=============================== Model properties ============================== Number of: all atoms : 1260 H or D atoms : 0 chains : 2 a.a. residues : 153 nucleotides : 0 water : 0 other (ligands): 2 Ligands: OH:1,HEM:1 ============================= Geometry restraints ============================= ----------Bond lengths---------- atoms ideal model delta sigma slack residual deviation A 132 ASN CG A 132 ASN OD1 1.24 1.48 -0.24 1.00e-02 5.78e+02 24.0*sigma A 14 TRP NE1 A 14 TRP CE2 1.37 1.21 0.16 1.00e-02 2.48e+02 15.8*sigma A 132 ASN CG A 132 ASN ND2 1.32 1.17 0.15 1.00e-02 2.26e+02 15.0*sigma A 155 HEM CAC A 155 HEM CBC 1.31 1.58 -0.27 2.00e-02 1.85e+02 13.6*sigma A 152 GLN CB A 152 GLN CG 1.52 1.39 0.13 1.00e-02 1.75e+02 13.2*sigma A 105 GLU C A 105 GLU O 1.24 1.37 -0.14 1.16e-02 1.42e+02 11.9*sigma A 37 PRO N A 37 PRO CD 1.47 1.36 0.12 1.00e-02 1.33e+02 11.6*sigma A 103 TYR CE1 A 103 TYR CZ 1.38 1.50 -0.11 1.00e-02 1.29e+02 11.4*sigma A 122 ASP CG A 122 ASP OD1 1.25 1.43 -0.18 1.61e-02 1.24e+02 11.1*sigma A 14 TRP CD1 A 14 TRP NE1 1.37 1.48 -0.11 1.00e-02 1.16e+02 10.7*sigma A 99 ILE CA A 99 ILE C 1.53 1.45 0.08 7.70e-03 1.13e+02 10.7*sigma A 126 ASP CB A 126 ASP CG 1.52 1.42 0.10 1.00e-02 1.09e+02 10.4*sigma A 26 GLN CB A 26 GLN CG 1.52 1.42 0.10 1.00e-02 1.08e+02 10.4*sigma A 14 TRP CE2 A 14 TRP CZ2 1.39 1.50 -0.10 1.00e-02 1.07e+02 10.4*sigma A 131 MET C A 131 MET O 1.24 1.35 -0.11 1.18e-02 9.25e+01 9.6*sigma A 155 HEM C2A A 155 HEM CAA 1.50 1.41 0.09 1.00e-02 9.00e+01 9.5*sigma A 20 ASP CA A 20 ASP C 1.53 1.64 -0.11 1.15e-02 8.95e+01 9.5*sigma A 103 TYR CE2 A 103 TYR CZ 1.38 1.29 0.09 1.00e-02 8.95e+01 9.5*sigma A 8 GLN CB A 8 GLN CG 1.52 1.43 0.09 1.00e-02 8.69e+01 9.3*sigma A 4 GLU CD A 4 GLU OE2 1.25 1.10 0.15 1.61e-02 8.56e+01 9.3*sigma A 1 VAL N A 1 VAL CA 1.50 1.40 0.09 1.00e-02 8.36e+01 9.1*sigma A 106 PHE CG A 106 PHE CD2 1.39 1.28 0.11 1.16e-02 8.27e+01 9.1*sigma A 4 GLU CG A 4 GLU CD 1.52 1.64 -0.12 1.35e-02 8.18e+01 9.0*sigma A 150 GLY C A 150 GLY O 1.24 1.36 -0.12 1.33e-02 8.18e+01 9.0*sigma A 101 ILE N A 101 ILE CA 1.46 1.57 -0.11 1.25e-02 7.67e+01 8.8*sigma A 34 LYS C A 34 LYS O 1.24 1.34 -0.10 1.16e-02 7.63e+01 8.7*sigma A 46 PHE C A 46 PHE O 1.24 1.35 -0.11 1.31e-02 7.48e+01 8.6*sigma A 155 HEM CAA A 155 HEM CBA 1.53 1.61 -0.09 1.00e-02 7.47e+01 8.6*sigma A 86 LEU CB A 86 LEU CG 1.53 1.45 0.09 1.00e-02 7.45e+01 8.6*sigma A 51 THR CB A 51 THR CG2 1.52 1.43 0.09 1.00e-02 7.43e+01 8.6*sigma A 26 GLN C A 26 GLN O 1.24 1.33 -0.10 1.16e-02 7.18e+01 8.5*sigma A 152 GLN CD A 152 GLN NE2 1.32 1.24 0.08 1.00e-02 7.06e+01 8.4*sigma A 55 MET SD A 55 MET CE 1.80 1.71 0.08 1.00e-02 6.95e+01 8.3*sigma A 126 ASP N A 126 ASP CA 1.46 1.56 -0.10 1.20e-02 6.91e+01 8.3*sigma A 100 PRO C A 101 ILE N 1.33 1.22 0.11 1.36e-02 6.69e+01 8.2*sigma A 99 ILE C A 99 ILE O 1.24 1.35 -0.11 1.30e-02 6.68e+01 8.2*sigma A 81 HIS CG A 81 HIS ND1 1.38 1.46 -0.08 1.00e-02 6.63e+01 8.1*sigma A 130 ALA N A 130 ALA CA 1.46 1.55 -0.09 1.16e-02 6.54e+01 8.1*sigma A 123 PHE C A 124 GLY N 1.33 1.24 0.09 1.13e-02 6.49e+01 8.1*sigma A 46 PHE C A 47 LYS N 1.33 1.23 0.10 1.27e-02 6.40e+01 8.0*sigma A 129 GLY CA A 129 GLY C 1.52 1.60 -0.09 1.08e-02 6.34e+01 8.0*sigma A 6 GLU C A 7 TRP N 1.33 1.44 -0.10 1.27e-02 6.31e+01 7.9*sigma A 43 PHE CD1 A 43 PHE CE1 1.39 1.49 -0.10 1.31e-02 6.30e+01 7.9*sigma A 128 GLN CB A 128 GLN CG 1.52 1.45 0.08 1.00e-02 6.29e+01 7.9*sigma A 152 GLN CD A 152 GLN OE1 1.24 1.32 -0.08 1.00e-02 6.29e+01 7.9*sigma A 105 GLU CG A 105 GLU CD 1.52 1.62 -0.11 1.35e-02 6.26e+01 7.9*sigma A 155 HEM NB A 155 HEM C4B 1.39 1.50 -0.11 1.42e-02 6.22e+01 7.9*sigma A 39 THR CB A 39 THR OG1 1.42 1.35 0.08 1.00e-02 6.18e+01 7.9*sigma A 105 GLU CD A 105 GLU OE2 1.25 1.12 0.13 1.61e-02 6.17e+01 7.9*sigma A 7 TRP CB A 7 TRP CG 1.51 1.58 -0.08 1.00e-02 6.13e+01 7.8*sigma A 93 HIS CG A 93 HIS ND1 1.38 1.46 -0.08 1.00e-02 6.09e+01 7.8*sigma A 38 GLU CA A 38 GLU C 1.52 1.42 0.10 1.27e-02 6.07e+01 7.8*sigma A 14 TRP CD2 A 14 TRP CE2 1.41 1.33 0.08 1.00e-02 6.06e+01 7.8*sigma A 139 ARG NE A 139 ARG CZ 1.33 1.45 -0.12 1.53e-02 6.02e+01 7.8*sigma A 59 GLU CB A 59 GLU CG 1.53 1.60 -0.08 1.00e-02 5.95e+01 7.7*sigma A 40 LEU N A 40 LEU CA 1.46 1.56 -0.10 1.26e-02 5.94e+01 7.7*sigma A 114 VAL CB A 114 VAL CG1 1.52 1.62 -0.10 1.31e-02 5.92e+01 7.7*sigma A 106 PHE CD2 A 106 PHE CE2 1.39 1.49 -0.10 1.31e-02 5.90e+01 7.7*sigma A 7 TRP CD1 A 7 TRP NE1 1.37 1.45 -0.08 1.00e-02 5.88e+01 7.7*sigma A 139 ARG CB A 139 ARG CG 1.52 1.45 0.08 1.00e-02 5.82e+01 7.6*sigma A 35 SER CB A 35 SER OG 1.42 1.50 -0.08 1.08e-02 5.81e+01 7.6*sigma A 91 GLN CA A 91 GLN C 1.52 1.62 -0.09 1.24e-02 5.80e+01 7.6*sigma A 155 HEM C2A A 155 HEM C3A 1.36 1.47 -0.11 1.49e-02 5.66e+01 7.5*sigma A 98 LYS CG A 98 LYS CD 1.52 1.62 -0.09 1.22e-02 5.63e+01 7.5*sigma A 55 MET CG A 55 MET SD 1.80 1.73 0.07 1.00e-02 5.60e+01 7.5*sigma A 89 LEU C A 90 ALA N 1.33 1.24 0.09 1.25e-02 5.60e+01 7.5*sigma A 155 HEM C3B A 155 HEM C4B 1.39 1.47 -0.08 1.11e-02 5.42e+01 7.4*sigma A 56 LYS C A 57 ALA N 1.33 1.24 0.09 1.27e-02 5.41e+01 7.4*sigma A 37 PRO C A 38 GLU N 1.33 1.24 0.09 1.27e-02 5.41e+01 7.4*sigma A 155 HEM CBA A 155 HEM CGA 1.53 1.45 0.07 1.00e-02 5.39e+01 7.3*sigma A 27 ASP CG A 27 ASP OD1 1.25 1.13 0.12 1.61e-02 5.34e+01 7.3*sigma A 107 ILE CB A 107 ILE CG2 1.53 1.62 -0.09 1.19e-02 5.29e+01 7.3*sigma A 45 ARG CD A 45 ARG NE 1.47 1.54 -0.07 1.00e-02 5.25e+01 7.2*sigma A 2 LEU CA A 2 LEU C 1.52 1.62 -0.09 1.28e-02 5.25e+01 7.2*sigma A 26 GLN CA A 26 GLN C 1.52 1.43 0.09 1.28e-02 5.25e+01 7.2*sigma A 3 SER CA A 3 SER C 1.52 1.61 -0.09 1.23e-02 5.24e+01 7.2*sigma A 132 ASN CA A 132 ASN C 1.52 1.62 -0.09 1.27e-02 5.23e+01 7.2*sigma A 41 GLU CG A 41 GLU CD 1.52 1.62 -0.10 1.35e-02 5.22e+01 7.2*sigma A 114 VAL C A 114 VAL O 1.24 1.32 -0.08 1.14e-02 5.21e+01 7.2*sigma A 38 GLU C A 38 GLU O 1.24 1.32 -0.08 1.15e-02 5.16e+01 7.2*sigma A 38 GLU CA A 38 GLU CB 1.53 1.64 -0.11 1.55e-02 5.14e+01 7.2*sigma A 146 TYR CE2 A 146 TYR CZ 1.38 1.31 0.07 1.00e-02 5.11e+01 7.2*sigma A 21 VAL C A 21 VAL O 1.24 1.16 0.08 1.12e-02 4.98e+01 7.1*sigma A 52 GLU CD A 52 GLU OE1 1.25 1.14 0.11 1.61e-02 4.95e+01 7.0*sigma A 139 ARG CA A 139 ARG CB 1.53 1.64 -0.11 1.57e-02 4.94e+01 7.0*sigma A 155 HEM C4A A 155 HEM NA 1.35 1.49 -0.14 2.00e-02 4.90e+01 7.0*sigma A 111 ILE N A 111 ILE CA 1.46 1.54 -0.08 1.14e-02 4.89e+01 7.0*sigma A 141 ASP N A 141 ASP CA 1.46 1.54 -0.08 1.21e-02 4.78e+01 6.9*sigma A 24 HIS CB A 24 HIS CG 1.49 1.59 -0.10 1.46e-02 4.76e+01 6.9*sigma A 116 HIS CA A 116 HIS C 1.52 1.62 -0.09 1.34e-02 4.75e+01 6.9*sigma A 134 ALA CA A 134 ALA CB 1.53 1.64 -0.11 1.59e-02 4.73e+01 6.9*sigma A 57 ALA C A 57 ALA O 1.24 1.32 -0.08 1.15e-02 4.69e+01 6.9*sigma A 88 PRO N A 88 PRO CD 1.47 1.40 0.07 1.00e-02 4.68e+01 6.8*sigma A 52 GLU CA A 52 GLU C 1.52 1.44 0.09 1.29e-02 4.68e+01 6.8*sigma A 128 GLN CD A 128 GLN OE1 1.24 1.30 -0.07 1.00e-02 4.60e+01 6.8*sigma A 16 LYS C A 16 LYS O 1.24 1.32 -0.08 1.16e-02 4.60e+01 6.8*sigma A 82 HIS CG A 82 HIS ND1 1.38 1.45 -0.07 1.00e-02 4.58e+01 6.8*sigma A 146 TYR CG A 146 TYR CD1 1.39 1.31 0.08 1.16e-02 4.58e+01 6.8*sigma A 18 GLU CG A 18 GLU CD 1.52 1.61 -0.09 1.35e-02 4.58e+01 6.8*sigma A 143 ALA N A 143 ALA CA 1.46 1.54 -0.08 1.19e-02 4.54e+01 6.7*sigma A 93 HIS C A 93 HIS O 1.24 1.32 -0.08 1.17e-02 4.51e+01 6.7*sigma A 43 PHE CB A 43 PHE CG 1.52 1.46 0.07 1.00e-02 4.49e+01 6.7*sigma A 38 GLU CB A 38 GLU CG 1.53 1.46 0.07 1.00e-02 4.43e+01 6.7*sigma A 112 ILE CA A 112 ILE CB 1.54 1.63 -0.09 1.39e-02 4.29e+01 6.6*sigma A 84 ALA C A 84 ALA O 1.24 1.32 -0.08 1.21e-02 4.27e+01 6.5*sigma A 38 GLU CG A 38 GLU CD 1.52 1.61 -0.09 1.35e-02 4.27e+01 6.5*sigma A 75 ILE CA A 75 ILE CB 1.54 1.62 -0.08 1.17e-02 4.22e+01 6.5*sigma A 122 ASP CG A 122 ASP OD2 1.25 1.14 0.10 1.61e-02 4.21e+01 6.5*sigma A 20 ASP CG A 20 ASP OD1 1.25 1.14 0.10 1.61e-02 4.21e+01 6.5*sigma A 74 ALA CA A 74 ALA C 1.52 1.61 -0.09 1.32e-02 4.20e+01 6.5*sigma A 105 GLU CA A 105 GLU CB 1.53 1.63 -0.10 1.57e-02 4.13e+01 6.4*sigma A 34 LYS CG A 34 LYS CD 1.52 1.45 0.08 1.22e-02 4.12e+01 6.4*sigma A 3 SER CB A 3 SER OG 1.42 1.49 -0.07 1.08e-02 4.08e+01 6.4*sigma A 15 ALA C A 15 ALA O 1.24 1.32 -0.08 1.26e-02 4.03e+01 6.3*sigma A 24 HIS C A 25 GLY N 1.33 1.41 -0.08 1.27e-02 4.01e+01 6.3*sigma A 33 PHE CE2 A 33 PHE CZ 1.38 1.28 0.10 1.51e-02 3.99e+01 6.3*sigma A 102 LYS C A 102 LYS O 1.24 1.32 -0.08 1.25e-02 3.98e+01 6.3*sigma A 1 VAL CB A 1 VAL CG2 1.52 1.61 -0.08 1.31e-02 3.94e+01 6.3*sigma A 139 ARG CZ A 139 ARG NH2 1.32 1.24 0.08 1.34e-02 3.94e+01 6.3*sigma A 146 TYR CE1 A 146 TYR CZ 1.38 1.45 -0.06 1.00e-02 3.93e+01 6.3*sigma A 51 THR CB A 51 THR OG1 1.42 1.49 -0.06 1.00e-02 3.92e+01 6.3*sigma A 92 SER C A 93 HIS N 1.33 1.25 0.08 1.31e-02 3.91e+01 6.3*sigma A 14 TRP CB A 14 TRP CG 1.51 1.57 -0.06 1.00e-02 3.90e+01 6.2*sigma A 60 ASP CG A 60 ASP OD2 1.25 1.15 0.10 1.61e-02 3.86e+01 6.2*sigma A 152 GLN C A 153 GLY N 1.34 1.27 0.07 1.10e-02 3.84e+01 6.2*sigma A 78 LYS CA A 78 LYS C 1.52 1.44 0.09 1.41e-02 3.84e+01 6.2*sigma A 9 LEU C A 9 LEU O 1.24 1.31 -0.07 1.15e-02 3.83e+01 6.2*sigma A 54 GLU N A 54 GLU CA 1.46 1.53 -0.07 1.17e-02 3.83e+01 6.2*sigma A 92 SER C A 92 SER O 1.24 1.31 -0.07 1.16e-02 3.83e+01 6.2*sigma A 42 LYS C A 42 LYS O 1.24 1.32 -0.08 1.29e-02 3.82e+01 6.2*sigma A 133 LYS CA A 133 LYS C 1.52 1.45 0.08 1.28e-02 3.79e+01 6.2*sigma A 144 ALA CA A 144 ALA C 1.52 1.45 0.08 1.28e-02 3.79e+01 6.2*sigma A 101 ILE C A 102 LYS N 1.34 1.25 0.08 1.34e-02 3.76e+01 6.1*sigma A 103 TYR CB A 103 TYR CG 1.52 1.58 -0.06 1.00e-02 3.76e+01 6.1*sigma A 123 PHE CB A 123 PHE CG 1.52 1.58 -0.06 1.00e-02 3.76e+01 6.1*sigma A 155 HEM C3C A 155 HEM C4C 1.39 1.46 -0.07 1.11e-02 3.76e+01 6.1*sigma A 123 PHE CG A 123 PHE CD2 1.39 1.32 0.07 1.16e-02 3.74e+01 6.1*sigma A 115 LEU C A 116 HIS N 1.33 1.42 -0.09 1.40e-02 3.72e+01 6.1*sigma A 144 ALA C A 145 LYS N 1.33 1.41 -0.08 1.30e-02 3.71e+01 6.1*sigma A 93 HIS ND1 A 93 HIS CE1 1.33 1.24 0.08 1.33e-02 3.71e+01 6.1*sigma A 24 HIS ND1 A 24 HIS CE1 1.33 1.24 0.08 1.33e-02 3.71e+01 6.1*sigma A 43 PHE CA A 43 PHE CB 1.53 1.61 -0.08 1.30e-02 3.69e+01 6.1*sigma A 48 HIS C A 48 HIS O 1.24 1.31 -0.08 1.26e-02 3.66e+01 6.0*sigma A 46 PHE CB A 46 PHE CG 1.52 1.46 0.06 1.00e-02 3.62e+01 6.0*sigma A 82 HIS C A 82 HIS O 1.24 1.32 -0.08 1.33e-02 3.61e+01 6.0*sigma A 70 THR CB A 70 THR CG2 1.52 1.58 -0.06 1.00e-02 3.60e+01 6.0*sigma A 155 HEM NB A 155 HEM C1B 1.35 1.47 -0.12 2.00e-02 3.58e+01 6.0*sigma A 19 ALA C A 19 ALA O 1.24 1.31 -0.07 1.19e-02 3.57e+01 6.0*sigma A 110 ALA CA A 110 ALA C 1.52 1.60 -0.08 1.34e-02 3.56e+01 6.0*sigma A 155 HEM CAB A 155 HEM CBB 1.31 1.19 0.12 2.00e-02 3.51e+01 5.9*sigma A 85 GLU CA A 85 GLU CB 1.53 1.62 -0.10 1.62e-02 3.50e+01 5.9*sigma A 135 LEU N A 135 LEU CA 1.46 1.53 -0.07 1.19e-02 3.50e+01 5.9*sigma A 24 HIS N A 24 HIS CA 1.46 1.53 -0.07 1.20e-02 3.46e+01 5.9*sigma A 30 ILE CG1 A 30 ILE CD1 1.52 1.59 -0.08 1.29e-02 3.45e+01 5.9*sigma A 133 LYS C A 133 LYS O 1.24 1.30 -0.07 1.16e-02 3.43e+01 5.9*sigma A 133 LYS CE A 133 LYS NZ 1.47 1.39 0.08 1.30e-02 3.40e+01 5.8*sigma A 87 LYS N A 87 LYS CA 1.46 1.37 0.08 1.41e-02 3.39e+01 5.8*sigma A 155 HEM C2C A 155 HEM C3C 1.40 1.52 -0.12 2.00e-02 3.34e+01 5.8*sigma A 55 MET C A 55 MET O 1.24 1.31 -0.07 1.26e-02 3.30e+01 5.7*sigma A 108 SER C A 108 SER O 1.24 1.31 -0.07 1.26e-02 3.30e+01 5.7*sigma A 22 ALA C A 22 ALA O 1.24 1.30 -0.07 1.17e-02 3.29e+01 5.7*sigma A 12 HIS CG A 12 HIS ND1 1.38 1.44 -0.06 1.00e-02 3.28e+01 5.7*sigma A 18 GLU CD A 18 GLU OE1 1.25 1.16 0.09 1.61e-02 3.22e+01 5.7*sigma A 136 GLU CD A 136 GLU OE2 1.25 1.16 0.09 1.61e-02 3.22e+01 5.7*sigma A 6 GLU CD A 6 GLU OE1 1.25 1.16 0.09 1.61e-02 3.22e+01 5.7*sigma A 72 LEU N A 72 LEU CA 1.46 1.39 0.07 1.16e-02 3.21e+01 5.7*sigma A 91 GLN N A 91 GLN CA 1.46 1.39 0.07 1.17e-02 3.20e+01 5.7*sigma A 125 ALA CA A 125 ALA CB 1.53 1.62 -0.09 1.58e-02 3.20e+01 5.7*sigma A 117 SER CB A 117 SER OG 1.42 1.36 0.06 1.08e-02 3.17e+01 5.6*sigma A 14 TRP CG A 14 TRP CD1 1.36 1.31 0.06 1.00e-02 3.17e+01 5.6*sigma A 7 TRP CG A 7 TRP CD1 1.36 1.31 0.06 1.00e-02 3.17e+01 5.6*sigma A 105 GLU CB A 105 GLU CG 1.53 1.47 0.06 1.00e-02 3.17e+01 5.6*sigma A 128 GLN CD A 128 GLN NE2 1.32 1.27 0.06 1.00e-02 3.15e+01 5.6*sigma A 138 PHE CD2 A 138 PHE CE2 1.39 1.46 -0.07 1.31e-02 3.14e+01 5.6*sigma A 123 PHE CD2 A 123 PHE CE2 1.39 1.46 -0.07 1.31e-02 3.14e+01 5.6*sigma A 71 ALA N A 71 ALA CA 1.46 1.39 0.07 1.19e-02 3.12e+01 5.6*sigma A 155 HEM C1A A 155 HEM C2A 1.37 1.46 -0.08 1.47e-02 3.11e+01 5.6*sigma A 82 HIS CA A 82 HIS CB 1.53 1.63 -0.10 1.78e-02 3.10e+01 5.6*sigma A 20 ASP C A 21 VAL N 1.33 1.27 0.07 1.19e-02 3.09e+01 5.6*sigma A 89 LEU CA A 89 LEU C 1.52 1.59 -0.07 1.26e-02 3.08e+01 5.6*sigma A 48 HIS CA A 48 HIS C 1.52 1.45 0.07 1.34e-02 3.05e+01 5.5*sigma A 123 PHE CE2 A 123 PHE CZ 1.38 1.46 -0.08 1.51e-02 3.05e+01 5.5*sigma A 127 ALA C A 128 GLN N 1.33 1.40 -0.07 1.25e-02 3.05e+01 5.5*sigma A 51 THR N A 51 THR CA 1.45 1.53 -0.07 1.31e-02 3.03e+01 5.5*sigma A 111 ILE C A 112 ILE N 1.33 1.27 0.07 1.20e-02 3.03e+01 5.5*sigma A 7 TRP NE1 A 7 TRP CE2 1.37 1.32 0.05 1.00e-02 2.99e+01 5.5*sigma A 78 LYS CA A 78 LYS CB 1.53 1.62 -0.09 1.72e-02 2.99e+01 5.5*sigma A 44 ASP C A 45 ARG N 1.33 1.41 -0.07 1.33e-02 2.98e+01 5.5*sigma A 47 LYS C A 47 LYS O 1.24 1.30 -0.06 1.18e-02 2.98e+01 5.5*sigma A 152 GLN C A 152 GLN O 1.24 1.30 -0.07 1.26e-02 2.96e+01 5.4*sigma A 132 ASN C A 133 LYS N 1.33 1.27 0.07 1.20e-02 2.96e+01 5.4*sigma A 81 HIS CB A 81 HIS CG 1.49 1.41 0.08 1.46e-02 2.91e+01 5.4*sigma A 53 ALA N A 53 ALA CA 1.46 1.40 0.06 1.16e-02 2.87e+01 5.4*sigma A 113 HIS C A 113 HIS O 1.24 1.17 0.06 1.15e-02 2.87e+01 5.4*sigma A 48 HIS N A 48 HIS CA 1.46 1.53 -0.07 1.29e-02 2.86e+01 5.4*sigma A 131 MET N A 131 MET CA 1.46 1.39 0.07 1.23e-02 2.85e+01 5.3*sigma A 83 GLU N A 83 GLU CA 1.46 1.39 0.07 1.23e-02 2.85e+01 5.3*sigma A 80 GLY N A 80 GLY CA 1.44 1.54 -0.10 1.83e-02 2.83e+01 5.3*sigma A 108 SER CB A 108 SER OG 1.42 1.36 0.06 1.08e-02 2.80e+01 5.3*sigma A 102 LYS CG A 102 LYS CD 1.52 1.46 0.06 1.22e-02 2.80e+01 5.3*sigma A 155 HEM CGA A 155 HEM O2A 1.25 1.33 -0.09 1.61e-02 2.80e+01 5.3*sigma A 78 LYS N A 78 LYS CA 1.46 1.53 -0.07 1.32e-02 2.78e+01 5.3*sigma A 14 TRP CA A 14 TRP C 1.52 1.45 0.07 1.34e-02 2.78e+01 5.3*sigma A 17 VAL N A 17 VAL CA 1.46 1.53 -0.07 1.26e-02 2.77e+01 5.3*sigma A 8 GLN CD A 8 GLN OE1 1.24 1.29 -0.05 1.00e-02 2.75e+01 5.2*sigma A 40 LEU C A 40 LEU O 1.24 1.30 -0.06 1.22e-02 2.74e+01 5.2*sigma A 31 ARG NE A 31 ARG CZ 1.33 1.41 -0.08 1.53e-02 2.74e+01 5.2*sigma A 14 TRP CG A 14 TRP CD2 1.45 1.39 0.05 1.00e-02 2.72e+01 5.2*sigma A 139 ARG C A 139 ARG O 1.24 1.30 -0.06 1.15e-02 2.71e+01 5.2*sigma A 113 HIS CG A 113 HIS CD2 1.34 1.43 -0.09 1.74e-02 2.69e+01 5.2*sigma A 70 THR C A 70 THR O 1.24 1.30 -0.06 1.15e-02 2.69e+01 5.2*sigma A 155 HEM C1B A 155 HEM C2B 1.38 1.47 -0.09 1.75e-02 2.69e+01 5.2*sigma A 33 PHE CB A 33 PHE CG 1.52 1.57 -0.05 1.00e-02 2.68e+01 5.2*sigma A 92 SER CA A 92 SER C 1.52 1.59 -0.07 1.28e-02 2.67e+01 5.2*sigma A 75 ILE CG1 A 75 ILE CD1 1.52 1.58 -0.07 1.29e-02 2.64e+01 5.1*sigma A 135 LEU C A 136 GLU N 1.34 1.40 -0.07 1.34e-02 2.60e+01 5.1*sigma A 123 PHE CD1 A 123 PHE CE1 1.39 1.45 -0.07 1.31e-02 2.58e+01 5.1*sigma A 9 LEU CA A 9 LEU C 1.52 1.46 0.06 1.27e-02 2.56e+01 5.1*sigma A 59 GLU C A 60 ASP N 1.33 1.40 -0.07 1.36e-02 2.56e+01 5.1*sigma A 39 THR CB A 39 THR CG2 1.52 1.57 -0.05 1.00e-02 2.54e+01 5.0*sigma A 22 ALA C A 23 GLY N 1.33 1.26 0.07 1.46e-02 2.54e+01 5.0*sigma A 116 HIS ND1 A 116 HIS CE1 1.33 1.39 -0.07 1.33e-02 2.53e+01 5.0*sigma A 27 ASP C A 28 ILE N 1.33 1.40 -0.07 1.36e-02 2.51e+01 5.0*sigma A 81 HIS CA A 81 HIS C 1.53 1.47 0.06 1.14e-02 2.50e+01 5.0*sigma A 99 ILE CB A 99 ILE CG2 1.53 1.47 0.06 1.19e-02 2.48e+01 5.0*sigma A 147 LYS CE A 147 LYS NZ 1.47 1.53 -0.06 1.30e-02 2.48e+01 5.0*sigma A 34 LYS CE A 34 LYS NZ 1.47 1.53 -0.06 1.30e-02 2.48e+01 5.0*sigma A 30 ILE CA A 30 ILE C 1.52 1.58 -0.06 1.22e-02 2.48e+01 5.0*sigma A 72 LEU C A 73 GLY N 1.33 1.27 0.06 1.23e-02 2.47e+01 5.0*sigma A 62 LYS CG A 62 LYS CD 1.52 1.58 -0.06 1.22e-02 2.44e+01 4.9*sigma A 12 HIS C A 13 VAL N 1.33 1.27 0.06 1.25e-02 2.42e+01 4.9*sigma A 93 HIS C A 94 ALA N 1.33 1.27 0.07 1.33e-02 2.42e+01 4.9*sigma A 36 HIS CB A 36 HIS CG 1.49 1.42 0.07 1.46e-02 2.41e+01 4.9*sigma A 21 VAL N A 21 VAL CA 1.46 1.41 0.06 1.14e-02 2.40e+01 4.9*sigma A 28 ILE C A 29 LEU N 1.33 1.39 -0.06 1.20e-02 2.40e+01 4.9*sigma A 79 LYS CD A 79 LYS CE 1.50 1.59 -0.10 2.00e-02 2.39e+01 4.9*sigma A 54 GLU CB A 54 GLU CG 1.53 1.57 -0.05 1.00e-02 2.38e+01 4.9*sigma A 83 GLU C A 84 ALA N 1.33 1.39 -0.06 1.20e-02 2.37e+01 4.9*sigma A 14 TRP CA A 14 TRP CB 1.53 1.61 -0.08 1.69e-02 2.37e+01 4.9*sigma A 65 GLY C A 66 VAL N 1.33 1.39 -0.06 1.19e-02 2.36e+01 4.9*sigma A 7 TRP CG A 7 TRP CD2 1.45 1.40 0.05 1.00e-02 2.36e+01 4.9*sigma A 70 THR C A 71 ALA N 1.33 1.27 0.06 1.27e-02 2.35e+01 4.9*sigma A 33 PHE CD1 A 33 PHE CE1 1.39 1.45 -0.06 1.31e-02 2.32e+01 4.8*sigma A 138 PHE CG A 138 PHE CD1 1.39 1.33 0.06 1.16e-02 2.32e+01 4.8*sigma A 146 TYR CG A 146 TYR CD2 1.39 1.45 -0.06 1.16e-02 2.30e+01 4.8*sigma A 103 TYR CG A 103 TYR CD2 1.39 1.45 -0.06 1.16e-02 2.30e+01 4.8*sigma A 46 PHE CA A 46 PHE CB 1.54 1.60 -0.07 1.38e-02 2.29e+01 4.8*sigma A 91 GLN C A 92 SER N 1.33 1.28 0.06 1.20e-02 2.29e+01 4.8*sigma A 11 LEU CA A 11 LEU CB 1.53 1.45 0.08 1.59e-02 2.27e+01 4.8*sigma A 36 HIS ND1 A 36 HIS CE1 1.33 1.39 -0.06 1.33e-02 2.26e+01 4.8*sigma A 140 LYS C A 141 ASP N 1.33 1.27 0.06 1.31e-02 2.25e+01 4.7*sigma A 78 LYS CE A 78 LYS NZ 1.47 1.53 -0.06 1.30e-02 2.23e+01 4.7*sigma A 105 GLU N A 105 GLU CA 1.46 1.40 0.06 1.18e-02 2.23e+01 4.7*sigma A 68 VAL CA A 68 VAL C 1.52 1.58 -0.06 1.22e-02 2.22e+01 4.7*sigma A 64 HIS N A 64 HIS CA 1.46 1.40 0.06 1.19e-02 2.19e+01 4.7*sigma A 7 TRP N A 7 TRP CA 1.46 1.40 0.06 1.19e-02 2.19e+01 4.7*sigma A 69 LEU N A 69 LEU CA 1.46 1.52 -0.06 1.23e-02 2.19e+01 4.7*sigma A 151 TYR CD2 A 151 TYR CE2 1.39 1.43 -0.05 1.00e-02 2.19e+01 4.7*sigma A 151 TYR CD1 A 151 TYR CE1 1.39 1.43 -0.05 1.00e-02 2.19e+01 4.7*sigma A 119 HIS CG A 119 HIS ND1 1.38 1.42 -0.05 1.00e-02 2.19e+01 4.7*sigma A 85 GLU CG A 85 GLU CD 1.52 1.58 -0.06 1.35e-02 2.19e+01 4.7*sigma A 148 GLU CG A 148 GLU CD 1.52 1.58 -0.06 1.35e-02 2.19e+01 4.7*sigma A 109 GLU CG A 109 GLU CD 1.52 1.58 -0.06 1.35e-02 2.19e+01 4.7*sigma A 52 GLU N A 52 GLU CA 1.46 1.52 -0.06 1.23e-02 2.18e+01 4.7*sigma A 130 ALA CA A 130 ALA C 1.52 1.58 -0.06 1.28e-02 2.18e+01 4.7*sigma A 36 HIS CA A 36 HIS C 1.52 1.47 0.05 1.05e-02 2.18e+01 4.7*sigma A 141 ASP C A 142 ILE N 1.33 1.39 -0.06 1.26e-02 2.16e+01 4.6*sigma A 27 ASP CB A 27 ASP CG 1.52 1.57 -0.05 1.00e-02 2.16e+01 4.6*sigma A 104 LEU CA A 104 LEU CB 1.53 1.46 0.07 1.58e-02 2.15e+01 4.6*sigma A 143 ALA C A 143 ALA O 1.24 1.18 0.05 1.15e-02 2.15e+01 4.6*sigma A 33 PHE C A 34 LYS N 1.33 1.27 0.06 1.33e-02 2.14e+01 4.6*sigma A 85 GLU CD A 85 GLU OE1 1.25 1.17 0.07 1.61e-02 2.13e+01 4.6*sigma A 155 HEM C3C A 155 HEM CAC 1.46 1.36 0.09 2.00e-02 2.12e+01 4.6*sigma A 119 HIS CA A 119 HIS C 1.52 1.46 0.06 1.25e-02 2.11e+01 4.6*sigma A 27 ASP N A 27 ASP CA 1.46 1.52 -0.06 1.29e-02 2.10e+01 4.6*sigma A 44 ASP C A 44 ASP O 1.24 1.18 0.05 1.17e-02 2.09e+01 4.6*sigma A 126 ASP C A 126 ASP O 1.24 1.29 -0.05 1.15e-02 2.06e+01 4.5*sigma A 32 LEU CB A 32 LEU CG 1.53 1.49 0.05 1.00e-02 2.06e+01 4.5*sigma A 11 LEU CB A 11 LEU CG 1.53 1.49 0.05 1.00e-02 2.06e+01 4.5*sigma A 76 LEU CB A 76 LEU CG 1.53 1.49 0.05 1.00e-02 2.06e+01 4.5*sigma A 54 GLU C A 55 MET N 1.33 1.27 0.06 1.40e-02 2.06e+01 4.5*sigma A 38 GLU N A 38 GLU CA 1.46 1.51 -0.05 1.19e-02 2.06e+01 4.5*sigma A 67 THR C A 67 THR O 1.24 1.29 -0.05 1.16e-02 2.05e+01 4.5*sigma A 7 TRP CA A 7 TRP C 1.52 1.58 -0.06 1.27e-02 2.05e+01 4.5*sigma A 39 THR C A 39 THR O 1.24 1.18 0.05 1.18e-02 2.04e+01 4.5*sigma A 142 ILE C A 142 ILE O 1.24 1.18 0.05 1.19e-02 2.04e+01 4.5*sigma A 94 ALA N A 94 ALA CA 1.46 1.51 -0.05 1.20e-02 2.03e+01 4.5*sigma A 155 HEM C1D A 155 HEM C2D 1.36 1.44 -0.07 1.65e-02 2.03e+01 4.5*sigma A 63 LYS CA A 63 LYS CB 1.53 1.61 -0.08 1.69e-02 2.02e+01 4.5*sigma A 43 PHE CG A 43 PHE CD1 1.39 1.34 0.05 1.16e-02 2.02e+01 4.5*sigma A 65 GLY N A 65 GLY CA 1.45 1.51 -0.06 1.33e-02 2.01e+01 4.5*sigma A 96 LYS C A 97 HIS N 1.33 1.28 0.06 1.30e-02 2.01e+01 4.5*sigma A 146 TYR CZ A 146 TYR OH 1.36 1.30 0.06 1.37e-02 1.99e+01 4.5*sigma A 143 ALA C A 144 ALA N 1.33 1.28 0.05 1.20e-02 1.99e+01 4.5*sigma A 59 GLU N A 59 GLU CA 1.46 1.40 0.06 1.30e-02 1.98e+01 4.5*sigma A 87 LYS CE A 87 LYS NZ 1.47 1.41 0.06 1.30e-02 1.98e+01 4.5*sigma A 22 ALA CA A 22 ALA CB 1.53 1.46 0.07 1.56e-02 1.96e+01 4.4*sigma A 46 PHE N A 46 PHE CA 1.45 1.40 0.06 1.31e-02 1.96e+01 4.4*sigma A 21 VAL C A 22 ALA N 1.33 1.39 -0.06 1.31e-02 1.96e+01 4.4*sigma A 79 LYS C A 79 LYS O 1.23 1.18 0.05 1.22e-02 1.95e+01 4.4*sigma A 97 HIS C A 97 HIS O 1.24 1.29 -0.05 1.18e-02 1.94e+01 4.4*sigma A 137 LEU N A 137 LEU CA 1.46 1.41 0.05 1.19e-02 1.92e+01 4.4*sigma A 48 HIS CG A 48 HIS CD2 1.34 1.41 -0.08 1.74e-02 1.92e+01 4.4*sigma A 37 PRO CG A 37 PRO CD 1.50 1.58 -0.09 2.00e-02 1.91e+01 4.4*sigma A 137 LEU CG A 137 LEU CD1 1.52 1.61 -0.09 2.00e-02 1.90e+01 4.4*sigma A 52 GLU C A 52 GLU O 1.24 1.29 -0.05 1.19e-02 1.90e+01 4.4*sigma A 155 HEM C4D A 155 HEM CHA 1.39 1.48 -0.09 2.00e-02 1.89e+01 4.3*sigma A 127 ALA N A 127 ALA CA 1.46 1.41 0.05 1.20e-02 1.88e+01 4.3*sigma A 55 MET N A 55 MET CA 1.46 1.51 -0.06 1.29e-02 1.88e+01 4.3*sigma A 62 LYS CA A 62 LYS C 1.52 1.58 -0.06 1.34e-02 1.87e+01 4.3*sigma A 14 TRP CD2 A 14 TRP CE3 1.40 1.44 -0.04 1.00e-02 1.87e+01 4.3*sigma A 41 GLU CA A 41 GLU CB 1.53 1.60 -0.07 1.69e-02 1.86e+01 4.3*sigma A 123 PHE C A 123 PHE O 1.23 1.30 -0.07 1.61e-02 1.86e+01 4.3*sigma A 94 ALA CA A 94 ALA C 1.52 1.58 -0.05 1.26e-02 1.85e+01 4.3*sigma A 64 HIS ND1 A 64 HIS CE1 1.33 1.27 0.06 1.33e-02 1.85e+01 4.3*sigma A 8 GLN N A 8 GLN CA 1.46 1.41 0.05 1.17e-02 1.84e+01 4.3*sigma A 115 LEU C A 115 LEU O 1.24 1.19 0.05 1.15e-02 1.82e+01 4.3*sigma A 146 TYR C A 147 LYS N 1.33 1.27 0.06 1.40e-02 1.81e+01 4.3*sigma A 40 LEU C A 41 GLU N 1.33 1.27 0.06 1.40e-02 1.81e+01 4.3*sigma A 75 ILE C A 76 LEU N 1.33 1.27 0.06 1.40e-02 1.81e+01 4.3*sigma A 17 VAL CA A 17 VAL CB 1.54 1.48 0.06 1.45e-02 1.81e+01 4.3*sigma A 133 LYS CD A 133 LYS CE 1.50 1.58 -0.09 2.00e-02 1.81e+01 4.3*sigma A 135 LEU CA A 135 LEU C 1.52 1.47 0.05 1.27e-02 1.81e+01 4.3*sigma A 13 VAL CA A 13 VAL CB 1.54 1.49 0.05 1.17e-02 1.79e+01 4.2*sigma A 99 ILE C A 100 PRO N 1.33 1.28 0.05 1.30e-02 1.78e+01 4.2*sigma A 50 LYS CA A 50 LYS C 1.52 1.58 -0.06 1.37e-02 1.77e+01 4.2*sigma A 22 ALA CA A 22 ALA C 1.52 1.58 -0.05 1.30e-02 1.77e+01 4.2*sigma A 135 LEU CB A 135 LEU CG 1.53 1.49 0.04 1.00e-02 1.77e+01 4.2*sigma A 2 LEU CB A 2 LEU CG 1.53 1.49 0.04 1.00e-02 1.77e+01 4.2*sigma A 128 GLN C A 128 GLN O 1.24 1.28 -0.05 1.15e-02 1.77e+01 4.2*sigma A 142 ILE CA A 142 ILE CB 1.54 1.59 -0.05 1.29e-02 1.76e+01 4.2*sigma A 152 GLN CA A 152 GLN CB 1.53 1.46 0.07 1.69e-02 1.75e+01 4.2*sigma A 103 TYR CA A 103 TYR CB 1.53 1.46 0.07 1.58e-02 1.75e+01 4.2*sigma A 135 LEU CA A 135 LEU CB 1.53 1.59 -0.06 1.55e-02 1.74e+01 4.2*sigma A 12 HIS CD2 A 12 HIS NE2 1.37 1.44 -0.06 1.54e-02 1.74e+01 4.2*sigma A 56 LYS CG A 56 LYS CD 1.52 1.47 0.05 1.22e-02 1.74e+01 4.2*sigma A 155 HEM C3D A 155 HEM C4D 1.37 1.44 -0.06 1.47e-02 1.74e+01 4.2*sigma A 20 ASP CA A 20 ASP CB 1.53 1.49 0.04 9.80e-03 1.71e+01 4.1*sigma A 43 PHE C A 43 PHE O 1.24 1.28 -0.05 1.19e-02 1.70e+01 4.1*sigma A 20 ASP C A 20 ASP O 1.23 1.31 -0.08 1.87e-02 1.70e+01 4.1*sigma A 13 VAL CB A 13 VAL CG1 1.52 1.58 -0.05 1.31e-02 1.70e+01 4.1*sigma A 50 LYS C A 50 LYS O 1.24 1.29 -0.05 1.28e-02 1.69e+01 4.1*sigma A 118 ARG CG A 118 ARG CD 1.52 1.60 -0.08 2.00e-02 1.69e+01 4.1*sigma A 149 LEU C A 149 LEU O 1.24 1.29 -0.05 1.28e-02 1.68e+01 4.1*sigma A 126 ASP CA A 126 ASP C 1.52 1.47 0.05 1.32e-02 1.68e+01 4.1*sigma A 155 HEM C1A A 155 HEM NA 1.35 1.43 -0.08 2.00e-02 1.67e+01 4.1*sigma A 96 LYS CA A 96 LYS C 1.52 1.58 -0.05 1.34e-02 1.67e+01 4.1*sigma A 148 GLU CA A 148 GLU C 1.52 1.58 -0.05 1.34e-02 1.67e+01 4.1*sigma A 83 GLU C A 83 GLU O 1.24 1.19 0.05 1.18e-02 1.67e+01 4.1*sigma A 14 TRP CE3 A 14 TRP CZ3 1.38 1.42 -0.04 1.00e-02 1.66e+01 4.1*sigma A 69 LEU CA A 69 LEU C 1.52 1.58 -0.05 1.35e-02 1.66e+01 4.1*sigma A 36 HIS CA A 36 HIS CB 1.53 1.58 -0.06 1.40e-02 1.65e+01 4.1*sigma A 149 LEU N A 149 LEU CA 1.46 1.51 -0.05 1.30e-02 1.62e+01 4.0*sigma A 138 PHE CE2 A 138 PHE CZ 1.38 1.32 0.06 1.51e-02 1.62e+01 4.0*sigma A 123 PHE CE1 A 123 PHE CZ 1.38 1.32 0.06 1.51e-02 1.62e+01 4.0*sigma A 43 PHE CE2 A 43 PHE CZ 1.38 1.32 0.06 1.51e-02 1.62e+01 4.0*sigma A 43 PHE N A 43 PHE CA 1.46 1.51 -0.05 1.27e-02 1.61e+01 4.0*sigma Min. delta: 0.000 (Z= 0.002) Max. delta: 0.272 (Z= 24.048) Mean delta: 0.048 (Z= 3.757) ----------Bond angles---------- atoms ideal model delta sigma residual deviation A 13 VAL N A 13 VAL CA A 13 VAL CB 110.55 137.07 -26.52 1.17e+00 5.14e+02 22.7*sigma A 114 VAL N A 114 VAL CA A 114 VAL CB 110.51 132.88 -22.37 1.11e+00 4.06e+02 20.2*sigma A 10 VAL N A 10 VAL CA A 10 VAL CB 110.47 132.37 -21.90 1.25e+00 3.07e+02 17.5*sigma A 83 GLU C A 83 GLU CA A 83 GLU CB 110.74 139.81 -29.07 1.66e+00 3.07e+02 17.5*sigma A 95 THR N A 95 THR CA A 95 THR C 113.18 134.13 -20.95 1.21e+00 3.00e+02 17.3*sigma A 4 GLU N A 4 GLU CA A 4 GLU CB 109.82 135.73 -25.91 1.52e+00 2.90e+02 17.0*sigma A 126 ASP C A 126 ASP CA A 126 ASP CB 110.81 136.68 -25.87 1.60e+00 2.61e+02 16.2*sigma A 125 ALA N A 125 ALA CA A 125 ALA CB 110.06 85.84 24.22 1.50e+00 2.61e+02 16.1*sigma A 3 SER N A 3 SER CA A 3 SER C 110.24 130.35 -20.11 1.30e+00 2.39e+02 15.5*sigma A 125 ALA N A 125 ALA CA A 125 ALA C 111.33 129.58 -18.25 1.21e+00 2.27e+02 15.1*sigma A 152 GLN N A 152 GLN CA A 152 GLN CB 110.49 135.84 -25.35 1.69e+00 2.25e+02 15.0*sigma A 155 HEM C3D A 155 HEM CAD A 155 HEM CBD 113.93 69.89 44.04 3.00e+00 2.16e+02 14.7*sigma A 123 PHE N A 123 PHE CA A 123 PHE C 108.54 129.11 -20.57 1.41e+00 2.13e+02 14.6*sigma A 86 LEU N A 86 LEU CA A 86 LEU C 111.28 127.15 -15.87 1.09e+00 2.12e+02 14.6*sigma A 62 LYS N A 62 LYS CA A 62 LYS CB 110.49 134.81 -24.32 1.69e+00 2.07e+02 14.4*sigma A 83 GLU N A 83 GLU CA A 83 GLU CB 109.78 86.83 22.95 1.63e+00 1.98e+02 14.1*sigma A 64 HIS N A 64 HIS CA A 64 HIS CB 110.01 130.24 -20.23 1.45e+00 1.95e+02 14.0*sigma A 66 VAL N A 66 VAL CA A 66 VAL CB 110.62 125.26 -14.64 1.05e+00 1.94e+02 13.9*sigma A 8 GLN N A 8 GLN CA A 8 GLN CB 109.72 131.80 -22.08 1.70e+00 1.69e+02 13.0*sigma A 130 ALA N A 130 ALA CA A 130 ALA C 111.02 95.37 15.65 1.22e+00 1.65e+02 12.8*sigma A 125 ALA C A 125 ALA CA A 125 ALA CB 110.68 132.47 -21.79 1.70e+00 1.64e+02 12.8*sigma A 30 ILE C A 30 ILE CA A 30 ILE CB 111.88 128.25 -16.37 1.28e+00 1.64e+02 12.8*sigma A 22 ALA C A 22 ALA CA A 22 ALA CB 110.79 131.97 -21.18 1.66e+00 1.63e+02 12.8*sigma A 17 VAL C A 17 VAL CA A 17 VAL CB 112.16 92.55 19.61 1.55e+00 1.60e+02 12.6*sigma A 149 LEU N A 149 LEU CA A 149 LEU C 112.38 127.78 -15.40 1.22e+00 1.59e+02 12.6*sigma A 113 HIS N A 113 HIS CA A 113 HIS C 110.97 97.58 13.39 1.09e+00 1.51e+02 12.3*sigma A 103 TYR C A 103 TYR CA A 103 TYR CB 110.90 130.27 -19.37 1.58e+00 1.50e+02 12.3*sigma A 75 ILE N A 75 ILE CA A 75 ILE C 110.42 121.86 -11.44 9.60e-01 1.42e+02 11.9*sigma A 137 LEU N A 137 LEU CA A 137 LEU CB 110.01 127.25 -17.24 1.45e+00 1.41e+02 11.9*sigma A 22 ALA N A 22 ALA CA A 22 ALA CB 110.12 92.67 17.45 1.47e+00 1.41e+02 11.9*sigma A 26 GLN C A 26 GLN CA A 26 GLN CB 110.92 129.71 -18.79 1.59e+00 1.40e+02 11.8*sigma A 3 SER C A 3 SER CA A 3 SER CB 109.64 89.04 20.60 1.77e+00 1.35e+02 11.6*sigma A 111 ILE N A 111 ILE CA A 111 ILE CB 110.62 122.83 -12.21 1.05e+00 1.35e+02 11.6*sigma A 135 LEU N A 135 LEU CA A 135 LEU CB 110.01 93.53 16.48 1.45e+00 1.29e+02 11.4*sigma A 135 LEU C A 135 LEU CA A 135 LEU CB 110.88 128.56 -17.68 1.57e+00 1.27e+02 11.3*sigma A 29 LEU C A 29 LEU CA A 29 LEU CB 110.92 128.67 -17.75 1.59e+00 1.25e+02 11.2*sigma A 11 LEU N A 11 LEU CA A 11 LEU C 111.36 123.31 -11.95 1.09e+00 1.20e+02 11.0*sigma A 21 VAL N A 21 VAL CA A 21 VAL C 110.23 121.21 -10.98 1.04e+00 1.11e+02 10.6*sigma A 99 ILE N A 99 ILE CA A 99 ILE C 107.56 117.06 -9.50 9.10e-01 1.09e+02 10.4*sigma A 82 HIS N A 82 HIS CA A 82 HIS C 113.16 126.06 -12.90 1.24e+00 1.08e+02 10.4*sigma A 27 ASP C A 27 ASP CA A 27 ASP CB 110.42 130.82 -20.40 1.99e+00 1.05e+02 10.3*sigma A 74 ALA C A 74 ALA CA A 74 ALA CB 110.81 127.13 -16.32 1.60e+00 1.04e+02 10.2*sigma A 9 LEU C A 9 LEU CA A 9 LEU CB 110.88 94.89 15.99 1.57e+00 1.04e+02 10.2*sigma A 43 PHE N A 43 PHE CA A 43 PHE CB 110.37 93.78 16.59 1.65e+00 1.01e+02 10.1*sigma A 152 GLN C A 152 GLN CA A 152 GLN CB 110.42 90.51 19.91 1.99e+00 1.00e+02 10.0*sigma A 58 SER C A 58 SER CA A 58 SER CB 109.90 94.41 15.49 1.56e+00 9.85e+01 9.9*sigma A 47 LYS N A 47 LYS CA A 47 LYS CB 109.78 125.94 -16.16 1.63e+00 9.83e+01 9.9*sigma A 135 LEU N A 135 LEU CA A 135 LEU C 111.07 121.66 -10.59 1.07e+00 9.79e+01 9.9*sigma A 123 PHE N A 123 PHE CA A 123 PHE CB 110.60 92.81 17.79 1.80e+00 9.76e+01 9.9*sigma A 68 VAL N A 68 VAL CA A 68 VAL CB 110.51 99.62 10.89 1.11e+00 9.63e+01 9.8*sigma A 3 SER N A 3 SER CA A 3 SER CB 109.92 125.60 -15.68 1.60e+00 9.60e+01 9.8*sigma A 98 LYS N A 98 LYS CA A 98 LYS CB 112.13 126.83 -14.70 1.51e+00 9.47e+01 9.7*sigma A 67 THR C A 67 THR CA A 67 THR CB 110.92 126.30 -15.38 1.59e+00 9.35e+01 9.7*sigma A 103 TYR N A 103 TYR CA A 103 TYR CB 110.07 96.06 14.01 1.45e+00 9.34e+01 9.7*sigma A 42 LYS C A 42 LYS CA A 42 LYS CB 110.31 90.24 20.07 2.09e+00 9.22e+01 9.6*sigma A 36 HIS N A 36 HIS CA A 36 HIS CB 111.20 97.72 13.48 1.41e+00 9.14e+01 9.6*sigma A 52 GLU C A 52 GLU CA A 52 GLU CB 110.85 94.61 16.24 1.70e+00 9.12e+01 9.6*sigma A 155 HEM CAD A 155 HEM CBD A 155 HEM CGD 114.72 86.22 28.49 3.00e+00 9.02e+01 9.5*sigma A 7 TRP N A 7 TRP CA A 7 TRP C 111.07 100.91 10.16 1.07e+00 9.02e+01 9.5*sigma A 57 ALA N A 57 ALA CA A 57 ALA CB 110.01 123.66 -13.65 1.45e+00 8.87e+01 9.4*sigma A 24 HIS N A 24 HIS CA A 24 HIS CB 109.94 96.20 13.74 1.49e+00 8.50e+01 9.2*sigma A 45 ARG N A 45 ARG CA A 45 ARG CB 110.32 127.04 -16.72 1.82e+00 8.44e+01 9.2*sigma A 42 LYS N A 42 LYS CA A 42 LYS C 112.54 123.75 -11.21 1.22e+00 8.44e+01 9.2*sigma A 118 ARG N A 118 ARG CA A 118 ARG C 113.28 124.48 -11.20 1.22e+00 8.43e+01 9.2*sigma A 74 ALA O A 74 ALA C A 75 ILE N 122.09 131.58 -9.49 1.04e+00 8.33e+01 9.1*sigma A 57 ALA C A 57 ALA CA A 57 ALA CB 110.88 96.64 14.24 1.57e+00 8.23e+01 9.1*sigma A 138 PHE C A 138 PHE CA A 138 PHE CB 110.79 125.64 -14.85 1.66e+00 8.00e+01 8.9*sigma A 82 HIS C A 82 HIS CA A 82 HIS CB 110.01 93.98 16.03 1.80e+00 7.94e+01 8.9*sigma A 60 ASP N A 60 ASP CA A 60 ASP C 111.36 101.69 9.67 1.09e+00 7.87e+01 8.9*sigma A 68 VAL N A 68 VAL CA A 68 VAL C 110.36 119.57 -9.21 1.05e+00 7.70e+01 8.8*sigma A 86 LEU C A 86 LEU CA A 86 LEU CB 110.79 96.30 14.49 1.66e+00 7.62e+01 8.7*sigma A 72 LEU N A 72 LEU CA A 72 LEU CB 109.82 123.07 -13.25 1.52e+00 7.60e+01 8.7*sigma A 74 ALA N A 74 ALA CA A 74 ALA CB 109.94 97.14 12.80 1.49e+00 7.38e+01 8.6*sigma A 75 ILE N A 75 ILE CA A 75 ILE CB 110.55 100.56 9.99 1.17e+00 7.30e+01 8.5*sigma A 38 GLU N A 38 GLU CA A 38 GLU CB 110.01 97.64 12.37 1.45e+00 7.28e+01 8.5*sigma A 113 HIS C A 113 HIS CA A 113 HIS CB 110.96 97.83 13.13 1.54e+00 7.27e+01 8.5*sigma A 149 LEU N A 149 LEU CA A 149 LEU CB 110.32 95.96 14.36 1.70e+00 7.13e+01 8.4*sigma A 40 LEU C A 40 LEU CA A 40 LEU CB 110.70 95.25 15.45 1.83e+00 7.13e+01 8.4*sigma A 99 ILE C A 100 PRO N A 100 PRO CA 119.76 128.42 -8.66 1.03e+00 7.06e+01 8.4*sigma A 75 ILE O A 75 ILE C A 76 LEU N 121.91 130.07 -8.16 9.80e-01 6.93e+01 8.3*sigma A 92 SER N A 92 SER CA A 92 SER CB 109.82 122.44 -12.62 1.52e+00 6.89e+01 8.3*sigma A 105 GLU N A 105 GLU CA A 105 GLU CB 109.98 121.91 -11.93 1.45e+00 6.77e+01 8.2*sigma A 37 PRO C A 37 PRO CA A 37 PRO CB 112.26 125.91 -13.65 1.67e+00 6.68e+01 8.2*sigma A 68 VAL O A 68 VAL C A 69 LEU N 121.94 130.06 -8.12 1.00e+00 6.59e+01 8.1*sigma A 130 ALA C A 130 ALA CA A 130 ALA CB 110.92 123.79 -12.87 1.59e+00 6.56e+01 8.1*sigma A 91 GLN O A 91 GLN C A 92 SER N 122.03 130.40 -8.37 1.04e+00 6.47e+01 8.0*sigma A 50 LYS N A 50 LYS CA A 50 LYS CB 110.26 122.21 -11.95 1.49e+00 6.43e+01 8.0*sigma A 86 LEU N A 86 LEU CA A 86 LEU CB 110.12 121.90 -11.78 1.47e+00 6.42e+01 8.0*sigma A 115 LEU CA A 115 LEU C A 115 LEU O 120.82 129.20 -8.38 1.05e+00 6.38e+01 8.0*sigma A 98 LYS C A 98 LYS CA A 98 LYS CB 111.73 100.41 11.32 1.42e+00 6.35e+01 8.0*sigma A 15 ALA C A 15 ALA CA A 15 ALA CB 110.42 94.56 15.86 1.99e+00 6.35e+01 8.0*sigma A 14 TRP C A 14 TRP CA A 14 TRP CB 110.42 126.10 -15.68 1.99e+00 6.21e+01 7.9*sigma A 88 PRO C A 88 PRO CA A 88 PRO CB 111.56 124.53 -12.97 1.65e+00 6.18e+01 7.9*sigma A 46 PHE N A 46 PHE CA A 46 PHE C 114.31 124.44 -10.13 1.29e+00 6.17e+01 7.9*sigma A 2 LEU N A 2 LEU CA A 2 LEU C 110.24 121.73 -11.49 1.47e+00 6.11e+01 7.8*sigma A 16 LYS N A 16 LYS CA A 16 LYS CB 110.07 98.81 11.26 1.45e+00 6.03e+01 7.8*sigma A 128 GLN O A 128 GLN C A 129 GLY N 122.09 130.17 -8.08 1.04e+00 6.03e+01 7.8*sigma A 108 SER N A 108 SER CA A 108 SER CB 110.49 123.53 -13.04 1.69e+00 5.95e+01 7.7*sigma A 56 LYS C A 56 LYS CA A 56 LYS CB 110.63 96.36 14.27 1.85e+00 5.95e+01 7.7*sigma A 13 VAL C A 13 VAL CA A 13 VAL CB 111.97 102.11 9.86 1.28e+00 5.94e+01 7.7*sigma A 129 GLY CA A 129 GLY C A 130 ALA N 116.89 108.81 8.08 1.06e+00 5.81e+01 7.6*sigma A 136 GLU N A 136 GLU CA A 136 GLU C 111.71 102.96 8.75 1.15e+00 5.79e+01 7.6*sigma A 2 LEU O A 2 LEU C A 3 SER N 123.06 132.17 -9.11 1.20e+00 5.76e+01 7.6*sigma A 100 PRO O A 100 PRO C A 101 ILE N 123.03 132.18 -9.15 1.21e+00 5.72e+01 7.6*sigma A 78 LYS C A 78 LYS CA A 78 LYS CB 110.11 124.47 -14.36 1.90e+00 5.72e+01 7.6*sigma A 93 HIS C A 93 HIS CA A 93 HIS CB 110.79 123.28 -12.49 1.66e+00 5.66e+01 7.5*sigma A 136 GLU N A 136 GLU CA A 136 GLU CB 110.22 98.64 11.58 1.54e+00 5.65e+01 7.5*sigma A 118 ARG N A 118 ARG CA A 118 ARG CB 110.46 98.69 11.77 1.57e+00 5.62e+01 7.5*sigma A 155 HEM CAA A 155 HEM CBA A 155 HEM CGA 114.72 92.45 22.27 3.00e+00 5.51e+01 7.4*sigma A 35 SER N A 35 SER CA A 35 SER C 111.36 119.40 -8.04 1.09e+00 5.43e+01 7.4*sigma A 85 GLU N A 85 GLU CA A 85 GLU C 111.69 120.71 -9.02 1.23e+00 5.38e+01 7.3*sigma A 38 GLU C A 38 GLU CA A 38 GLU CB 110.88 122.34 -11.46 1.57e+00 5.33e+01 7.3*sigma A 27 ASP N A 27 ASP CA A 27 ASP CB 110.49 98.18 12.31 1.69e+00 5.31e+01 7.3*sigma A 30 ILE N A 30 ILE CA A 30 ILE CB 110.51 102.45 8.06 1.11e+00 5.27e+01 7.3*sigma A 63 LYS N A 63 LYS CA A 63 LYS CB 110.49 98.23 12.26 1.69e+00 5.26e+01 7.3*sigma A 151 TYR C A 151 TYR CA A 151 TYR CB 111.48 125.32 -13.84 1.91e+00 5.25e+01 7.2*sigma A 126 ASP CB A 126 ASP CG A 126 ASP OD2 117.98 128.81 -10.83 1.50e+00 5.21e+01 7.2*sigma A 54 GLU O A 54 GLU C A 55 MET N 122.20 130.85 -8.65 1.21e+00 5.11e+01 7.2*sigma A 107 ILE CA A 107 ILE CB A 107 ILE CG2 110.95 100.37 10.58 1.50e+00 4.97e+01 7.1*sigma A 146 TYR N A 146 TYR CA A 146 TYR C 111.02 102.46 8.56 1.22e+00 4.93e+01 7.0*sigma A 89 LEU O A 89 LEU C A 90 ALA N 122.09 129.66 -7.57 1.08e+00 4.91e+01 7.0*sigma A 141 ASP CB A 141 ASP CG A 141 ASP OD1 117.98 128.47 -10.48 1.50e+00 4.89e+01 7.0*sigma A 151 TYR N A 151 TYR CA A 151 TYR C 109.95 99.91 10.04 1.44e+00 4.86e+01 7.0*sigma A 75 ILE CA A 75 ILE CB A 75 ILE CG2 110.95 100.56 10.39 1.50e+00 4.80e+01 6.9*sigma A 71 ALA C A 72 LEU N A 72 LEU CA 120.79 130.38 -9.59 1.39e+00 4.76e+01 6.9*sigma A 30 ILE O A 30 ILE C A 31 ARG N 121.94 128.82 -6.88 1.00e+00 4.74e+01 6.9*sigma A 155 HEM C3C A 155 HEM CAC A 155 HEM CBC 127.11 106.47 20.64 3.00e+00 4.73e+01 6.9*sigma A 34 LYS N A 34 LYS CA A 34 LYS CB 110.07 100.16 9.91 1.45e+00 4.67e+01 6.8*sigma A 50 LYS N A 50 LYS CA A 50 LYS C 112.45 121.92 -9.47 1.39e+00 4.64e+01 6.8*sigma A 39 THR N A 39 THR CA A 39 THR CB 110.06 120.24 -10.18 1.50e+00 4.60e+01 6.8*sigma A 53 ALA N A 53 ALA CA A 53 ALA CB 109.82 120.13 -10.31 1.52e+00 4.60e+01 6.8*sigma A 58 SER N A 58 SER CA A 58 SER C 110.10 120.16 -10.06 1.49e+00 4.56e+01 6.8*sigma A 59 GLU N A 59 GLU CA A 59 GLU C 112.23 120.74 -8.51 1.26e+00 4.56e+01 6.8*sigma A 101 ILE O A 101 ILE C A 102 LYS N 122.57 131.01 -8.44 1.25e+00 4.56e+01 6.7*sigma A 122 ASP N A 122 ASP CA A 122 ASP CB 110.22 99.84 10.38 1.54e+00 4.55e+01 6.7*sigma A 98 LYS C A 99 ILE N A 99 ILE CA 122.60 127.18 -4.58 6.80e-01 4.53e+01 6.7*sigma A 26 GLN N A 26 GLN CA A 26 GLN C 111.02 102.84 8.18 1.22e+00 4.50e+01 6.7*sigma A 142 ILE C A 142 ILE CA A 142 ILE CB 112.22 102.97 9.25 1.38e+00 4.49e+01 6.7*sigma A 81 HIS N A 81 HIS CA A 81 HIS CB 110.45 118.86 -8.41 1.26e+00 4.45e+01 6.7*sigma A 36 HIS CA A 36 HIS C A 37 PRO N 117.89 111.13 6.76 1.02e+00 4.39e+01 6.6*sigma A 134 ALA C A 134 ALA CA A 134 ALA CB 110.74 121.71 -10.97 1.66e+00 4.37e+01 6.6*sigma A 129 GLY O A 129 GLY C A 130 ALA N 122.19 128.53 -6.34 9.60e-01 4.36e+01 6.6*sigma A 12 HIS C A 13 VAL N A 13 VAL CA 120.56 128.84 -8.28 1.26e+00 4.32e+01 6.6*sigma A 16 LYS C A 16 LYS CA A 16 LYS CB 110.90 121.27 -10.37 1.58e+00 4.31e+01 6.6*sigma A 39 THR C A 39 THR CA A 39 THR CB 110.68 99.53 11.15 1.70e+00 4.30e+01 6.6*sigma A 104 LEU C A 104 LEU CA A 104 LEU CB 110.68 121.77 -11.09 1.70e+00 4.25e+01 6.5*sigma A 127 ALA CA A 127 ALA C A 127 ALA O 120.70 127.39 -6.69 1.03e+00 4.22e+01 6.5*sigma A 138 PHE CA A 138 PHE C A 139 ARG N 117.30 109.79 7.51 1.16e+00 4.20e+01 6.5*sigma A 39 THR N A 39 THR CA A 39 THR C 111.33 119.16 -7.83 1.21e+00 4.19e+01 6.5*sigma A 31 ARG O A 31 ARG C A 32 LEU N 122.08 128.98 -6.90 1.07e+00 4.16e+01 6.4*sigma A 127 ALA N A 127 ALA CA A 127 ALA CB 110.07 100.73 9.34 1.45e+00 4.15e+01 6.4*sigma A 38 GLU C A 39 THR N A 39 THR CA 120.38 129.19 -8.81 1.37e+00 4.14e+01 6.4*sigma A 99 ILE CA A 99 ILE CB A 99 ILE CG2 110.95 101.34 9.62 1.50e+00 4.11e+01 6.4*sigma A 70 THR C A 71 ALA N A 71 ALA CA 120.44 128.77 -8.33 1.30e+00 4.10e+01 6.4*sigma A 127 ALA N A 127 ALA CA A 127 ALA C 111.14 118.05 -6.91 1.08e+00 4.09e+01 6.4*sigma A 115 LEU CA A 115 LEU C A 116 HIS N 117.07 109.84 7.23 1.14e+00 4.02e+01 6.3*sigma A 142 ILE N A 142 ILE CA A 142 ILE C 110.72 104.33 6.39 1.01e+00 4.01e+01 6.3*sigma A 116 HIS N A 116 HIS CA A 116 HIS CB 110.49 121.16 -10.67 1.69e+00 3.98e+01 6.3*sigma A 136 GLU C A 136 GLU CA A 136 GLU CB 110.63 98.97 11.66 1.85e+00 3.97e+01 6.3*sigma A 65 GLY N A 65 GLY CA A 65 GLY C 112.83 105.16 7.67 1.22e+00 3.96e+01 6.3*sigma A 12 HIS N A 12 HIS CA A 12 HIS CB 110.16 100.86 9.30 1.48e+00 3.95e+01 6.3*sigma A 34 LYS C A 34 LYS CA A 34 LYS CB 110.90 120.83 -9.93 1.58e+00 3.95e+01 6.3*sigma A 14 TRP CD2 A 14 TRP CE3 A 14 TRP CZ3 118.81 109.42 9.39 1.50e+00 3.92e+01 6.3*sigma A 81 HIS N A 81 HIS CA A 81 HIS C 110.68 102.02 8.66 1.39e+00 3.89e+01 6.2*sigma A 69 LEU C A 69 LEU CA A 69 LEU CB 110.68 121.23 -10.55 1.70e+00 3.85e+01 6.2*sigma A 47 LYS C A 47 LYS CA A 47 LYS CB 110.74 100.54 10.20 1.66e+00 3.77e+01 6.1*sigma A 117 SER N A 117 SER CA A 117 SER CB 110.49 120.87 -10.38 1.69e+00 3.77e+01 6.1*sigma A 47 LYS O A 47 LYS C A 48 HIS N 122.11 129.17 -7.06 1.15e+00 3.77e+01 6.1*sigma A 76 LEU N A 76 LEU CA A 76 LEU CB 110.49 100.19 10.30 1.69e+00 3.72e+01 6.1*sigma A 60 ASP CB A 60 ASP CG A 60 ASP OD2 117.98 127.12 -9.13 1.50e+00 3.71e+01 6.1*sigma A 142 ILE CA A 142 ILE CB A 142 ILE CG2 110.95 101.86 9.09 1.50e+00 3.67e+01 6.1*sigma A 74 ALA CA A 74 ALA C A 75 ILE N 116.97 109.70 7.27 1.20e+00 3.67e+01 6.1*sigma A 101 ILE CA A 101 ILE CB A 101 ILE CG2 110.95 101.88 9.07 1.50e+00 3.66e+01 6.0*sigma A 4 GLU C A 4 GLU CA A 4 GLU CB 110.92 101.31 9.61 1.59e+00 3.65e+01 6.0*sigma A 67 THR O A 67 THR C A 68 VAL N 122.08 128.54 -6.46 1.07e+00 3.64e+01 6.0*sigma A 21 VAL CA A 21 VAL C A 22 ALA N 116.58 109.66 6.92 1.15e+00 3.62e+01 6.0*sigma A 11 LEU N A 11 LEU CA A 11 LEU CB 110.16 119.04 -8.88 1.48e+00 3.60e+01 6.0*sigma A 31 ARG N A 31 ARG CA A 31 ARG CB 109.82 118.92 -9.10 1.52e+00 3.58e+01 6.0*sigma A 44 ASP N A 44 ASP CA A 44 ASP CB 110.12 118.91 -8.79 1.47e+00 3.58e+01 6.0*sigma A 141 ASP N A 141 ASP CA A 141 ASP C 111.28 117.77 -6.49 1.09e+00 3.54e+01 6.0*sigma A 140 LYS C A 140 LYS CA A 140 LYS CB 110.84 120.65 -9.81 1.66e+00 3.49e+01 5.9*sigma A 153 GLY N A 153 GLY CA A 153 GLY C 111.29 120.13 -8.84 1.50e+00 3.47e+01 5.9*sigma A 53 ALA O A 53 ALA C A 54 GLU N 122.08 128.37 -6.29 1.07e+00 3.46e+01 5.9*sigma A 35 SER O A 35 SER C A 36 HIS N 122.15 128.85 -6.70 1.14e+00 3.45e+01 5.9*sigma A 138 PHE N A 138 PHE CA A 138 PHE CB 110.12 101.50 8.62 1.47e+00 3.44e+01 5.9*sigma A 43 PHE CA A 43 PHE C A 43 PHE O 120.54 126.57 -6.03 1.04e+00 3.36e+01 5.8*sigma A 133 LYS N A 133 LYS CA A 133 LYS C 111.02 103.95 7.07 1.22e+00 3.35e+01 5.8*sigma A 105 GLU OE1 A 105 GLU CD A 105 GLU OE2 123.50 134.03 -10.54 1.82e+00 3.35e+01 5.8*sigma A 109 GLU O A 109 GLU C A 110 ALA N 122.59 130.28 -7.69 1.33e+00 3.34e+01 5.8*sigma A 100 PRO C A 100 PRO CA A 100 PRO CB 111.46 118.92 -7.46 1.29e+00 3.34e+01 5.8*sigma A 67 THR CA A 67 THR C A 67 THR O 121.07 114.72 6.35 1.10e+00 3.33e+01 5.8*sigma A 65 GLY CA A 65 GLY C A 66 VAL N 117.02 111.38 5.64 9.80e-01 3.31e+01 5.8*sigma A 111 ILE CA A 111 ILE CB A 111 ILE CG2 110.95 102.32 8.63 1.50e+00 3.31e+01 5.8*sigma A 148 GLU CA A 148 GLU C A 149 LEU N 116.84 107.04 9.80 1.71e+00 3.28e+01 5.7*sigma A 76 LEU C A 76 LEU CA A 76 LEU CB 110.42 121.81 -11.39 1.99e+00 3.27e+01 5.7*sigma A 78 LYS N A 78 LYS CA A 78 LYS CB 110.42 101.16 9.26 1.62e+00 3.27e+01 5.7*sigma A 43 PHE C A 44 ASP N A 44 ASP CA 120.28 127.93 -7.65 1.34e+00 3.26e+01 5.7*sigma A 30 ILE CA A 30 ILE CB A 30 ILE CG2 110.95 102.46 8.49 1.50e+00 3.20e+01 5.7*sigma A 59 GLU CA A 59 GLU C A 59 GLU O 119.79 126.46 -6.67 1.18e+00 3.19e+01 5.7*sigma A 87 LYS C A 87 LYS CA A 87 LYS CB 110.17 121.26 -11.09 1.97e+00 3.17e+01 5.6*sigma A 122 ASP CB A 122 ASP CG A 122 ASP OD2 117.98 126.41 -8.43 1.50e+00 3.16e+01 5.6*sigma A 107 ILE N A 107 ILE CA A 107 ILE CB 111.23 120.48 -9.25 1.65e+00 3.15e+01 5.6*sigma A 3 SER O A 3 SER C A 4 GLU N 122.82 129.97 -7.15 1.28e+00 3.12e+01 5.6*sigma A 67 THR N A 67 THR CA A 67 THR C 111.02 104.22 6.80 1.22e+00 3.11e+01 5.6*sigma A 14 TRP NE1 A 14 TRP CE2 A 14 TRP CZ2 130.29 121.94 8.35 1.50e+00 3.10e+01 5.6*sigma A 2 LEU C A 2 LEU CA A 2 LEU CB 109.84 101.54 8.30 1.50e+00 3.06e+01 5.5*sigma A 68 VAL CA A 68 VAL C A 69 LEU N 116.75 110.49 6.26 1.14e+00 3.02e+01 5.5*sigma A 33 PHE C A 34 LYS N A 34 LYS CA 120.44 127.89 -7.45 1.36e+00 3.00e+01 5.5*sigma A 80 GLY N A 80 GLY CA A 80 GLY C 114.25 121.35 -7.10 1.30e+00 2.98e+01 5.5*sigma A 99 ILE O A 99 ILE C A 100 PRO N 121.55 117.68 3.87 7.10e-01 2.98e+01 5.5*sigma A 18 GLU OE1 A 18 GLU CD A 18 GLU OE2 123.50 133.37 -9.87 1.82e+00 2.94e+01 5.4*sigma A 55 MET N A 55 MET CA A 55 MET CB 110.49 101.41 9.08 1.69e+00 2.89e+01 5.4*sigma A 29 LEU O A 29 LEU C A 30 ILE N 122.08 127.82 -5.74 1.07e+00 2.88e+01 5.4*sigma A 15 ALA N A 15 ALA CA A 15 ALA CB 110.49 119.56 -9.07 1.69e+00 2.88e+01 5.4*sigma A 29 LEU CA A 29 LEU CB A 29 LEU CG 115.97 124.00 -8.03 1.50e+00 2.87e+01 5.4*sigma A 11 LEU CA A 11 LEU C A 12 HIS N 117.39 110.78 6.61 1.24e+00 2.84e+01 5.3*sigma A 112 ILE CA A 112 ILE CB A 112 ILE CG2 110.95 102.96 7.99 1.50e+00 2.84e+01 5.3*sigma A 27 ASP CB A 27 ASP CG A 27 ASP OD1 117.98 125.88 -7.89 1.50e+00 2.77e+01 5.3*sigma A 97 HIS N A 97 HIS CA A 97 HIS CB 110.06 117.92 -7.86 1.50e+00 2.75e+01 5.2*sigma A 36 HIS C A 36 HIS CA A 36 HIS CB 111.20 120.66 -9.46 1.81e+00 2.73e+01 5.2*sigma A 4 GLU N A 4 GLU CA A 4 GLU C 111.02 104.65 6.37 1.22e+00 2.72e+01 5.2*sigma A 125 ALA CA A 125 ALA C A 126 ASP N 117.22 111.12 6.10 1.17e+00 2.72e+01 5.2*sigma A 44 ASP C A 44 ASP CA A 44 ASP CB 110.79 102.13 8.66 1.66e+00 2.72e+01 5.2*sigma A 96 LYS C A 97 HIS N A 97 HIS CA 120.38 127.49 -7.11 1.37e+00 2.70e+01 5.2*sigma A 94 ALA N A 94 ALA CA A 94 ALA CB 110.07 117.60 -7.53 1.45e+00 2.69e+01 5.2*sigma A 128 GLN N A 128 GLN CA A 128 GLN C 111.11 117.32 -6.21 1.20e+00 2.67e+01 5.2*sigma A 100 PRO N A 100 PRO CA A 100 PRO C 111.14 119.21 -8.07 1.56e+00 2.67e+01 5.2*sigma A 20 ASP N A 20 ASP CA A 20 ASP CB 111.96 120.97 -9.01 1.75e+00 2.65e+01 5.1*sigma A 59 GLU CA A 59 GLU C A 60 ASP N 117.82 110.52 7.30 1.42e+00 2.64e+01 5.1*sigma A 112 ILE CG1 A 112 ILE CB A 112 ILE CG2 111.73 119.43 -7.70 1.50e+00 2.64e+01 5.1*sigma A 104 LEU N A 104 LEU CA A 104 LEU C 111.33 105.12 6.21 1.21e+00 2.64e+01 5.1*sigma A 138 PHE N A 138 PHE CA A 138 PHE C 111.28 105.71 5.57 1.09e+00 2.61e+01 5.1*sigma A 122 ASP C A 122 ASP CA A 122 ASP CB 110.63 120.07 -9.44 1.85e+00 2.61e+01 5.1*sigma A 28 ILE CA A 28 ILE CB A 28 ILE CG2 110.95 103.39 7.56 1.50e+00 2.54e+01 5.0*sigma A 85 GLU CA A 85 GLU C A 85 GLU O 120.24 125.83 -5.59 1.11e+00 2.54e+01 5.0*sigma A 69 LEU N A 69 LEU CA A 69 LEU CB 110.06 102.51 7.55 1.50e+00 2.53e+01 5.0*sigma A 46 PHE C A 47 LYS N A 47 LYS CA 120.82 128.36 -7.54 1.50e+00 2.53e+01 5.0*sigma A 140 LYS O A 140 LYS C A 141 ASP N 122.20 128.26 -6.06 1.21e+00 2.51e+01 5.0*sigma A 138 PHE O A 138 PHE C A 139 ARG N 122.12 127.41 -5.29 1.06e+00 2.49e+01 5.0*sigma A 40 LEU N A 40 LEU CA A 40 LEU CB 110.20 102.76 7.44 1.49e+00 2.49e+01 5.0*sigma A 155 HEM C2D A 155 HEM C3D A 155 HEM CAD 125.99 133.47 -7.48 1.50e+00 2.49e+01 5.0*sigma A 130 ALA O A 130 ALA C A 131 MET N 122.08 127.41 -5.33 1.07e+00 2.49e+01 5.0*sigma A 7 TRP N A 7 TRP CA A 7 TRP CB 110.01 117.22 -7.21 1.45e+00 2.47e+01 5.0*sigma A 98 LYS N A 98 LYS CA A 98 LYS C 111.74 118.45 -6.71 1.35e+00 2.47e+01 5.0*sigma A 155 HEM C2A A 155 HEM C1A A 155 HEM NA 108.74 116.19 -7.44 1.50e+00 2.46e+01 5.0*sigma A 105 GLU N A 105 GLU CA A 105 GLU C 111.03 105.53 5.50 1.11e+00 2.45e+01 5.0*sigma A 132 ASN C A 132 ASN CA A 132 ASN CB 110.88 118.65 -7.77 1.57e+00 2.45e+01 5.0*sigma A 21 VAL CA A 21 VAL CB A 21 VAL CG1 111.83 119.25 -7.42 1.50e+00 2.45e+01 4.9*sigma A 105 GLU CG A 105 GLU CD A 105 GLU OE1 118.25 103.46 14.79 3.00e+00 2.43e+01 4.9*sigma A 119 HIS C A 120 PRO N A 120 PRO CA 119.84 126.00 -6.16 1.25e+00 2.43e+01 4.9*sigma A 99 ILE CA A 99 ILE C A 99 ILE O 119.12 121.88 -2.76 5.60e-01 2.43e+01 4.9*sigma A 69 LEU O A 69 LEU C A 70 THR N 122.12 127.34 -5.22 1.06e+00 2.43e+01 4.9*sigma A 79 LYS N A 79 LYS CA A 79 LYS CB 111.62 104.58 7.04 1.43e+00 2.43e+01 4.9*sigma A 24 HIS N A 24 HIS CA A 24 HIS C 111.11 117.02 -5.91 1.20e+00 2.42e+01 4.9*sigma A 84 ALA C A 84 ALA CA A 84 ALA CB 110.84 119.00 -8.16 1.66e+00 2.42e+01 4.9*sigma A 61 LEU N A 61 LEU CA A 61 LEU C 111.02 105.04 5.98 1.22e+00 2.40e+01 4.9*sigma A 55 MET C A 55 MET CA A 55 MET CB 110.42 120.14 -9.72 1.99e+00 2.39e+01 4.9*sigma A 46 PHE N A 46 PHE CA A 46 PHE CB 110.90 117.39 -6.49 1.33e+00 2.38e+01 4.9*sigma A 86 LEU O A 86 LEU C A 87 LYS N 122.12 127.29 -5.17 1.06e+00 2.38e+01 4.9*sigma A 142 ILE CA A 142 ILE C A 143 ALA N 117.28 111.64 5.64 1.16e+00 2.37e+01 4.9*sigma A 141 ASP CA A 141 ASP C A 142 ILE N 117.30 111.67 5.63 1.16e+00 2.36e+01 4.9*sigma A 14 TRP CE3 A 14 TRP CZ3 A 14 TRP CH2 121.23 128.48 -7.26 1.50e+00 2.34e+01 4.8*sigma A 155 HEM C3A A 155 HEM C2A A 155 HEM CAA 125.99 133.24 -7.25 1.50e+00 2.34e+01 4.8*sigma A 93 HIS CA A 93 HIS C A 93 HIS O 120.55 115.45 5.10 1.06e+00 2.32e+01 4.8*sigma A 72 LEU C A 73 GLY N A 73 GLY CA 119.94 125.26 -5.32 1.11e+00 2.30e+01 4.8*sigma A 88 PRO N A 88 PRO CD A 88 PRO CG 102.89 110.07 -7.18 1.50e+00 2.29e+01 4.8*sigma A 41 GLU N A 41 GLU CA A 41 GLU CB 110.49 118.58 -8.09 1.69e+00 2.29e+01 4.8*sigma A 30 ILE CA A 30 ILE C A 31 ARG N 116.75 111.30 5.45 1.14e+00 2.28e+01 4.8*sigma A 137 LEU C A 138 PHE N A 138 PHE CA 120.28 126.68 -6.40 1.34e+00 2.28e+01 4.8*sigma A 25 GLY O A 25 GLY C A 26 GLN N 122.13 126.85 -4.72 9.90e-01 2.28e+01 4.8*sigma A 79 LYS N A 79 LYS CA A 79 LYS C 111.30 117.78 -6.48 1.36e+00 2.27e+01 4.8*sigma A 136 GLU CA A 136 GLU CB A 136 GLU CG 113.29 120.96 -7.67 1.61e+00 2.27e+01 4.8*sigma A 132 ASN N A 132 ASN CA A 132 ASN CB 110.01 103.12 6.89 1.45e+00 2.25e+01 4.7*sigma A 26 GLN CB A 26 GLN CG A 26 GLN CD 113.27 120.38 -7.11 1.50e+00 2.25e+01 4.7*sigma A 38 GLU N A 38 GLU CA A 38 GLU C 111.07 116.14 -5.07 1.07e+00 2.25e+01 4.7*sigma A 78 LYS CA A 78 LYS C A 78 LYS O 119.12 125.33 -6.21 1.31e+00 2.25e+01 4.7*sigma A 66 VAL C A 66 VAL CA A 66 VAL CB 111.70 105.64 6.06 1.28e+00 2.24e+01 4.7*sigma A 141 ASP N A 141 ASP CA A 141 ASP CB 110.12 103.20 6.92 1.47e+00 2.22e+01 4.7*sigma A 148 GLU O A 148 GLU C A 149 LEU N 122.59 128.85 -6.26 1.33e+00 2.21e+01 4.7*sigma A 128 GLN CA A 128 GLN C A 129 GLY N 116.97 111.33 5.64 1.20e+00 2.21e+01 4.7*sigma A 99 ILE CG1 A 99 ILE CB A 99 ILE CG2 111.73 118.78 -7.05 1.50e+00 2.21e+01 4.7*sigma A 107 ILE C A 107 ILE CA A 107 ILE CB 111.29 119.00 -7.71 1.64e+00 2.21e+01 4.7*sigma A 56 LYS O A 56 LYS C A 57 ALA N 122.22 127.70 -5.48 1.17e+00 2.20e+01 4.7*sigma A 11 LEU O A 11 LEU C A 12 HIS N 122.15 127.48 -5.33 1.14e+00 2.18e+01 4.7*sigma A 44 ASP CB A 44 ASP CG A 44 ASP OD1 117.98 124.99 -7.01 1.50e+00 2.18e+01 4.7*sigma A 52 GLU N A 52 GLU CA A 52 GLU C 111.36 106.27 5.09 1.09e+00 2.18e+01 4.7*sigma A 135 LEU CA A 135 LEU C A 135 LEU O 120.82 125.71 -4.89 1.05e+00 2.17e+01 4.7*sigma A 32 LEU N A 32 LEU CA A 32 LEU CB 110.01 116.71 -6.70 1.45e+00 2.14e+01 4.6*sigma A 51 THR N A 51 THR CA A 51 THR CB 111.05 104.13 6.92 1.50e+00 2.13e+01 4.6*sigma A 69 LEU N A 69 LEU CA A 69 LEU C 111.33 105.76 5.57 1.21e+00 2.12e+01 4.6*sigma A 134 ALA N A 134 ALA CA A 134 ALA CB 109.78 102.31 7.47 1.63e+00 2.10e+01 4.6*sigma A 75 ILE CG1 A 75 ILE CB A 75 ILE CG2 111.73 118.58 -6.85 1.50e+00 2.09e+01 4.6*sigma A 119 HIS CA A 119 HIS C A 120 PRO N 117.57 113.60 3.97 8.70e-01 2.09e+01 4.6*sigma A 8 GLN C A 9 LEU N A 9 LEU CA 120.44 126.35 -5.91 1.30e+00 2.06e+01 4.5*sigma A 141 ASP OD1 A 141 ASP CG A 141 ASP OD2 124.03 115.76 8.27 1.82e+00 2.06e+01 4.5*sigma A 85 GLU OE1 A 85 GLU CD A 85 GLU OE2 123.50 131.75 -8.26 1.82e+00 2.06e+01 4.5*sigma A 117 SER C A 117 SER CA A 117 SER CB 110.42 119.43 -9.01 1.99e+00 2.05e+01 4.5*sigma A 110 ALA N A 110 ALA CA A 110 ALA CB 110.49 102.84 7.65 1.69e+00 2.05e+01 4.5*sigma A 20 ASP C A 20 ASP CA A 20 ASP CB 111.86 119.41 -7.55 1.67e+00 2.04e+01 4.5*sigma A 13 VAL N A 13 VAL CA A 13 VAL C 110.42 106.09 4.33 9.60e-01 2.04e+01 4.5*sigma A 99 ILE N A 99 ILE CA A 99 ILE CB 111.20 106.19 5.01 1.11e+00 2.03e+01 4.5*sigma A 14 TRP CE2 A 14 TRP CZ2 A 14 TRP CH2 117.42 110.65 6.76 1.50e+00 2.03e+01 4.5*sigma A 54 GLU CA A 54 GLU C A 54 GLU O 121.02 115.75 5.27 1.17e+00 2.03e+01 4.5*sigma A 17 VAL C A 18 GLU N A 18 GLU CA 120.72 128.24 -7.52 1.67e+00 2.03e+01 4.5*sigma A 100 PRO CA A 100 PRO C A 100 PRO O 121.34 116.21 5.13 1.14e+00 2.02e+01 4.5*sigma A 75 ILE CA A 75 ILE C A 76 LEU N 116.89 111.90 4.99 1.11e+00 2.02e+01 4.5*sigma A 44 ASP CA A 44 ASP C A 45 ARG N 117.30 112.09 5.21 1.16e+00 2.02e+01 4.5*sigma A 116 HIS C A 116 HIS CA A 116 HIS CB 110.42 119.34 -8.92 1.99e+00 2.01e+01 4.5*sigma A 23 GLY N A 23 GLY CA A 23 GLY C 113.18 102.58 10.60 2.37e+00 2.00e+01 4.5*sigma A 41 GLU OE1 A 41 GLU CD A 41 GLU OE2 123.50 131.64 -8.14 1.82e+00 2.00e+01 4.5*sigma A 85 GLU CG A 85 GLU CD A 85 GLU OE2 118.25 104.90 13.35 3.00e+00 1.98e+01 4.5*sigma A 55 MET O A 55 MET C A 56 LYS N 122.59 128.50 -5.91 1.33e+00 1.98e+01 4.4*sigma A 32 LEU C A 33 PHE N A 33 PHE CA 120.28 126.23 -5.95 1.34e+00 1.97e+01 4.4*sigma A 86 LEU CA A 86 LEU CB A 86 LEU CG 115.97 122.63 -6.65 1.50e+00 1.97e+01 4.4*sigma A 112 ILE N A 112 ILE CA A 112 ILE CB 110.77 102.74 8.03 1.81e+00 1.97e+01 4.4*sigma A 40 LEU N A 40 LEU CA A 40 LEU C 111.69 106.28 5.41 1.23e+00 1.93e+01 4.4*sigma A 126 ASP OD1 A 126 ASP CG A 126 ASP OD2 124.03 116.04 7.99 1.82e+00 1.93e+01 4.4*sigma A 132 ASN CB A 132 ASN CG A 132 ASN ND2 117.18 124.28 -7.10 1.62e+00 1.92e+01 4.4*sigma A 4 GLU OE1 A 4 GLU CD A 4 GLU OE2 123.50 131.47 -7.97 1.82e+00 1.92e+01 4.4*sigma A 114 VAL C A 115 LEU N A 115 LEU CA 120.44 126.13 -5.69 1.30e+00 1.92e+01 4.4*sigma A 143 ALA C A 143 ALA CA A 143 ALA CB 110.88 117.75 -6.87 1.57e+00 1.92e+01 4.4*sigma A 62 LYS N A 62 LYS CA A 62 LYS C 110.80 101.50 9.30 2.13e+00 1.91e+01 4.4*sigma A 2 LEU CA A 2 LEU C A 3 SER N 115.91 110.30 5.61 1.29e+00 1.89e+01 4.3*sigma A 61 LEU CA A 61 LEU C A 62 LYS N 116.79 111.23 5.56 1.28e+00 1.89e+01 4.3*sigma A 155 HEM ND A 155 HEM C4D A 155 HEM C3D 108.74 115.20 -6.45 1.50e+00 1.85e+01 4.3*sigma A 108 SER C A 108 SER CA A 108 SER CB 110.42 101.86 8.56 1.99e+00 1.85e+01 4.3*sigma A 103 TYR CA A 103 TYR C A 104 LEU N 117.17 112.10 5.07 1.18e+00 1.85e+01 4.3*sigma A 132 ASN O A 132 ASN C A 133 LYS N 122.07 126.44 -4.37 1.03e+00 1.80e+01 4.2*sigma A 59 GLU OE1 A 59 GLU CD A 59 GLU OE2 123.50 131.21 -7.71 1.82e+00 1.79e+01 4.2*sigma A 136 GLU C A 137 LEU N A 137 LEU CA 120.44 125.94 -5.50 1.30e+00 1.79e+01 4.2*sigma A 21 VAL CA A 21 VAL C A 21 VAL O 121.41 125.79 -4.38 1.04e+00 1.77e+01 4.2*sigma A 6 GLU CA A 6 GLU CB A 6 GLU CG 113.29 120.07 -6.78 1.61e+00 1.77e+01 4.2*sigma A 38 GLU OE1 A 38 GLU CD A 38 GLU OE2 123.50 131.11 -7.61 1.82e+00 1.75e+01 4.2*sigma A 139 ARG N A 139 ARG CA A 139 ARG CB 109.91 116.02 -6.11 1.46e+00 1.75e+01 4.2*sigma A 70 THR N A 70 THR CA A 70 THR C 111.07 115.52 -4.45 1.07e+00 1.73e+01 4.2*sigma A 111 ILE O A 111 ILE C A 112 ILE N 121.96 126.44 -4.48 1.08e+00 1.72e+01 4.1*sigma A 28 ILE CG1 A 28 ILE CB A 28 ILE CG2 111.73 117.95 -6.22 1.50e+00 1.72e+01 4.1*sigma A 71 ALA N A 71 ALA CA A 71 ALA C 111.07 106.64 4.43 1.07e+00 1.72e+01 4.1*sigma A 7 TRP C A 7 TRP CA A 7 TRP CB 110.88 117.38 -6.50 1.57e+00 1.71e+01 4.1*sigma A 14 TRP CG A 14 TRP CD2 A 14 TRP CE3 134.33 128.12 6.21 1.50e+00 1.71e+01 4.1*sigma A 10 VAL O A 10 VAL C A 11 LEU N 121.89 125.94 -4.05 9.80e-01 1.71e+01 4.1*sigma A 53 ALA CA A 53 ALA C A 54 GLU N 116.79 111.52 5.27 1.28e+00 1.70e+01 4.1*sigma A 38 GLU O A 38 GLU C A 39 THR N 122.07 117.83 4.24 1.03e+00 1.69e+01 4.1*sigma A 44 ASP OD1 A 44 ASP CG A 44 ASP OD2 124.03 116.60 7.43 1.82e+00 1.67e+01 4.1*sigma A 83 GLU CA A 83 GLU C A 84 ALA N 116.91 111.01 5.90 1.45e+00 1.66e+01 4.1*sigma A 6 GLU N A 6 GLU CA A 6 GLU C 111.28 115.69 -4.41 1.09e+00 1.64e+01 4.0*sigma A 29 LEU C A 30 ILE N A 30 ILE CA 120.60 125.82 -5.22 1.29e+00 1.64e+01 4.0*sigma A 147 LYS C A 147 LYS CA A 147 LYS CB 110.42 118.45 -8.03 1.99e+00 1.63e+01 4.0*sigma A 106 PHE CD1 A 106 PHE CE1 A 106 PHE CZ 120.30 126.34 -6.05 1.50e+00 1.62e+01 4.0*sigma A 3 SER CA A 3 SER C A 3 SER O 121.44 117.09 4.35 1.08e+00 1.62e+01 4.0*sigma A 91 GLN CA A 91 GLN C A 91 GLN O 121.00 116.77 4.23 1.05e+00 1.62e+01 4.0*sigma A 93 HIS O A 93 HIS C A 94 ALA N 122.12 126.38 -4.26 1.06e+00 1.62e+01 4.0*sigma A 136 GLU CG A 136 GLU CD A 136 GLU OE1 118.25 106.20 12.06 3.00e+00 1.61e+01 4.0*sigma A 2 LEU N A 2 LEU CA A 2 LEU CB 109.48 115.70 -6.22 1.55e+00 1.61e+01 4.0*sigma A 116 HIS O A 116 HIS C A 117 SER N 122.59 127.93 -5.34 1.33e+00 1.61e+01 4.0*sigma A 9 LEU N A 9 LEU CA A 9 LEU CB 110.01 115.81 -5.80 1.45e+00 1.60e+01 4.0*sigma Min. delta: 0.003 (Z= 0.001) Max. delta: 44.041 (Z= 22.666) Mean delta: 5.776 (Z= 3.787) ----------Dihedral angles---------- atoms ideal model delta sigma residual deviation A 155 HEM C2B A 155 HEM C3B A 155 HEM CAB A 155 HEM CBB 180.00 -75.59 75.59 5.00e+00 1.80e+02 15.1*sigma A 88 PRO CA A 88 PRO CB A 88 PRO CG A 88 PRO CD 180.00 0.07 59.93 1.00e+01 2.13e+01 6.0*sigma A 45 ARG CB A 45 ARG CG A 45 ARG CD A 45 ARG NE 60.00 -120.52 -59.48 1.00e+01 2.13e+01 5.9*sigma A 120 PRO N A 120 PRO CA A 120 PRO CB A 120 PRO CG -60.00 0.55 59.45 1.00e+01 2.13e+01 5.9*sigma A 140 LYS CB A 140 LYS CG A 140 LYS CD A 140 LYS CE 180.00 120.88 59.12 1.00e+01 2.13e+01 5.9*sigma A 155 HEM C2C A 155 HEM C3C A 155 HEM CAC A 155 HEM CBC 180.00 29.26 -29.26 5.00e+00 4.59e+01 5.9*sigma A 37 PRO CA A 37 PRO CB A 37 PRO CG A 37 PRO CD 180.00 1.49 58.51 1.00e+01 2.13e+01 5.9*sigma A 139 ARG CB A 139 ARG CG A 139 ARG CD A 139 ARG NE 60.00 -118.23 58.23 1.00e+01 2.13e+01 5.8*sigma A 100 PRO CA A 100 PRO CB A 100 PRO CG A 100 PRO CD 180.00 3.12 56.88 1.00e+01 2.12e+01 5.7*sigma A 37 PRO N A 37 PRO CA A 37 PRO CB A 37 PRO CG -60.00 4.45 55.55 1.00e+01 2.10e+01 5.6*sigma A 100 PRO N A 100 PRO CA A 100 PRO CB A 100 PRO CG -60.00 5.27 54.73 1.00e+01 2.09e+01 5.5*sigma A 86 LEU N A 86 LEU CA A 86 LEU CB A 86 LEU CG -60.00 -114.10 54.10 1.00e+01 2.08e+01 5.4*sigma A 88 PRO N A 88 PRO CA A 88 PRO CB A 88 PRO CG -60.00 6.68 53.32 1.00e+01 2.07e+01 5.3*sigma A 88 PRO N A 88 PRO CG A 88 PRO CD A 88 PRO CB 60.00 7.41 52.59 1.00e+01 2.05e+01 5.3*sigma A 37 PRO N A 37 PRO CG A 37 PRO CD A 37 PRO CB 60.00 7.48 52.52 1.00e+01 2.05e+01 5.3*sigma A 136 GLU CA A 136 GLU CB A 136 GLU CG A 136 GLU CD 180.00 -127.49 -52.51 1.00e+01 2.05e+01 5.3*sigma A 18 GLU N A 18 GLU CA A 18 GLU CB A 18 GLU CG -60.00 -127.81 -52.19 1.00e+01 2.05e+01 5.2*sigma A 109 GLU CA A 109 GLU CB A 109 GLU CG A 109 GLU CD 180.00 -7.88 -52.12 1.00e+01 2.04e+01 5.2*sigma A 120 PRO CA A 120 PRO CB A 120 PRO CG A 120 PRO CD 180.00 8.08 51.92 1.00e+01 2.04e+01 5.2*sigma A 47 LYS N A 47 LYS CA A 47 LYS CB A 47 LYS CG -60.00 -8.23 -51.77 1.00e+01 2.04e+01 5.2*sigma A 99 ILE CA A 99 ILE CB A 99 ILE CG1 A 99 ILE CD1 180.00 -8.29 -51.71 1.00e+01 2.03e+01 5.2*sigma A 38 GLU CA A 38 GLU CB A 38 GLU CG A 38 GLU CD 180.00 -110.52 50.52 1.00e+01 2.00e+01 5.1*sigma A 120 PRO CB A 120 PRO N A 120 PRO CA A 120 PRO CD -60.00 9.59 50.41 1.00e+01 2.00e+01 5.0*sigma A 137 LEU CA A 137 LEU CB A 137 LEU CG A 137 LEU CD1 180.00 110.05 -50.05 1.00e+01 1.99e+01 5.0*sigma A 34 LYS CA A 34 LYS CB A 34 LYS CG A 34 LYS CD 180.00 -110.01 50.01 1.00e+01 1.99e+01 5.0*sigma A 69 LEU CA A 69 LEU CB A 69 LEU CG A 69 LEU CD1 180.00 -130.06 -49.94 1.00e+01 1.99e+01 5.0*sigma A 37 PRO CB A 37 PRO N A 37 PRO CA A 37 PRO CD -60.00 10.22 49.78 1.00e+01 1.98e+01 5.0*sigma A 100 PRO N A 100 PRO CG A 100 PRO CD A 100 PRO CB 60.00 10.43 49.57 1.00e+01 1.98e+01 5.0*sigma A 61 LEU CA A 61 LEU CB A 61 LEU CG A 61 LEU CD1 180.00 109.55 -49.55 1.00e+01 1.98e+01 5.0*sigma A 62 LYS N A 62 LYS CA A 62 LYS CB A 62 LYS CG -60.00 -130.92 -49.08 1.00e+01 1.96e+01 4.9*sigma A 104 LEU CA A 104 LEU CB A 104 LEU CG A 104 LEU CD1 180.00 -131.06 -48.94 1.00e+01 1.96e+01 4.9*sigma A 9 LEU CA A 9 LEU CB A 9 LEU CG A 9 LEU CD1 180.00 11.31 48.69 1.00e+01 1.95e+01 4.9*sigma A 37 PRO CA A 37 PRO N A 37 PRO CD A 37 PRO CG 180.00 11.68 48.32 1.00e+01 1.94e+01 4.8*sigma A 88 PRO CB A 88 PRO N A 88 PRO CA A 88 PRO CD -60.00 11.95 48.05 1.00e+01 1.93e+01 4.8*sigma A 100 PRO CB A 100 PRO N A 100 PRO CA A 100 PRO CD -60.00 12.01 47.99 1.00e+01 1.93e+01 4.8*sigma A 4 GLU N A 4 GLU CA A 4 GLU CB A 4 GLU CG -60.00 -132.33 -47.67 1.00e+01 1.92e+01 4.8*sigma A 88 PRO CA A 88 PRO N A 88 PRO CD A 88 PRO CG 180.00 12.79 47.21 1.00e+01 1.90e+01 4.7*sigma A 4 GLU CA A 4 GLU CB A 4 GLU CG A 4 GLU CD 180.00 13.35 46.65 1.00e+01 1.88e+01 4.7*sigma A 85 GLU N A 85 GLU CA A 85 GLU CB A 85 GLU CG -60.00 -13.71 -46.29 1.00e+01 1.87e+01 4.6*sigma A 120 PRO N A 120 PRO CG A 120 PRO CD A 120 PRO CB 60.00 13.83 46.17 1.00e+01 1.87e+01 4.6*sigma A 61 LEU N A 61 LEU CA A 61 LEU CB A 61 LEU CG -60.00 -134.46 -45.54 1.00e+01 1.84e+01 4.6*sigma A 52 GLU CA A 52 GLU CB A 52 GLU CG A 52 GLU CD 180.00 105.50 -45.50 1.00e+01 1.84e+01 4.5*sigma A 100 PRO CA A 100 PRO N A 100 PRO CD A 100 PRO CG 180.00 14.50 45.50 1.00e+01 1.84e+01 4.5*sigma A 120 PRO CA A 120 PRO N A 120 PRO CD A 120 PRO CG 180.00 14.82 45.18 1.00e+01 1.83e+01 4.5*sigma A 9 LEU N A 9 LEU CA A 9 LEU CB A 9 LEU CG -60.00 -104.82 44.82 1.00e+01 1.81e+01 4.5*sigma A 42 LYS CG A 42 LYS CD A 42 LYS CE A 42 LYS NZ 180.00 135.62 44.38 1.00e+01 1.80e+01 4.4*sigma A 105 GLU N A 105 GLU CA A 105 GLU CB A 105 GLU CG -60.00 136.22 43.78 1.00e+01 1.77e+01 4.4*sigma A 117 SER N A 117 SER CA A 117 SER CB A 117 SER OG -60.00 -16.48 -43.52 1.00e+01 1.76e+01 4.4*sigma A 42 LYS CB A 42 LYS CG A 42 LYS CD A 42 LYS CE 180.00 138.43 41.57 1.00e+01 1.67e+01 4.2*sigma A 115 LEU CA A 115 LEU CB A 115 LEU CG A 115 LEU CD1 180.00 -138.74 -41.26 1.00e+01 1.66e+01 4.1*sigma A 87 LYS CA A 87 LYS CB A 87 LYS CG A 87 LYS CD 180.00 139.55 40.45 1.00e+01 1.62e+01 4.0*sigma Min. delta: 0.000 (Z= 0.000) Max. delta: 75.587 (Z= 15.117) Mean delta: 19.692 (Z= 2.060) ----------Chiral volumes---------- atoms ideal model delta sigma residual deviation A 8 GLN CA A 8 GLN N A 8 GLN C A 8 GLN CB 2.55 -0.45 3.00 2.00e-01 2.25e+02 15.0*sigma A 117 SER CA A 117 SER N A 117 SER C A 117 SER CB 2.46 1.18 1.27 2.00e-01 4.06e+01 6.4*sigma A 137 LEU CA A 137 LEU N A 137 LEU C A 137 LEU CB 2.55 1.32 1.23 2.00e-01 3.79e+01 6.2*sigma A 64 HIS CA A 64 HIS N A 64 HIS C A 64 HIS CB 2.51 1.31 1.21 2.00e-01 3.64e+01 6.0*sigma A 11 LEU CA A 11 LEU N A 11 LEU C A 11 LEU CB 2.55 1.35 1.20 2.00e-01 3.60e+01 6.0*sigma A 50 LYS CA A 50 LYS N A 50 LYS C A 50 LYS CB 2.56 1.36 1.20 2.00e-01 3.59e+01 6.0*sigma A 29 LEU CA A 29 LEU N A 29 LEU C A 29 LEU CB 2.55 1.41 1.14 2.00e-01 3.23e+01 5.7*sigma A 95 THR CA A 95 THR N A 95 THR C A 95 THR CB 2.52 1.40 1.12 2.00e-01 3.12e+01 5.6*sigma A 14 TRP CA A 14 TRP N A 14 TRP C A 14 TRP CB 2.53 1.45 1.08 2.00e-01 2.93e+01 5.4*sigma A 114 VAL CA A 114 VAL N A 114 VAL C A 114 VAL CB 2.54 1.48 1.06 2.00e-01 2.83e+01 5.3*sigma A 72 LEU CA A 72 LEU N A 72 LEU C A 72 LEU CB 2.55 1.54 1.01 2.00e-01 2.54e+01 5.0*sigma A 45 ARG CA A 45 ARG N A 45 ARG C A 45 ARG CB 2.56 1.55 1.00 2.00e-01 2.52e+01 5.0*sigma A 97 HIS CA A 97 HIS N A 97 HIS C A 97 HIS CB 2.51 1.52 0.99 2.00e-01 2.46e+01 5.0*sigma A 125 ALA CA A 125 ALA N A 125 ALA C A 125 ALA CB 2.50 1.53 0.97 2.00e-01 2.36e+01 4.9*sigma A 62 LYS CA A 62 LYS N A 62 LYS C A 62 LYS CB 2.56 1.60 0.96 2.00e-01 2.30e+01 4.8*sigma A 87 LYS CA A 87 LYS N A 87 LYS C A 87 LYS CB 2.56 1.61 0.95 2.00e-01 2.26e+01 4.8*sigma A 46 PHE CA A 46 PHE N A 46 PHE C A 46 PHE CB 2.53 1.61 0.92 2.00e-01 2.12e+01 4.6*sigma A 126 ASP CA A 126 ASP N A 126 ASP C A 126 ASP CB 2.44 1.53 0.91 2.00e-01 2.09e+01 4.6*sigma A 83 GLU CA A 83 GLU N A 83 GLU C A 83 GLU CB 2.55 1.64 0.91 2.00e-01 2.08e+01 4.6*sigma A 40 LEU CA A 40 LEU N A 40 LEU C A 40 LEU CB 2.55 3.45 -0.91 2.00e-01 2.05e+01 4.5*sigma A 107 ILE CA A 107 ILE N A 107 ILE C A 107 ILE CB 2.55 1.65 0.90 2.00e-01 2.03e+01 4.5*sigma A 10 VAL CA A 10 VAL N A 10 VAL C A 10 VAL CB 2.54 1.70 0.84 2.00e-01 1.75e+01 4.2*sigma A 37 PRO CA A 37 PRO N A 37 PRO C A 37 PRO CB 2.53 1.72 0.81 2.00e-01 1.64e+01 4.0*sigma Min. delta: 0.001 Max. delta: 3.001 Mean delta: 0.540 ----------Planar groups---------- All restrained atoms within 4.0 sigma of ideal values. Min. delta: 0.000 Max. delta: 0.050 Mean delta: 0.016 ============================ Molprobity validation ============================ Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.048 0.272 1295 Z= 3.755 Angle : 5.776 44.041 1753 Z= 3.787 Chirality : 0.540 3.001 182 Planarity : 0.016 0.050 222 Dihedral : 19.692 75.587 624 Min Nonbonded Distance : 1.008 Molprobity Statistics. All-atom Clashscore : 39.68 Ramachandran Plot: Outliers : 3.31 % Allowed : 20.53 % Favored : 76.16 % Rotamer: Outliers : 19.20 % Allowed : 20.80 % Favored : 60.00 % Cbeta Deviations : 69.72 % 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: -6.21 (0.45), residues: 151 helix: -3.94 (0.30), residues: 118 sheet: None (None), residues: 0 loop : -3.63 (0.87), residues: 33 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.033 0.004 ARG A 118 TYR 0.051 0.022 TYR A 146 PHE 0.065 0.025 PHE A 138 TRP 0.058 0.027 TRP A 14 HIS 0.048 0.015 HIS A 64 Details of bonding type rmsd covalent geometry : bond 0.04820 ( 1294) covalent geometry : angle 5.77616 ( 1753) Misc. bond : bond 0.08709 ( 1) ----------Asn/Gln/His flips---------- A 8 GLN A 82 HIS A 91 GLN =================================== Summary =================================== Ramachandran outliers = 3.31 % favored = 76.16 % Rotamer outliers = 19.20 % C-beta deviations = 99 Clashscore = 39.68 RMS(bonds) = 0.0482 RMS(angles) = 5.78 MolProbity score = 3.84