOM 783 CD1 LEU A 112 4.453 89.013 25.627 1.00 47.01 C ATOM 784 CD2 LEU A 112 2.876 90.503 26.887 1.00 49.31 C ATOM 785 C LEU A 112 2.258 89.703 22.529 1.00 50.87 C ATOM 786 O LEU A 112 2.276 88.483 22.378 1.00 48.19 O ATOM 787 N LYS A 113 1.219 90.460 22.181 1.00 50.69 N ATOM 788 CA LYS A 113 -0.132 89.888 21.942 1.00 50.26 C ATOM 789 CB LYS A 113 -1.209 90.940 22.205 1.00 49.61 C ATOM 790 CG LYS A 113 -1.333 91.374 23.650 1.00 47.21 C ATOM 791 CD LYS A 113 -2.236 92.546 23.809 1.00 47.65 C ATOM 792 CE LYS A 113 -2.496 92.870 25.258 1.00 47.58 C ATOM 793 NZ LYS A 113 -3.136 94.194 25.408 1.00 50.35 N ATOM 794 C LYS A 113 -0.274 89.360 20.513 1.00 53.26 C ATOM 795 O LYS A 113 -1.224 88.624 20.265 1.00 50.38 O ATOM 796 N ASN A 114 0.602 89.726 19.584 1.00 49.93 N ATOM 797 CA ASN A 114 0.281 89.550 18.145 1.00 51.69 C ATOM 798 CB ASN A 114 0.199 90.902 17.435 1.00 47.94 C ATOM 799 CG ASN A 114 -1.066 91.633 17.816 1.00 48.76 C ATOM 800 OD1 ASN A 114 -1.068 92.532 18.660 1.00 52.00 O ATOM 801 ND2 ASN A 114 -2.166 91.221 17.224 1.00 49.71 N ATOM 802 C ASN A 114 1.260 88.561 17.521 1.00 48.76 C ATOM 803 O ASN A 114 2.292 88.256 18.141 1.00 50.62 O ATOM 804 N THR A 115 0.907 88.075 16.336 1.00 52.07 N ATOM 805 CA THR A 115 1.668 87.066 15.566 1.00 50.45 C ATOM 806 CB THR A 115 0.933 85.721 15.599 1.00 55.39 C ATOM 807 OG1 THR A 115 0.791 85.393 16.983 1.00 54.51 O ATOM 808 CG2 THR A 115 1.675 84.630 14.858 1.00 59.92 C ATOM 809 C THR A 115 1.873 87.557 14.132 1.00 47.87 C ATOM 810 O THR A 115 0.928 88.131 13.546 1.00 49.99 O ATOM 811 N VAL A 116 3.056 87.306 13.584 1.00 51.69 N ATOM 812 CA VAL A 116 3.407 87.642 12.175 1.00 58.24 C ATOM 813 CB VAL A 116 4.929 87.837 12.034 1.00 57.53 C ATOM 814 CG1 VAL A 116 5.313 88.228 10.612 1.00 56.22 C ATOM 815 CG2 VAL A 116 5.461 88.860 13.037 1.00 57.39 C ATOM 816 C VAL A 116 2.887 86.512 11.269 1.00 60.40 C ATOM 817 O VAL A 116 3.225 85.348 11.541 1.00 59.17 O ATOM 818 N CYS A 117 2.114 86.839 10.228 1.00 63.67 N ATOM 819 CA CYS A 117 1.676 85.892 9.159 1.00 64.78 C ATOM 820 CB CYS A 117 0.704 86.572 8.200 1.00 65.76 C ATOM 821 SG CYS A 117 0.329 85.643 6.686 1.00 63.67 S ATOM 822 C CYS A 117 2.913 85.368 8.418 1.00 70.14 C ATOM 823 O CYS A 117 3.698 86.195 7.925 1.00 66.40 O ATOM 824 N THR A 118 3.095 84.044 8.363 1.00 76.46 N ATOM 825 CA THR A 118 4.240 83.372 7.684 1.00 76.03 C ATOM 826 CB THR A 118 4.361 81.897 8.088 1.00 80.12 C ATOM 827 OG1 THR A 118 3.040 81.388 8.274 1.00 82.15 O ATOM 828 CG2 THR A 118 5.172 81.697 9.350 1.00 80.98 C ATOM 829 C THR A 118 4.109 83.504 6.162 1.00 73.84 C ATOM 830 O THR A 118 5.125 83.293 5.477 1.00 73.69 O ATOM 831 N VAL A 119 2.923 83.856 5.653 1.00 78.93 N ATOM 832 CA VAL A 119 2.688 84.067 4.193 1.00 78.99 C ATOM 833 CB VAL A 119 1.208 83.884 3.801 1.00 82.24 C ATOM 834 CG1 VAL A 119 1.016 83.971 2.293 1.00 80.08 C ATOM 835 CG2 VAL A 119 0.644 82.572 4.330 1.00 84.11 C ATOM 836 C VAL A 119 3.215 85.453 3.803 1.00 79.05 C ATOM 837 O VAL A 119 4.260 85.512 3.132 1.00 79.03 O ATOM 838 N CYS A 120 2.526 86.527 4.203 1.00 74.33 N ATOM 839 CA CYS A 120 2.807 87.906 3.724 1.00 66.39 C ATOM 840 CB CYS A 120 1.530 88.730 3.640 1.00 66.34 C ATOM 841 SG CYS A 120 0.719 88.951 5.238 1.00 66.97 S ATOM 842 C CYS A 120 3.852 88.588 4.619 1.00 62.45 C ATOM 843 O CYS A 120 4.435 89.567 4.159 1.00 59.43 O ATOM 844 N GLY A 121 4.096 88.081 5.833 1.00 60.41 N ATOM 845 CA GLY A 121 5.079 88.650 6.774 1.00 55.47 C ATOM 846 C GLY A 121 4.547 89.887 7.485 1.00 50.05 C ATOM 847 O GLY A 121 5.350 90.613 8.089 1.00 51.51 O ATOM 848 N MET A 122 3.237 90.123 7.444 1.00 50.65 N ATOM 849 CA MET A 122 2.594 91.257 8.155 1.00 56.91 C ATOM 850 CB MET A 122 1.665 92.011 7.203 1.00 62.70 C ATOM 851 CG MET A 122 2.420 92.562 6.001 1.00 65.93 C ATOM 852 SD MET A 122 1.497 93.836 5.134 1.00 76.68 S ATOM 853 CE MET A 122 0.591 92.858 3.937 1.00 81.92 C ATOM 854 C MET A 122 1.837 90.731 9.379 1.00 54.29 C ATOM 855 O MET A 122 1.589 89.516 9.449 1.00 53.37 O ATOM 856 N TRP A 123 1.525 91.616 10.327 1.00 51.60 N ATOM 857 CA TRP A 123 0.842 91.263 11.596 1.00 51.37 C ATOM 858 CB TRP A 123 0.787 92.459 12.553 1.00 49.66 C ATOM 859 CG TRP A 123 2.108 92.849 13.146 1.00 46.41 C ATOM 860 CD1 TRP A 123 2.829 93.979 12.878 1.00 45.28 C ATOM 861 NE1 TRP A 123 3.971 94.003 13.637 1.00 44.72 N ATOM 862 CE2 TRP A 123 4.025 92.877 14.409 1.00 46.63 C ATOM 863 CD2 TRP A 123 2.862 92.119 14.131 1.00 47.56 C ATOM 864 CE3 TRP A 123 2.667 90.916 14.818 1.00 49.17 C ATOM 865 CZ3 TRP A 123 3.620 90.506 15.725 1.00 50.62 C ATOM 866 CH2 TRP A 123 4.762 91.272 15.977 1.00 52.03 C ATOM 867 CZ2 TRP A 123 4.991 92.458 15.320 1.00 49.06 C ATOM 868 C TRP A 123 -0.558 90.715 11.297 1.00 54.25 C ATOM 869 O TRP A 123 -1.359 91.425 10.659 1.00 52.03 O ATOM 870 N LYS A 124 -0.854 89.511 11.785 1.00 55.81 N ATOM 871 CA LYS A 124 -2.206 88.906 11.675 1.00 58.74 C ATOM 872 CB LYS A 124 -2.212 87.504 12.286 1.00 62.22 C ATOM 873 CG LYS A 124 -1.614 86.446 11.370 1.00 69.36 C ATOM 874 CD LYS A 124 -1.024 85.260 12.097 1.00 78.48 C ATOM 875 CE LYS A 124 -2.027 84.545 12.979 1.00 84.55 C ATOM 876 NZ LYS A 124 -1.571 83.177 13.328 1.00 89.17 N ATOM 877 C LYS A 124 -3.215 89.841 12.340 1.00 57.66 C ATOM 878 O LYS A 124 -2.932 90.311 13.456 1.00 57.68 O ATOM 879 N GLY A 125 -4.313 90.142 11.640 1.00 55.94 N ATOM 880 CA GLY A 125 -5.430 90.958 12.153 1.00 57.50 C ATOM 881 C GLY A 125 -5.212 92.441 11.920 1.00 59.70 C ATOM 882 O GLY A 125 -6.105 93.235 12.274 1.00 62.13 O ATOM 883 N TYR A 126 -4.068 92.820 11.348 1.00 58.42 N ATOM 884 CA TYR A 126 -3.712 94.239 11.097 1.00 60.00 C ATOM 885 CB TYR A 126 -2.679 94.716 12.125 1.00 52.67 C ATOM 886 CG TYR A 126 -3.233 94.782 13.523 1.00 51.96 C ATOM 887 CD1 TYR A 126 -3.909 95.902 13.970 1.00 51.31 C ATOM 888 CE1 TYR A 126 -4.454 95.961 15.241 1.00 52.92 C ATOM 889 CZ TYR A 126 -4.329 94.878 16.092 1.00 50.43 C ATOM 890 OH TYR A 126 -4.848 94.943 17.350 1.00 52.87 O ATOM 891 CE2 TYR A 126 -3.659 93.747 15.666 1.00 52.31 C ATOM 892 CD2 TYR A 126 -3.128 93.701 14.385 1.00 54.17 C ATOM 893 C TYR A 126 -3.297 94.362 9.632 1.00 61.66 C ATOM 894 O TYR A 126 -4.199 94.386 8.790 1.00 65.74 O ATOM 895 N GLY A 127 -1.994 94.416 9.354 1.00 60.52 N ATOM 896 CA GLY A 127 -1.461 94.531 7.986 1.00 67.18 C ATOM 897 C GLY A 127 -1.852 93.344 7.120 1.00 65.03 C ATOM 898 O GLY A 127 -2.110 93.568 5.927 1.00 68.77 O ATOM 899 N CYS A 128 -1.884 92.126 7.677 1.00 62.98 N ATOM 900 CA CYS A 128 -2.127 90.869 6.911 1.00 71.71 C ATOM 901 CB CYS A 128 -2.145 89.616 7.779 1.00 69.11 C ATOM 902 SG CYS A 128 -2.454 88.105 6.821 1.00 65.67 S ATOM 903 C CYS A 128 -3.471 90.966 6.187 1.00 77.35 C ATOM 904 O CYS A 128 -4.483 91.198 6.872 1.00 79.08 O ATOM 905 N SER A 129 -3.456 90.811 4.858 1.00 86.66 N ATOM 906 CA SER A 129 -4.651 90.836 3.973 1.00 90.98 C ATOM 907 CB SER A 129 -4.562 91.963 2.963 1.00 91.32 C ATOM 908 OG SER A 129 -4.423 93.223 3.602 1.00 92.65 O ATOM 909 C SER A 129 -4.801 89.479 3.274 1.00 89.91 C ATOM 910 O SER A 129 -5.277 89.470 2.127 1.00 96.21 O ATOM 911 N CYS A 130 -4.410 88.384 3.937 1.00 84.89 N ATOM 912 CA CYS A 130 -4.485 86.994 3.398 1.00 88.40 C ATOM 913 CB CYS A 130 -3.512 86.056 4.106 1.00 82.32 C ATOM 914 SG CYS A 130 -1.791 86.251 3.570 1.00 81.38 S ATOM 915 C CYS A 130 -5.914 86.452 3.536 1.00 84.20 C ATOM 916 O CYS A 130 -6.610 86.778 4.494 1.00 88.73 O TER 917 CYS A 130 HETATM 918 ZN ZN A 201 13.515 89.983 22.998 1.00 45.57 ZN HETATM 919 ZN ZN A 202 -0.804 87.248 5.715 1.00 71.44 ZN HETATM 920 N1 7WA A 203 1.914 107.170 10.471 1.00 55.75 N HETATM 921 C1 7WA A 203 2.498 108.304 9.978 1.00 53.85 C HETATM 922 C2 7WA A 203 2.369 108.623 8.632 1.00 53.40 C HETATM 923 C3 7WA A 203 2.965 109.788 8.109 1.00 59.29 C HETATM 924 C4 7WA A 203 3.701 110.654 8.893 1.00 55.70 C HETATM 925 C5 7WA A 203 3.834 110.330 10.234 1.00 55.81 C HETATM 926 N2 7WA A 203 4.488 110.956 11.268 1.00 57.07 N HETATM 927 C6 7WA A 203 4.281 110.214 12.367 1.00 53.53 C HETATM 928 N3 7WA A 203 3.553 109.142 12.151 1.00 54.08 N HETATM 929 C7 7WA A 203 3.244 109.192 10.796 1.00 53.91 C HETATM 930 C1 GOL A 206 -0.413 87.484 39.902 1.00 75.80 C HETATM 931 O1 GOL A 206 -0.289 87.264 41.313 1.00 65.13 O HETATM 932 C2 GOL A 206 0.342 88.714 39.407 1.00 74.06 C HETATM 933 O2 GOL A 206 1.623 88.345 38.886 1.00 68.79 O HETATM 934 C3 GOL A 206 -0.416 89.538 38.367 1.00 70.94 C HETATM 935 O3 GOL A 206 -0.645 88.847 37.134 1.00 76.81 O HETATM 936 S DMS A 207 17.645 90.076 36.166 0.33 92.27 S HETATM 937 O DMS A 207 16.209 90.151 35.704 0.33 90.19 O HETATM 938 C1 DMS A 207 18.186 91.759 36.362 0.33 89.37 C HETATM 939 C2 DMS A 207 17.585 89.637 37.889 0.33 89.47 C HETATM 940 CL CL C 1 13.415 103.800 31.412 1.00 51.29 CL HETATM 941 CL CL C 2 0.418 95.952 10.590 1.00 56.79 CL HETATM 942 O HOH S 1 15.879 98.637 20.297 1.00 41.08 O HETATM 943 O HOH S 2 9.687 88.748 21.670 1.00 50.71 O HETATM 944 O HOH S 3 6.919 91.689 23.762 1.00 44.48 O HETATM 945 O HOH S 4 4.788 99.469 25.208 1.00 39.45 O HETATM 946 O HOH S 5 2.337 97.936 3.252 1.00 51.01 O HETATM 947 O HOH S 6 -1.676 89.271 15.458 1.00 47.88 O HETATM 948 O HOH S 7 13.699 92.747 6.095 1.00 49.90 O HETATM 949 O HOH S 8 14.069 97.738 30.169 1.00 41.90 O HETATM 950 O HOH S 9 16.061 106.917 13.479 1.00 50.86 O HETATM 951 O HOH S 10 2.720 94.284 9.538 1.00 46.01 O HETATM 952 O HOH S 11 -4.070 93.392 28.175 1.00 49.31 O HETATM 953 O HOH S 12 17.083 95.781 18.751 1.00 44.16 O HETATM 954 O HOH S 13 6.884 84.995 41.206 1.00 42.11 O HETATM 955 O HOH S 14 -4.098 96.832 25.927 1.00 54.15 O HETATM 956 O HOH S 15 5.100 86.032 15.227 1.00 49.51 O HETATM 957 O HOH S 16 16.341 84.069 25.890 1.00 55.16 O HETATM 958 O HOH S 17 -3.851 100.047 30.064 1.00 44.59 O HETATM 959 O HOH S 18 5.911 84.979 29.566 1.00 48.94 O HETATM 960 O HOH S 19 -3.111 100.548 27.559 1.00 52.68 O HETATM 961 O HOH S 20 5.190 102.874 32.228 1.00 55.69 O HETATM 962 O HOH S 21 15.193 95.979 25.429 1.00 49.91 O HETATM 963 O HOH S 22 -3.285 94.097 19.603 1.00 50.27 O HETATM 964 O HOH S 23 -5.575 95.845 27.922 1.00 57.50 O HETATM 965 O HOH S 24 8.659 105.630 13.396 1.00 50.09 O HETATM 966 O HOH S 25 9.298 105.498 33.824 1.00 52.39 O HETATM 967 O HOH S 26 7.255 103.902 23.706 1.00 53.54 O HETATM 968 O HOH S 27 17.303 97.120 16.131 1.00 50.43 O HETATM 969 O HOH S 28 11.151 102.706 5.175 1.00 52.52 O HETATM 970 O HOH S 29 9.101 103.968 6.550 1.00 50.32 O HETATM 971 O HOH S 30 -2.216 98.980 25.775 1.00 49.51 O HETATM 972 O HOH S 31 10.440 94.519 3.869 1.00 54.69 O HETATM 973 O HOH S 32 12.283 105.271 5.771 1.00 50.87 O HETATM 974 O HOH S 33 -0.771 92.081 36.484 1.00 50.03 O HETATM 975 O HOH S 34 9.231 94.033 41.762 1.00 53.45 O HETATM 976 O HOH S 35 9.386 85.895 34.513 1.00 52.79 O HETATM 977 O HOH S 36 4.331 101.872 1.615 1.00 53.43 O HETATM 978 O HOH S 37 3.119 103.807 2.571 1.00 60.77 O HETATM 979 O HOH S 38 1.069 103.047 2.891 1.00 59.21 O HETATM 980 O HOH S 39 7.856 90.504 9.083 1.00 50.38 O HETATM 981 O HOH S 40 7.391 89.629 22.231 1.00 60.90 O HETATM 982 O HOH S 41 5.367 87.429 21.524 1.00 69.60 O HETATM 983 O HOH S 42 15.747 98.978 25.458 1.00 46.79 O HETATM 984 O HOH S 43 -1.489 86.525 18.871 1.00 60.64 O HETATM 985 O HOH S 44 4.572 88.346 19.078 1.00 56.38 O HETATM 986 O HOH S 45 -1.121 98.191 9.689 1.00 55.91 O HETATM 987 O HOH S 46 6.861 89.101 18.770 1.00 64.71 O HETATM 988 O HOH S 47 -2.274 99.794 22.146 1.00 54.15 O HETATM 989 O HOH S 48 -2.124 96.218 21.407 1.00 46.15 O HETATM 990 O HOH S 49 -0.717 98.163 21.613 1.00 55.45 O HETATM 991 O HOH S 50 -1.195 95.824 24.195 1.00 52.60 O HETATM 992 O HOH S 51 4.932 103.333 24.993 1.00 52.86 O HETATM 993 O HOH S 52 -3.171 101.477 12.416 1.00 64.15 O HETATM 994 O HOH S 53 10.872 83.802 30.345 1.00 54.26 O HETATM 995 O HOH S 54 16.597 88.884 27.635 1.00 52.72 O HETATM 996 O HOH S 55 -6.215 97.125 18.229 1.00 66.91 O HETATM 997 O HOH S 56 -0.585 85.461 28.513 1.00 58.94 O HETATM 998 O HOH S 57 14.404 96.350 5.325 1.00 58.13 O HETATM 999 O HOH S 58 9.896 90.559 6.987 1.00 60.49 O HETATM 1000 O HOH S 59 17.152 98.997 22.936 1.00 62.85 O HETATM 1001 O HOH S 60 19.039 101.455 15.237 1.00 49.24 O HETATM 1002 O HOH S 61 15.853 105.447 11.341 1.00 62.45 O HETATM 1003 O HOH S 62 2.445 104.738 29.104 1.00 55.06 O HETATM 1004 O HOH S 63 12.714 88.086 13.293 1.00 59.70 O HETATM 1005 O HOH S 64 -1.268 104.702 26.273 1.00 57.27 O HETATM 1006 O HOH S 65 2.400 100.025 1.377 1.00 77.65 O HETATM 1007 O HOH S 66 7.726 96.274 41.017 1.00 55.67 O HETATM 1008 O HOH S 67 9.825 108.867 11.558 1.00 58.07 O HETATM 1009 O HOH S 68 -3.516 98.560 10.752 1.00 66.33 O HETATM 1010 O HOH S 69 -2.558 85.574 29.609 1.00 64.22 O HETATM 1011 O HOH S 70 17.259 100.207 17.654 1.00 66.27 O HETATM 1012 O HOH S 71 5.062 106.518 25.032 1.00 58.08 O HETATM 1013 O HOH S 72 15.308 84.477 32.981 1.00 60.70 O HETATM 1014 O HOH S 73 7.901 84.499 32.660 1.00 58.81 O HETATM 1015 O HOH S 75 13.223 103.654 34.788 1.00 58.67 O HETATM 1016 O HOH S 76 16.253 88.573 16.204 1.00 55.30 O HETATM 1017 O HOH S 77 6.477 110.718 5.473 1.00 60.98 O HETATM 1018 O HOH S 78 19.361 95.312 20.231 1.00 62.31 O HETATM 1019 O HOH S 79 -5.093 92.600 21.151 1.00 63.33 O HETATM 1020 O HOH S 80 -0.975 98.319 7.139 1.00 58.65 O HETATM 1021 O HOH S 81 -5.639 93.677 24.101 1.00 63.76 O HETATM 1022 O HOH S 82 3.220 83.384 28.989 1.00 79.14 O HETATM 1023 O HOH S 83 9.878 103.093 37.989 1.00 44.35 O HETATM 1024 O HOH S 84 5.044 106.708 17.415 1.00 54.60 O HETATM 1025 O HOH S 85 0.073 103.259 35.763 1.00 50.29 O HETATM 1026 O HOH S 89 9.781 95.637 43.907 1.00 58.04 O HETATM 1027 O HOH S 91 11.071 104.063 35.686 1.00 61.10 O END