=============================== Model properties ============================== Number of: all atoms : 1584 H or D atoms : 0 chains : 2 a.a. residues : 151 nucleotides : 0 water : 186 other (ligands): 4 Ligands: SO4:2,HEM:1,OXY:1 ============================= Geometry restraints ============================= ----------Bond lengths---------- atoms ideal model delta sigma slack residual deviation A 151 TYR CA A 151 ATYR CB 1.53 1.60 -0.07 1.00e-02 5.13e+01 7.2*sigma A 154 HEM C1A A 154 HEM C2A 1.37 1.47 -0.09 1.47e-02 4.01e+01 6.3*sigma A 139 ARG CB A 139 ARG CG 1.52 1.46 0.06 1.00e-02 3.91e+01 6.3*sigma A 154 HEM C3C A 154 HEM C4C 1.39 1.45 -0.06 1.11e-02 2.89e+01 5.4*sigma A 154 HEM C1B A 154 HEM C2B 1.38 1.47 -0.09 1.75e-02 2.89e+01 5.4*sigma A 89 LEU CB A 89 LEU CG 1.53 1.48 0.05 1.00e-02 2.68e+01 5.2*sigma A 18 GLU C A 18 GLU O 1.24 1.30 -0.07 1.29e-02 2.55e+01 5.1*sigma A 154 HEM C3B A 154 HEM C4B 1.39 1.44 -0.06 1.11e-02 2.46e+01 5.0*sigma A 155 SO4 O1 A 155 SO4 S 1.44 1.51 -0.07 1.56e-02 2.15e+01 4.6*sigma A 154 HEM C3D A 154 HEM C4D 1.37 1.44 -0.07 1.47e-02 2.06e+01 4.5*sigma A 45 ARG CB A 45 ARG CG 1.52 1.48 0.04 1.00e-02 1.99e+01 4.5*sigma A 41 AGLU CB A 41 AGLU CG 1.53 1.48 0.04 1.00e-02 1.91e+01 4.4*sigma A 109 BGLU CB A 109 BGLU CG 1.53 1.48 0.04 1.00e-02 1.84e+01 4.3*sigma A 1 VAL N A 1 VAL CA 1.50 1.45 0.04 1.00e-02 1.76e+01 4.2*sigma A 26 GLN C A 26 GLN O 1.24 1.28 -0.05 1.15e-02 1.71e+01 4.1*sigma A 52 GLU CB A 52 GLU CG 1.53 1.48 0.04 1.00e-02 1.69e+01 4.1*sigma Min. delta: 0.000 (Z= 0.000) Max. delta: 0.254 (Z= 7.160) Mean delta: 0.019 (Z= 1.324) ----------Bond angles---------- atoms ideal model delta sigma residual deviation A 126 AASP CB A 126 AASP CG A 126 AASP OD1 117.98 129.74 -11.76 1.50e+00 6.14e+01 7.8*sigma A 151 BTYR CE1 A 151 BTYR CZ A 151 BTYR CE2 119.60 130.04 -10.44 1.50e+00 4.84e+01 7.0*sigma A 128 BGLN CG A 128 BGLN CD A 128 BGLN OE1 121.49 111.05 10.44 1.50e+00 4.84e+01 7.0*sigma A 41 GLU CA A 41 AGLU CB A 41 AGLU CG 113.29 123.56 -10.27 1.61e+00 4.07e+01 6.4*sigma A 26 GLN C A 26 GLN CA A 26 BGLN CB 110.88 120.83 -9.95 1.57e+00 4.02e+01 6.3*sigma A 87 LYS C A 88 PRO N A 88 PRO CD 124.00 133.42 -9.42 1.50e+00 3.94e+01 6.3*sigma A 18 GLU CA A 18 GLU CB A 18 GLU CG 113.29 103.47 9.82 1.61e+00 3.72e+01 6.1*sigma A 60 ASP CA A 60 ASP CB A 60 ASP CG 115.44 106.47 8.97 1.50e+00 3.58e+01 6.0*sigma A 85 GLU CA A 85 GLU CB A 85 GLU CG 113.29 122.76 -9.46 1.61e+00 3.45e+01 5.9*sigma A 19 ALA O A 19 ALA C A 20 ASP N 122.46 115.08 7.38 1.38e+00 2.86e+01 5.4*sigma A 8 GLN CA A 8 BGLN CB A 8 BGLN CG 114.00 106.18 7.81 1.50e+00 2.71e+01 5.2*sigma A 132 ASN CA A 132 ASN CB A 132 ASN CG 112.19 104.52 7.67 1.50e+00 2.62e+01 5.1*sigma A 151 TYR O A 151 TYR C A 151 TYR OXT 125.56 117.92 7.64 1.50e+00 2.59e+01 5.1*sigma A 151 BTYR CD1 A 151 BTYR CE1 A 151 BTYR CZ 119.79 112.59 7.20 1.50e+00 2.31e+01 4.8*sigma A 119 HIS C A 120 PRO N A 120 PRO CD 124.00 131.00 -6.99 1.50e+00 2.17e+01 4.7*sigma A 101 ILE N A 101 ILE CA A 101 ILE C 110.62 115.92 -5.30 1.14e+00 2.16e+01 4.6*sigma A 156 SO4 O2 A 156 SO4 S A 156 SO4 O4 109.47 116.43 -6.96 1.50e+00 2.15e+01 4.6*sigma A 31 AARG CD A 31 AARG NE A 31 AARG CZ 124.61 114.16 10.45 2.32e+00 2.03e+01 4.5*sigma A 14 TRP CZ2 A 14 TRP CH2 A 14 TRP CZ3 121.57 128.27 -6.70 1.50e+00 1.99e+01 4.5*sigma A 8 AGLN OE1 A 8 AGLN CD A 8 AGLN NE2 122.44 116.03 6.41 1.50e+00 1.83e+01 4.3*sigma A 26 GLN C A 27 ASP N A 27 ASP CA 120.28 125.96 -5.68 1.34e+00 1.80e+01 4.2*sigma A 47 LYS C A 47 LYS CA A 47 ALYS CB 110.17 118.79 -8.62 2.04e+00 1.78e+01 4.2*sigma A 27 ASP N A 27 ASP CA A 27 ASP C 111.28 106.74 4.54 1.09e+00 1.73e+01 4.2*sigma A 44 ASP CB A 44 ASP CG A 44 ASP OD1 117.98 124.23 -6.24 1.50e+00 1.73e+01 4.2*sigma A 26 GLN CA A 26 GLN C A 27 ASP N 117.07 121.79 -4.72 1.14e+00 1.72e+01 4.1*sigma A 87 LYS C A 88 PRO N A 88 PRO CA 119.19 114.83 4.36 1.06e+00 1.69e+01 4.1*sigma A 151 BTYR CD2 A 151 BTYR CE2 A 151 BTYR CZ 119.79 113.67 6.12 1.50e+00 1.67e+01 4.1*sigma A 83 GLU O A 83 GLU C A 84 ALA N 122.07 126.26 -4.19 1.03e+00 1.66e+01 4.1*sigma A 126 AASP CB A 126 AASP CG A 126 AASP OD2 117.98 111.91 6.07 1.50e+00 1.64e+01 4.0*sigma A 23 GLY C A 24 HIS N A 24 HIS CA 120.28 114.87 5.41 1.34e+00 1.63e+01 4.0*sigma A 50 LYS O A 50 LYS C A 51 THR N 122.27 126.94 -4.67 1.16e+00 1.62e+01 4.0*sigma Min. delta: 0.001 (Z= 0.001) Max. delta: 11.758 (Z= 7.839) Mean delta: 2.356 (Z= 1.386) ----------Dihedral angles---------- atoms ideal model delta sigma residual deviation A 154 HEM C2B A 154 HEM C3B A 154 HEM CAB A 154 HEM CBB 180.00 -35.92 35.92 5.00e+00 6.61e+01 7.2*sigma A 100 PRO CB A 100 PRO N A 100 PRO CA A 100 PRO CD -60.00 -0.22 -59.78 1.00e+01 2.13e+01 6.0*sigma A 96 ALYS CG A 96 ALYS CD A 96 ALYS CE A 96 ALYS NZ 180.00 -120.41 -59.59 1.00e+01 2.13e+01 6.0*sigma A 120 PRO CB A 120 PRO N A 120 PRO CA A 120 PRO CD -60.00 -0.75 -59.25 1.00e+01 2.13e+01 5.9*sigma A 88 PRO CB A 88 PRO N A 88 PRO CA A 88 PRO CD -60.00 2.32 57.68 1.00e+01 2.13e+01 5.8*sigma A 87 LYS CG A 87 LYS CD A 87 LYS CE A 87 LYS NZ 180.00 117.59 -57.59 1.00e+01 2.12e+01 5.8*sigma A 78 LYS CG A 78 LYS CD A 78 LYS CE A 78 LYS NZ 180.00 -117.36 57.36 1.00e+01 2.12e+01 5.7*sigma A 56 LYS CA A 56 BLYS CB A 56 BLYS CG A 56 BLYS CD 180.00 -115.16 55.16 1.00e+01 2.10e+01 5.5*sigma A 37 PRO CB A 37 PRO N A 37 PRO CA A 37 PRO CD -60.00 -5.83 -54.17 1.00e+01 2.08e+01 5.4*sigma A 56 BLYS CB A 56 BLYS CG A 56 BLYS CD A 56 BLYS CE 180.00 -7.73 -52.27 1.00e+01 2.05e+01 5.2*sigma A 34 LYS CG A 34 LYS CD A 34 LYS CE A 34 LYS NZ 180.00 105.67 -45.67 1.00e+01 1.85e+01 4.6*sigma A 37 PRO CA A 37 PRO N A 37 PRO CD A 37 PRO CG 180.00 16.63 43.37 1.00e+01 1.75e+01 4.3*sigma A 100 PRO CA A 100 PRO N A 100 PRO CD A 100 PRO CG 180.00 18.14 41.86 1.00e+01 1.69e+01 4.2*sigma A 98 LYS CG A 98 LYS CD A 98 LYS CE A 98 LYS NZ 180.00 18.21 41.79 1.00e+01 1.68e+01 4.2*sigma A 88 PRO CA A 88 PRO N A 88 PRO CD A 88 PRO CG 180.00 -18.64 -41.36 1.00e+01 1.66e+01 4.1*sigma A 100 PRO N A 100 PRO CA A 100 PRO CB A 100 PRO CG -60.00 -19.24 -40.76 1.00e+01 1.64e+01 4.1*sigma A 96 LYS CA A 96 BLYS CB A 96 BLYS CG A 96 BLYS CD 180.00 100.68 -40.68 1.00e+01 1.63e+01 4.1*sigma Min. delta: 0.008 (Z= 0.002) Max. delta: 59.775 (Z= 7.183) Mean delta: 15.841 (Z= 1.649) ----------Chiral volumes---------- All restrained atoms within 4.0 sigma of ideal values. Min. delta: 0.000 Max. delta: 0.434 Mean delta: 0.129 ----------Planar groups---------- atoms rms_deltas delta_max residual deviation A 154 HEM ND A 154 HEM C1D A 154 HEM C2D A 154 HEM C3D A 154 HEM C4D A 154 HEM CAD A 154 HEM CHA A 154 HEM CHD A 154 HEM CMD 0.053 0.093 62.41 4.6*sigma Min. delta: 0.000 Max. delta: 0.053 Mean delta: 0.011 ============================ Molprobity validation ============================ Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.019 0.254 1429 Z= 1.324 Angle : 2.356 11.758 1938 Z= 1.386 Chirality : 0.129 0.434 211 Planarity : 0.011 0.053 236 Dihedral : 15.841 59.775 691 Min Nonbonded Distance : 1.790 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 4.03 % Allowed : 4.03 % Favored : 91.95 % Cbeta Deviations : 1.81 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.57 (0.68), residues: 149 helix: 1.15 (0.45), residues: 117 sheet: None (None), residues: 0 loop : 1.04 (1.30), residues: 32 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.007 ARG A 139 TYR 0.032 0.014 TYR A 103 PHE 0.033 0.012 PHE A 33 TRP 0.040 0.012 TRP A 14 HIS 0.014 0.005 HIS A 119 Details of bonding type rmsd covalent geometry : bond 0.01770 ( 1428) covalent geometry : angle 2.35647 ( 1938) Misc. bond : bond 0.25371 ( 1) ----------Asn/Gln/His flips---------- A 91 BGLN =================================== Summary =================================== Ramachandran outliers = 0.00 % favored = 98.66 % Rotamer outliers = 4.03 % C-beta deviations = 3 Clashscore = 7.91 RMS(bonds) = 0.0189 RMS(angles) = 2.36 MolProbity score = 1.89