Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.25 15 0.0181 0.44 7 11.4 0.33 8 1.7687 9.01 2 4.53 18 0.0179 0.28 12 12.6 0.38 3 1.0331 6.24 3 4.64 33 0.0251 0.64 6 12.2 0.33 1 1.2681 6.90 4 4.78 28 0.0231 0.72 7 13.4 0.32 2 1.0945 5.55 5 5.20 31 0.0215 0.41 4 14.7 0.34 6 1.8654 11.31 6 5.82 31 0.0245 0.50 9 14.6 0.42 9 1.8837 10.42 7 6.16 40 0.0298 0.77 7 14.0 0.35 4 1.4457 9.53 8 6.34 33 0.0287 0.93 9 14.2 0.33 5 1.7802 12.34 9 6.62 24 0.0319 1.51 9 12.7 0.42 3 1.4810 10.80 10 6.69 26 0.0242 0.54 13 15.4 0.40 7 2.0494 13.22 11 7.07 30 0.0254 0.75 10 15.9 0.33 10 2.5013 13.12 12 7.37 50 0.0333 0.53 7 17.1 0.38 5 1.4907 6.71 13 7.72 33 0.0321 0.96 6 15.9 0.42 8 2.1828 12.21 14 8.24 29 0.0349 1.16 13 15.1 0.39 4 1.6675 12.07 15 8.36 44 0.0356 0.77 11 15.4 0.31 7 2.0123 10.65 16 8.37 26 0.0278 0.70 15 17.9 0.56 6 1.7426 11.81 17 8.52 16 0.0340 1.43 9 13.5 0.37 9 2.5621 17.95 18 8.69 32 0.0373 1.52 11 14.9 0.42 5 1.8503 10.78 19 8.73 51 0.0334 0.59 12 18.3 0.30 10 2.2139 12.82 20 8.82 37 0.0306 0.83 12 19.0 0.32 7 2.1893 15.13 Ave 6.85 31 0.0285 0.80 9 14.9 0.37 6 1.8041 10.93 +/- 1.53 10 0.0056 0.35 3 2.0 0.06 3 0.4109 2.98 Min 4.25 15 0.0179 0.28 4 11.4 0.30 1 1.0331 5.55 Max 8.82 51 0.0373 1.52 15 19.0 0.56 10 2.5621 17.95 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PHE 21 - H TYR 23 5.50 17 0.14 0.25 + +++++++++*+++ +++ peak 1790 Upper HB VAL 31 - H ILE 32 3.93 6 0.04 0.17 + +* + + + peak 381 Upper HG13 ILE 32 - H ASN 33 3.97 6 0.09 0.27 * + + +++ peak 349 Upper H LEU 36 - HG LEU 36 3.99 7 0.09 0.34 + +*+ ++ + peak 1192 Upper HG LEU 47 - H PHE 50 4.69 7 0.16 0.50 ++ + + + *+ peak 1734 Upper H PHE 50 - HB2 GLU 70 4.34 10 0.12 0.32 ++ * ++ + ++++ peak 1731 Upper HB3 PHE 50 - HB ILE 63 5.47 14 0.23 0.46 ++ ++++ + ++ *+ +++ peak 2240 Upper QD PHE 50 - QG2 VAL 71 3.86 6 0.09 0.44 + + + * ++ peak 173 Upper QE PHE 50 - H GLN 51 5.29 13 0.11 0.26 +*++++ +++ ++ ++ peak 1168 Upper HG2 GLN 51 - H SER 66 4.84 8 0.08 0.17 ++ ++ + + * + peak 1256 Upper H PHE 53 - H VAL 64 5.50 7 0.08 0.33 + ++ ++ + * peak 1477 Upper HA PHE 53 - H CYS 62 5.50 17 0.19 0.44 +++++++++ ++++ *+ ++ peak 931 Upper HB2 LEU 59 - HZ2 TRP 118 5.50 9 0.10 0.26 + + + ++ + * ++ peak 543 Upper HB3 LEU 59 - H CYS 62 5.50 7 0.10 0.47 ++ + + +*+ peak 926 Upper H ILE 63 - HB2 TRP 118 5.11 7 0.09 0.31 + + +*+ + + peak 984 Upper QD1 ILE 63 - H VAL 71 5.27 8 0.09 0.26 ++++ ++ + * peak 1783 Upper H ILE 102 - QD1 ILE 102 4.14 7 0.09 0.41 + + + * +++ peak 2346 Upper HG2 ARG 104 - H ASN 107 4.73 6 0.08 0.24 + + + + + * peak 433 Upper HD3 ARG 104 - H ASN 107 5.50 11 0.08 0.20 *+ +++ ++++ + + peak 432 Upper H LYS 136 - HD3 ARG 137 5.04 7 0.06 0.21 + + * ++ + + peak 1520 Upper H ARG 137 - HG LEU 138 5.38 7 0.20 0.77 + ++ ++ +* peak 1140 Upper HA ARG 137 - QD1 LEU 138 4.38 8 0.29 1.52 + +++ + +*+ peak 1001 Upper HB2 LEU 138 - HD2 HIS 139 5.11 6 0.09 0.76 + *++++ peak 683 Upper HB2 LEU 138 - HE1 HIS 139 5.06 9 0.13 1.16 + + + + *++++ peak 642 Upper HG LEU 138 - HD2 HIS 139 4.20 7 0.14 0.49 ++ + + + * + peak 487 Upper QD2 LEU 138 - HE1 HIS 139 3.93 6 0.10 0.34 *++ + + + peak 1 VdW HA ASP 28 - CD PRO 29 2.60 7 0.15 0.30 ++ + ++ +* VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++*++++++++++++++++ VdW O GLN 51 - HA ILE 63 2.30 6 0.14 0.29 + +* + + + VdW CG2 ILE 63 - C ILE 63 2.90 9 0.19 0.33 + ++ *++ + ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 15 0.21 0.33 ++++ ++*+ + +++++ + VdW CG TRP 118 - O TRP 118 2.90 9 0.13 0.39 + ++ ++ +*+ + VdW CG TRP 135 - C TRP 135 2.90 6 0.15 0.26 +* + ++ + Angle PSI LEU 47 94.00 144.00 16 6.40 10.76 + +++++ ++++++++*+ Angle PSI CYS 62 148.00 170.00 10 5.26 11.21 + ++ +++ + + * + Angle PHI ILE 63 -151.00 -129.00 7 4.90 10.69 + + + * + + + Angle PHI ILE 119 -78.00 -50.00 9 5.60 12.36 + ++ +* +++ + Angle PSI ILE 119 -43.00 -21.00 9 4.12 10.98 + ++ +* +++ + Angle PHI ASN 120 -107.00 -79.00 7 2.85 7.70 + ++ * ++ + Angle PSI ARG 137 -51.00 -31.00 10 6.40 17.95 +++++ +++ *+ Angle PHI LEU 138 -91.00 -71.00 8 5.44 17.64 + + + ++ *++ 26 violated distance constraints. 8 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.19 +/- 1.65 A (4.04..11.41 A) Average heavy atom RMSD to mean : 7.46 +/- 1.62 A (4.35..11.66 A)