Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 3.40 6 7.0 0.47 0 0.7 0.16 2 2.4 0.24 0 16.6 3.24 2 3.41 7 6.4 0.47 0 0.7 0.15 3 2.6 0.27 0 12.7 2.71 3 3.47 7 6.5 0.54 0 0.6 0.17 1 2.9 0.28 0 16.6 3.65 4 3.49 7 6.9 0.48 0 0.7 0.15 2 2.3 0.24 0 14.4 2.55 5 3.51 9 6.8 0.56 0 0.6 0.15 3 3.0 0.28 0 20.0 2.89 6 3.56 8 6.4 0.45 0 0.7 0.16 1 2.4 0.26 0 15.3 3.62 7 3.58 7 6.5 0.54 0 0.6 0.16 2 3.0 0.24 0 14.6 3.84 8 3.60 8 7.0 0.44 0 0.7 0.15 2 2.4 0.25 0 16.7 2.26 9 3.61 9 7.1 0.54 0 0.6 0.16 2 2.9 0.26 0 18.2 3.70 10 3.70 9 7.3 0.56 0 0.6 0.15 3 3.1 0.28 0 15.1 2.70 11 3.71 10 7.9 0.48 0 0.7 0.15 2 2.5 0.25 0 12.3 2.32 12 3.76 10 7.0 0.56 0 0.6 0.16 4 3.5 0.27 0 17.4 2.51 13 3.82 9 8.1 0.49 0 0.7 0.15 2 3.2 0.26 0 13.2 1.97 14 3.83 9 8.0 0.48 0 0.7 0.15 3 2.8 0.23 0 13.7 2.31 15 3.89 10 7.9 0.47 0 0.7 0.16 2 2.8 0.23 1 20.5 6.85 16 4.06 12 8.6 0.48 0 0.6 0.15 1 3.8 0.33 0 24.0 3.92 17 4.07 12 8.0 0.62 0 0.6 0.14 3 2.4 0.28 0 18.9 2.44 18 4.12 12 7.9 0.53 0 0.7 0.15 3 3.2 0.25 1 23.3 6.72 19 4.15 11 8.2 0.47 0 0.7 0.16 2 2.7 0.23 0 15.8 2.49 20 4.19 12 7.9 0.47 0 0.7 0.15 3 2.7 0.26 1 18.9 7.28 Ave 3.75 9 7.4 0.51 0 0.7 0.15 2 2.8 0.26 0 16.9 3.50 +/- 0.25 2 0.7 0.05 0 0.0 0.01 1 0.4 0.02 0 3.2 1.56 Min 3.40 6 6.4 0.44 0 0.6 0.14 1 2.3 0.23 0 12.3 1.97 Max 4.19 12 8.6 0.62 0 0.7 0.17 4 3.8 0.33 1 24.0 7.28 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA LYS+ 73 - HB3 LYS+ 73 2.62 8 0.11 0.27 + + * ++ +++ Upper HA THR 64 - HB THR 64 2.86 2 0.19 0.21 * + Upper HB3 LEU 54 - HN ALA 55 3.64 3 0.10 0.37 + * + Upper HB2 LEU 54 - HN ALA 55 3.64 3 0.11 0.40 + * + Upper HN ASN 38 - HB2 ASN 38 3.21 1 0.02 0.29 * Upper HB VAL 84 - HN GLU- 85 3.48 1 0.02 0.20 * Upper HB2 HIS 75 - HN LYS+ 76 3.67 20 0.27 0.36 ++*+++++++++++++++++ Upper HN VAL 84 - HB VAL 84 3.33 2 0.04 0.36 * + Upper HA LYS+ 73 - HB2 LYS+ 73 2.62 8 0.10 0.27 + + + ++ *++ Upper HA ALA 39 - HN GLU- 40 2.52 1 0.04 0.62 * Upper HN GLU- 85 - HB3 GLU- 85 3.76 1 0.02 0.24 * Upper HA ALA 92 - HN GLU- 93 2.74 1 0.02 0.27 * Upper HB2 CYSZ 56 - HE1 HIS 69 3.70 20 0.24 0.29 ++++*+++++++++++++++ Upper HB2 CYS- 53 - HB3 CYSZ 56 5.79 7 0.20 0.27 + ++ ++ *+ Upper HN GLN 81 - HG3 GLN 81 4.07 1 0.01 0.26 * Upper HB3 CYS- 53 - HG LEU 66 5.34 1 0.07 0.21 * Upper HD2 HIS 75 - HG2 LYS+ 76 3.64 8 0.15 0.28 + + + + + * ++ Upper HN ALA 39 - HN GLU- 40 3.52 1 0.03 0.46 * Upper HA SER 88 - HN GLN 89 3.17 1 0.02 0.47 * Upper HA GLN 89 - HN GLU- 90 2.96 1 0.02 0.32 * Upper HN GLU- 40 - HB3 GLU- 40 3.48 1 0.02 0.21 * Upper HN ASN 38 - HB3 ASN 38 3.21 1 0.07 0.23 * Upper HN ASN 65 - HB3 ASN 65 3.27 1 0.02 0.21 * Upper HA LEU 50 - HN HIS 51 3.39 3 0.13 0.23 + + * Upper HN ILE 61 - HB ILE 61 3.48 1 0.11 0.24 * Upper HN ASP- 42 - HB3 ASP- 42 3.21 1 0.04 0.31 * Upper HN LEU 79 - HB3 LEU 79 3.33 3 0.12 0.20 * + + Upper HN HIS 69 - HN ARG+ 71 4.17 8 0.13 0.38 * + + ++ + ++ Upper HA PRO 43 - HN LEU 45 4.17 2 0.03 0.26 *+ Upper HN ASP- 44 - HN LEU 45 3.17 1 0.02 0.37 * Upper HN VAL 84 - HN GLU- 85 3.76 2 0.03 0.27 + * Upper HN ASP- 36 - HB2 ASP- 36 3.14 1 0.05 0.21 * Upper HN ASP- 36 - HB3 ASP- 36 3.14 1 0.04 0.24 * Upper HG LEU 66 - HN LYS+ 67 4.35 1 0.13 0.21 * Upper HZ PHE 60 - HE1 HIS 69 4.20 10 0.20 0.29 * + + ++ + ++++ Upper HB3 CYS- 53 - HD2 HIS 69 3.30 15 0.22 0.28 +++ +++ +++* ++ ++ + Upper ZN CYSZ 56 - NE2 HIS 75 2.00 20 0.26 0.30 +++++*++++++++++++++ Upper HE1 HIS 69 - QB HIS 75 4.30 20 0.50 0.56 +++++++++*++++++++++ Upper QB PHE 70 - HD2 HIS 75 3.59 1 0.01 0.22 * VdW HN ASP- 36 - CG ASP- 36 2.35 4 0.07 0.23 + + * + VdW HN ASN 38 - CG ASN 38 2.35 1 0.03 0.24 * VdW SG CYS- 53 - HE1 HIS 75 2.60 18 0.23 0.28 ++*++ +++++++++ ++++ VdW SG CYS- 53 - NE2 HIS 75 2.90 19 0.25 0.33 ++ ++++++++++++*++++ VdW SG CYS- 53 - CE1 HIS 75 2.95 4 0.20 0.21 * + + + Angle PHI ALA 55 283.00 303.00 3 2.68 7.28 + + * 39 violated distance constraints. 5 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.35 +/- 0.07 A (0.26..0.48 A) Average heavy atom RMSD to mean : 1.01 +/- 0.10 A (0.78..1.16 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 50..78.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.40 0.65 0.26 0.73 0.36 0.85 0.29 0.75 0.52 0.40 0.65 0.28 0.25 0.51 0.64 0.73 0.80 0.35 0.51 0.41 2 1.44 0.56 0.24 0.63 0.20 0.73 0.26 0.67 0.58 0.36 0.60 0.33 0.29 0.47 0.64 0.60 0.71 0.25 0.47 0.33 3 1.58 1.67 0.53 0.25 0.59 0.48 0.62 0.46 0.27 0.54 0.23 0.57 0.53 0.54 0.65 0.22 0.41 0.53 0.66 0.34 4 1.55 1.49 1.42 0.61 0.24 0.73 0.17 0.66 0.48 0.24 0.54 0.19 0.11 0.44 0.56 0.60 0.68 0.19 0.43 0.27 5 1.76 1.69 1.14 1.36 0.67 0.44 0.69 0.46 0.35 0.59 0.20 0.64 0.59 0.61 0.70 0.17 0.36 0.63 0.71 0.41 6 1.15 1.20 1.23 1.35 1.43 0.77 0.24 0.68 0.61 0.37 0.64 0.34 0.29 0.47 0.66 0.64 0.74 0.26 0.47 0.36 7 1.70 1.61 1.49 1.59 1.53 1.53 0.78 0.21 0.55 0.66 0.43 0.72 0.72 0.53 0.59 0.45 0.29 0.75 0.59 0.48 8 1.57 1.25 1.67 1.21 1.65 1.38 1.29 0.69 0.58 0.29 0.62 0.22 0.19 0.48 0.62 0.68 0.73 0.25 0.42 0.34 9 1.57 1.77 1.35 1.67 1.70 1.56 1.26 1.63 0.51 0.62 0.43 0.64 0.65 0.47 0.58 0.46 0.28 0.71 0.52 0.42 10 1.47 1.60 1.19 1.26 1.14 1.38 1.41 1.44 1.37 0.50 0.25 0.50 0.45 0.54 0.61 0.38 0.49 0.52 0.64 0.33 11 1.62 1.47 1.47 1.03 1.37 1.36 1.54 1.32 1.69 1.48 0.49 0.20 0.24 0.38 0.45 0.60 0.63 0.26 0.36 0.26 12 1.68 1.59 1.19 1.37 1.20 1.50 1.37 1.36 1.31 1.13 1.57 0.54 0.51 0.53 0.61 0.27 0.35 0.56 0.62 0.33 13 1.48 1.14 1.77 1.37 1.79 1.47 1.70 1.24 1.71 1.53 1.38 1.54 0.21 0.37 0.51 0.64 0.66 0.28 0.34 0.28 14 1.29 1.21 1.46 1.23 1.47 1.08 1.42 1.09 1.57 1.16 1.28 1.20 1.14 0.45 0.56 0.60 0.67 0.21 0.45 0.26 15 1.60 1.35 1.55 1.30 1.47 1.39 1.47 1.46 1.59 1.34 1.53 1.48 1.45 1.45 0.42 0.59 0.50 0.48 0.24 0.30 16 1.76 1.70 1.54 1.47 1.66 1.70 1.57 1.44 1.50 1.35 1.46 1.42 1.57 1.41 1.63 0.71 0.60 0.57 0.40 0.45 17 1.87 1.81 1.37 1.52 1.44 1.63 1.55 1.53 1.35 1.29 1.61 1.00 1.63 1.35 1.81 1.33 0.37 0.61 0.71 0.40 18 1.88 1.70 1.40 1.55 1.31 1.61 1.56 1.53 1.52 1.46 1.57 1.09 1.64 1.35 1.60 1.40 1.17 0.71 0.60 0.44 19 1.23 1.16 1.44 1.20 1.64 1.20 1.56 1.29 1.57 1.29 1.54 1.42 1.16 1.21 1.25 1.64 1.77 1.81 0.47 0.31 20 1.54 1.47 1.66 1.46 1.74 1.48 1.25 1.26 1.42 1.55 1.58 1.52 1.54 1.46 1.27 1.69 1.78 1.65 1.32 0.36 mean 1.16 1.06 1.00 0.91 1.07 0.93 1.05 0.93 1.11 0.87 1.02 0.88 1.05 0.78 1.03 1.11 1.10 1.09 0.94 1.08 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.52 +/- 0.20 A (0.25..0.85 A) (heavy): 1.57 +/- 0.20 A (1.15..1.88 A) Structure 2 (bb ): 0.47 +/- 0.18 A (0.20..0.73 A) (heavy): 1.49 +/- 0.22 A (1.14..1.81 A) Structure 3 (bb ): 0.49 +/- 0.14 A (0.22..0.66 A) (heavy): 1.45 +/- 0.18 A (1.14..1.77 A) Structure 4 (bb ): 0.42 +/- 0.20 A (0.11..0.73 A) (heavy): 1.39 +/- 0.16 A (1.03..1.67 A) Structure 5 (bb ): 0.53 +/- 0.18 A (0.17..0.73 A) (heavy): 1.50 +/- 0.21 A (1.14..1.79 A) Structure 6 (bb ): 0.49 +/- 0.19 A (0.20..0.77 A) (heavy): 1.40 +/- 0.17 A (1.08..1.70 A) Structure 7 (bb ): 0.59 +/- 0.18 A (0.21..0.85 A) (heavy): 1.49 +/- 0.13 A (1.25..1.70 A) Structure 8 (bb ): 0.46 +/- 0.21 A (0.17..0.78 A) (heavy): 1.40 +/- 0.17 A (1.09..1.67 A) Structure 9 (bb ): 0.55 +/- 0.15 A (0.21..0.75 A) (heavy): 1.53 +/- 0.15 A (1.26..1.77 A) Structure 10 (bb ): 0.49 +/- 0.11 A (0.25..0.64 A) (heavy): 1.36 +/- 0.14 A (1.13..1.60 A) Structure 11 (bb ): 0.43 +/- 0.15 A (0.20..0.66 A) (heavy): 1.47 +/- 0.15 A (1.03..1.69 A) Structure 12 (bb ): 0.48 +/- 0.15 A (0.20..0.65 A) (heavy): 1.37 +/- 0.19 A (1.00..1.68 A) Structure 13 (bb ): 0.43 +/- 0.18 A (0.19..0.72 A) (heavy): 1.49 +/- 0.21 A (1.14..1.79 A) Structure 14 (bb ): 0.42 +/- 0.19 A (0.11..0.72 A) (heavy): 1.31 +/- 0.14 A (1.08..1.57 A) Structure 15 (bb ): 0.47 +/- 0.08 A (0.24..0.61 A) (heavy): 1.47 +/- 0.14 A (1.25..1.81 A) Structure 16 (bb ): 0.58 +/- 0.09 A (0.40..0.71 A) (heavy): 1.54 +/- 0.13 A (1.33..1.76 A) Structure 17 (bb ): 0.53 +/- 0.17 A (0.17..0.73 A) (heavy): 1.52 +/- 0.24 A (1.00..1.87 A) Structure 18 (bb ): 0.56 +/- 0.17 A (0.28..0.80 A) (heavy): 1.52 +/- 0.20 A (1.09..1.88 A) Structure 19 (bb ): 0.45 +/- 0.19 A (0.19..0.75 A) (heavy): 1.41 +/- 0.21 A (1.16..1.81 A) Structure 20 (bb ): 0.51 +/- 0.13 A (0.24..0.71 A) (heavy): 1.51 +/- 0.16 A (1.25..1.78 A) Mean structure (bb ): 0.35 +/- 0.07 A (0.26..0.48 A) (heavy): 1.01 +/- 0.10 A (0.78..1.16 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 8.60 8.46 0.00 0.00 37 PRO : 7.12 7.40 1.06 1.92 38 ASN : 5.44 5.69 1.30 2.65 39 ALA : 3.96 4.08 1.10 1.67 40 GLU- : 2.71 3.49 0.54 1.81 41 PHE : 1.71 2.01 0.28 1.10 42 ASP- : 1.43 2.04 0.21 0.99 43 PRO : 1.44 1.69 0.22 0.41 44 ASP- : 1.21 1.58 0.11 0.90 45 LEU : 0.78 1.24 0.12 0.81 46 PRO : 0.58 0.76 0.22 0.53 47 GLY : 0.62 0.67 0.18 0.27 48 GLY : 0.61 0.64 0.11 0.19 49 GLY : 0.63 0.84 0.15 0.42 50 LEU : 0.64 0.99 0.21 0.76 51 HIS : 0.68 0.85 0.32 0.97 52 ARG+ : 0.26 1.38 0.32 1.38 53 CYS- : 0.14 0.14 0.06 0.09 54 LEU : 0.22 0.90 0.01 0.83 55 ALA : 0.21 0.22 0.01 0.02 56 CYSZ : 0.18 0.19 0.03 0.08 57 ALA : 0.20 0.23 0.04 0.05 58 ARG+ : 0.15 1.67 0.05 1.70 59 TYR : 0.20 0.86 0.05 0.72 60 PHE : 0.23 0.75 0.06 0.72 61 ILE : 0.33 0.63 0.05 0.43 62 ASP- : 0.33 1.03 0.07 0.93 63 SER : 0.29 0.32 0.02 0.07 64 THR : 0.20 0.25 0.02 0.07 65 ASN : 0.15 0.31 0.02 0.20 66 LEU : 0.15 0.28 0.01 0.20 67 LYS+ : 0.27 1.02 0.01 0.91 68 THR : 0.29 0.32 0.01 0.05 69 HIS : 0.35 0.30 0.07 0.29 70 PHE : 0.60 0.99 0.14 0.98 71 ARG+ : 0.43 1.82 0.22 1.71 72 SER : 0.40 0.66 0.25 0.54 73 LYS+ : 0.46 1.72 0.03 1.62 74 ASP- : 0.28 1.00 0.03 0.93 75 HIS : 0.15 0.14 0.02 0.14 76 LYS+ : 0.30 0.82 0.02 0.65 77 LYS+ : 0.37 1.01 0.03 0.96 78 ARG+ : 0.37 1.42 0.03 1.32 79 LEU : 0.55 0.80 0.03 0.54 80 LYS+ : 0.77 1.74 0.04 1.34 81 GLN : 0.97 1.58 0.05 1.13 82 LEU : 1.14 1.49 0.13 0.87 83 SER : 1.70 2.12 0.82 1.67 84 VAL : 3.85 4.52 0.93 1.75 85 GLU- : 5.75 7.09 0.98 2.91 86 PRO : 7.88 8.14 0.97 1.68 87 TYR : 9.96 11.19 0.87 3.23 88 SER : 12.55 12.98 0.87 1.53 89 GLN : 14.82 16.00 1.33 3.44 90 GLU- : 15.63 16.10 1.42 3.48 91 GLU- : 15.77 15.50 1.14 2.77 92 ALA : 16.59 16.59 1.00 1.50 93 GLU- : 18.65 19.37 0.97 2.94 94 ARG+ : 20.36 21.44 0.91 4.07 95 ALA : 22.33 22.53 1.04 1.64 96 ALA : 23.70 23.90 0.86 1.38 97 GLY : 24.86 25.00 0.78 1.05 98 MET : 26.41 26.76 0.80 2.67 99 GLY : 28.26 28.45 0.84 1.24 100 SER : 30.24 30.46 0.88 1.55 101 TYR : 32.28 33.23 0.99 3.71 102 VAL : 34.14 34.63 0.00 0.00