Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 33.90 20 0.0865 0.98 26 28.2 0.38 5 2.3605 8.65 2 33.94 17 0.0841 0.95 34 32.0 0.38 7 2.2993 8.71 3 35.86 21 0.0894 0.99 25 28.1 0.37 10 2.6261 9.68 4 36.30 20 0.0888 1.04 32 30.9 0.35 9 2.6568 11.37 5 36.60 17 0.0885 1.04 36 29.7 0.47 8 2.6073 10.59 6 36.75 23 0.0909 0.97 30 27.7 0.36 7 2.4533 9.78 7 36.85 19 0.0888 1.07 33 33.1 0.36 7 2.3936 8.16 8 36.87 21 0.0883 1.01 31 33.1 0.38 7 2.5203 10.51 9 36.87 17 0.0880 1.00 28 33.9 0.44 9 2.5161 8.56 10 37.13 18 0.0910 1.08 23 30.8 0.38 6 2.4266 8.97 11 37.19 20 0.0883 1.04 32 34.1 0.38 7 2.6191 9.92 12 37.39 19 0.0910 0.98 29 30.5 0.38 9 2.6147 11.29 13 37.41 19 0.0889 0.99 31 33.4 0.43 8 2.6678 9.67 14 37.52 21 0.0890 1.07 36 33.9 0.35 8 2.6125 11.34 15 37.53 20 0.0898 1.03 33 32.9 0.37 8 2.3954 9.08 16 37.70 16 0.0880 0.95 39 34.9 0.43 6 2.2932 8.31 17 37.78 19 0.0887 1.01 37 34.2 0.40 9 2.6799 11.40 18 37.82 19 0.0880 0.96 38 35.5 0.42 6 2.4200 9.19 19 37.89 22 0.0894 1.02 39 33.4 0.38 8 2.7198 11.61 20 37.93 20 0.0912 1.00 26 31.4 0.42 5 2.4121 9.12 Ave 36.86 19 0.0888 1.01 32 32.1 0.39 7 2.5147 9.80 +/- 1.12 2 0.0016 0.04 5 2.3 0.03 1 0.1311 1.12 Min 33.90 16 0.0841 0.95 23 27.7 0.35 5 2.2932 8.16 Max 37.93 23 0.0912 1.08 39 35.5 0.47 10 2.7198 11.61 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PRO 37 - H ASN 38 2.75 20 0.78 0.82 ++++++++++++++++++*+ peak 2348 Upper HB3 PHE 41 - HB3 ASP 42 5.06 17 0.89 0.99 ++++ + ++*+++++++ ++ peak 1836 Upper HA CYS 53 - HB2 LEU 54 5.03 8 0.44 0.65 +++ + + * ++ peak 1720 Upper H LEU 66 - HG LEU 66 4.00 19 0.63 0.67 ++++*++++++++++++++ peak 719 Upper HG LEU 66 - HZ PHE 70 3.97 9 0.52 0.77 + + * ++ ++ ++ peak 1901 Upper HA THR 68 - HA HIS 69 3.99 20 0.72 0.74 +++++++++++++++++*++ peak 1891 Upper H HIS 69 - HA PHE 70 4.43 19 0.64 0.69 +++++++++++++++++*+ peak 1514 Upper H SER 72 - HG3 LYS 73 4.53 7 0.52 1.08 + ++ +*+ + peak 628 Upper H LYS 76 - HA LYS 77 4.32 20 0.67 0.86 ++++++++++++*+++++++ peak 2312 Upper HA GLN 89 - HB3 GLU 90 3.07 20 0.83 0.88 ++++++++++++*+++++++ peak 2504 Upper HA GLN 89 - H GLU 91 3.08 6 0.60 0.77 + + + * ++ peak 2421 Upper HA PRO 237 - H ASN 238 2.75 19 0.74 0.82 +++++*+++++ ++++++++ peak 2348 Upper HB3 PHE 241 - HB3 ASP 242 5.06 17 0.89 1.02 ++++*+++++++++ +++ peak 1836 Upper HA CYS 253 - HB2 LEU 254 5.03 12 0.54 0.65 +* + + ++ ++ ++++ peak 1720 Upper H LEU 266 - HG LEU 266 4.00 18 0.60 0.67 +++++ ++*++ ++++++++ peak 719 Upper HG LEU 266 - HZ PHE 270 3.97 6 0.53 0.72 + * ++ ++ peak 1901 Upper HA THR 268 - HA HIS 269 3.99 20 0.73 0.75 +*++++++++++++++++++ peak 1891 Upper H HIS 269 - HA PHE 270 4.43 19 0.66 0.70 +*+++ ++++++++++++++ peak 1514 Upper H LYS 276 - HA LYS 277 4.32 20 0.67 0.72 ++++++++++++*+++++++ peak 2312 Upper HA GLN 289 - HB3 GLU 290 3.07 20 0.83 0.90 +++++++++++++++*++++ peak 2504 Upper HA GLN 289 - H GLU 291 3.08 9 0.61 0.79 * + + +++ ++ + peak 2421 VdW CB PRO 37 - H ASN 38 2.55 6 0.08 0.24 + + + + + * VdW CG PHE 41 - N ASP 42 3.05 16 0.20 0.32 +++ + ++++++++++ +* VdW HA ASP 42 - CD PRO 43 2.60 19 0.27 0.31 +++++++++++++++++ +* VdW CG ARG 52 - C ARG 52 2.90 6 0.19 0.24 +* + ++ + VdW HG2 ARG 52 - C ARG 52 2.50 10 0.14 0.27 +*+ ++ ++++ + VdW O CYS 53 - N ALA 57 2.75 8 0.19 0.25 ++ + + *++ + VdW HG13 ILE 61 - C ILE 61 2.50 13 0.21 0.30 ++++ ++ *++ +++ + VdW CA LEU 66 - CD2 LEU 66 3.00 6 0.16 0.22 ++ + + * + VdW O LEU 66 - HB3 HIS 69 2.30 9 0.16 0.23 ++ + +++ *++ VdW O THR 68 - HG2 ARG 71 2.30 8 0.15 0.29 ++ + ++ * ++ VdW CG PHE 70 - CD2 HIS 75 3.20 11 0.15 0.34 + + + + +++ *+ ++ VdW O PHE 70 - C ARG 71 2.80 19 0.28 0.42 ++ ++++++++++++++*++ VdW O PHE 70 - N SER 72 2.75 8 0.12 0.25 + +* +++ + + VdW H LYS 76 - CG LYS 76 2.55 7 0.15 0.36 +++ * + + + VdW H LYS 76 - HG3 LYS 76 1.95 7 0.10 0.27 +++ + + *+ VdW H LEU 79 - CG LEU 79 2.55 12 0.17 0.30 + ++ + ++ ++* +++ VdW C GLU 85 - H TYR 87 2.45 9 0.19 0.38 *+ + + ++ + + + VdW CG GLU 90 - C GLU 90 2.90 9 0.11 0.24 + + + +++ *++ VdW CB PHE 241 - H ASP 242 2.55 6 0.16 0.21 + ++ * + + VdW CG PHE 241 - N ASP 242 3.05 16 0.19 0.26 +++++++++++*++ ++ VdW HA ASP 242 - CD PRO 243 2.60 19 0.27 0.30 ++*++++++++++++ ++++ VdW HG2 ARG 252 - C ARG 252 2.50 7 0.10 0.29 +*+ + ++ + VdW O CYS 253 - N ALA 257 2.75 6 0.17 0.25 ++ * + + + VdW HG13 ILE 261 - C ILE 261 2.50 16 0.22 0.26 +++* +++ +++++++++ VdW O LEU 266 - HB3 HIS 269 2.30 7 0.16 0.23 +* ++ + + + VdW O THR 268 - HG2 ARG 271 2.30 6 0.11 0.29 + +++ + * VdW CG PHE 270 - CD2 HIS 275 3.20 8 0.11 0.32 +++ + + +* + VdW O PHE 270 - C ARG 271 2.80 17 0.30 0.43 ++ ++++++++ + +*++++ VdW O PHE 270 - N SER 272 2.75 8 0.13 0.25 + ++ * +++ + VdW H LYS 276 - CG LYS 276 2.55 10 0.19 0.36 ++ + + + + +* ++ VdW H LYS 276 - HG3 LYS 276 1.95 7 0.11 0.28 ++ *+ + + + VdW H LEU 279 - CG LEU 279 2.55 19 0.26 0.30 +++* +++++++++++++++ VdW C GLU 285 - H TYR 287 2.45 7 0.12 0.38 *+ + + ++ + VdW CG GLU 290 - C GLU 290 2.90 11 0.13 0.24 ++ + ++ +++ *+ + Angle PHI LYS 67 -75.00 -55.00 18 6.58 8.97 ++++ ++++*+++ ++++++ Angle PSI THR 68 -51.00 -31.00 17 8.13 11.40 ++++++ ++ +++++*+++ Angle PHI HIS 69 -75.00 -55.00 12 4.78 8.30 ++++ ++ + ++ + +* Angle PSI ARG 78 -48.00 -28.00 7 3.12 6.25 + ++ *+ ++ Angle PHI LYS 267 -75.00 -55.00 18 6.29 8.00 +++++ ++++++++++*+ + Angle PSI THR 268 -51.00 -31.00 20 8.66 11.61 ++++++++++++++++++*+ Angle PHI HIS 269 -75.00 -55.00 10 3.92 8.64 ++ *++ + + + + + Angle PSI ARG 278 -48.00 -28.00 8 4.43 7.40 +++*+ + ++ 21 violated distance constraints. 8 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.58 +/- 0.17 A (0.22..0.88 A) Average heavy atom RMSD to mean : 1.10 +/- 0.14 A (0.86..1.35 A)