Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.64 32 0.0357 0.51 15 12.6 0.37 6 2.6371 19.87 2 8.22 35 0.0398 0.57 14 13.7 0.33 8 2.5212 19.05 3 8.74 34 0.0396 0.75 10 14.9 0.32 9 2.8038 21.88 4 9.18 34 0.0377 0.59 11 14.5 0.33 16 3.2845 20.38 5 9.22 27 0.0418 0.83 10 13.9 0.33 11 2.9246 14.38 6 9.77 40 0.0414 0.80 16 16.5 0.37 10 2.8356 22.88 7 9.96 55 0.0423 1.01 12 16.9 0.37 13 2.7726 18.87 8 10.04 44 0.0490 1.34 10 16.4 0.33 9 2.3841 12.13 9 10.16 36 0.0446 0.74 15 14.6 0.33 9 3.0118 20.25 10 10.54 45 0.0437 0.92 14 16.1 0.33 17 3.0612 20.66 11 10.55 29 0.0432 0.82 10 15.2 0.27 15 3.5475 25.19 12 10.55 34 0.0385 0.75 18 17.4 0.33 15 3.1699 23.39 13 10.77 44 0.0426 0.70 15 17.9 0.38 13 3.1382 21.22 14 11.02 41 0.0442 0.81 15 17.7 0.40 16 3.2163 17.20 15 11.08 37 0.0450 0.78 16 16.6 0.32 15 3.0415 21.44 16 11.08 46 0.0491 1.02 22 17.7 0.33 10 2.3583 13.81 17 11.41 38 0.0442 0.58 17 16.5 0.37 14 3.0918 15.13 18 11.49 35 0.0424 0.87 17 18.9 0.44 17 3.1834 20.39 19 11.51 49 0.0456 0.75 17 18.6 0.38 22 3.1134 19.77 20 12.01 52 0.0508 1.19 14 20.0 0.32 15 2.6657 12.41 Ave 10.25 39 0.0431 0.82 14 16.3 0.35 13 2.9381 19.02 +/- 1.14 7 0.0037 0.20 3 1.9 0.03 4 0.3038 3.60 Min 7.64 27 0.0357 0.51 10 12.6 0.27 6 2.3583 12.13 Max 12.01 55 0.0508 1.34 22 20.0 0.44 22 3.5475 25.19 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HE1 HIS 18 - HD22 ASN 19 5.50 8 0.09 0.23 + + * ++ +++ peak 1715 Upper HA ASN 19 - QG1 VAL 79 5.50 10 0.10 0.21 *++ +++++ ++ peak 121 Upper HD21 ASN 19 - HB VAL 71 4.80 18 0.35 0.60 ++++ +++++*++++++++ peak 1766 Upper HD21 ASN 19 - QG2 VAL 113 5.50 16 0.44 0.82 ++++++ ++*++++ +++ peak 1692 Upper H VAL 20 - H GLY 78 5.50 12 0.12 0.25 + ++ + +*++ + ++ + peak 951 Upper QD PHE 21 - HB2 LEU 47 5.50 6 0.08 0.30 + * + + ++ peak 2286 Upper H VAL 31 - QG2 VAL 31 3.39 7 0.13 0.37 + + + ++*+ peak 1435 Upper HB ILE 32 - H LEU 36 5.50 18 0.15 0.21 +++++++++++++++ + *+ peak 175 Upper HB2 LEU 47 - H GLY 73 5.50 19 0.27 0.52 ++++++++++++++ ++*++ peak 1750 Upper HG LEU 47 - H PHE 50 4.17 9 0.17 0.68 + + + + + * +++ peak 1734 Upper QD2 LEU 47 - QE PHE 50 5.05 7 0.09 0.42 ++ + + + +* peak 1529 Upper HD3 PRO 48 - HG13 ILE 102 4.83 8 0.09 0.26 ++ ++ ++ +* peak 307 Upper H PHE 50 - HA3 GLY 69 5.50 9 0.13 0.55 ++ + + + + *++ peak 1382 Upper HB3 PHE 50 - HB3 GLN 51 5.50 8 0.15 0.40 +++ * + + ++ peak 2240 Upper HB3 PHE 50 - HB ILE 63 5.50 7 0.10 0.42 +*+ + + ++ peak 2240 Upper HB3 PHE 50 - HD3 LYS 114 5.50 6 0.12 0.62 +* + + ++ peak 2240 Upper QD PHE 50 - HA PRO 65 5.50 7 0.08 0.29 *+ + + + ++ peak 369 Upper HG2 GLN 51 - H SER 66 5.10 6 0.05 0.18 + + ++* + peak 1256 Upper QG2 ILE 63 - H TYR 116 4.83 7 0.07 0.25 ++* ++ + + peak 147 Upper H GLU 70 - QG2 VAL 71 4.82 6 0.06 0.29 * + + + ++ peak 440 Upper H VAL 71 - HG13 ILE 102 5.50 14 0.23 0.63 *+++++++++ +++ + peak 1954 Upper QG2 VAL 98 - HB2 LYS 114 5.44 9 0.11 0.33 ++ + +++ *++ peak 870 Upper HA THR 99 - HA LYS 114 3.92 15 0.25 0.66 +++++ +++++*+ +++ peak 866 Upper HA THR 99 - HD3 LYS 114 5.50 8 0.09 0.32 + ++ +*+ + + peak 695 Upper HA THR 99 - H ASN 162 4.59 6 0.06 0.30 + + + + + * peak 694 Upper H VAL 100 - HD3 LYS 114 5.50 6 0.09 0.48 + *+ + + + peak 849 Upper H GLY 101 - HB ILE 102 5.50 18 0.31 0.54 ++++++ ++++++*+++++ peak 978 Upper HA2 GLY 101 - H ALA 112 5.50 16 0.25 0.40 +++++* +++++++ +++ peak 37 Upper HA2 GLY 101 - H VAL 113 4.26 12 0.14 0.35 ++++ + + *++ + ++ peak 891 Upper H ILE 102 - H VAL 113 4.91 15 0.18 0.43 ++++++ + +++*+ +++ peak 899 Upper QD1 ILE 102 - HA VAL 103 5.06 13 0.12 0.25 ++*++ ++ ++++ + + peak 1966 Upper H VAL 103 - HA ALA 112 4.61 7 0.28 1.34 + +* + ++ + peak 1123 Upper QG2 VAL 103 - H GLU 109 4.33 7 0.09 0.26 + *+ + + ++ peak 249 Upper HB3 ARG 104 - H SER 108 5.50 7 0.08 0.23 + + ++ + + * peak 606 Upper H GLU 109 - HB3 GLU 109 2.96 7 0.11 0.51 + ++ + + * + peak 245 Upper HA GLU 109 - H LYS 110 2.68 19 0.47 0.83 ++++*++++++++++ ++++ peak 97 Upper H LYS 114 - HD3 LYS 114 4.16 10 0.18 0.59 +++* + + +++ + peak 1207 Upper HA PHE 132 - HE1 HIS 139 4.17 12 0.17 0.36 ++ + ++++++ ++* peak 958 Upper HB3 PHE 132 - HE1 HIS 139 5.50 10 0.12 0.26 + + +++++ *++ peak 974 Upper H ILE 150 - HG12 ILE 150 4.39 6 0.04 0.15 * + ++ ++ peak 1341 VdW N ASP 28 - HD2 PRO 29 2.45 8 0.10 0.23 ++ + + +++ * VdW CB ASP 28 - CD PRO 29 3.20 10 0.13 0.27 +++ + + +++*+ VdW HA THR 39 - CD PRO 40 2.60 19 0.23 0.30 ++++*+++++++++ +++++ VdW CG2 ILE 63 - C ILE 63 2.90 17 0.26 0.33 +* ++++++++++ +++++ VdW HA VAL 64 - CD PRO 65 2.60 6 0.17 0.25 + + + * + + VdW N VAL 100 - CG2 VAL 100 2.85 12 0.16 0.22 ++++ + +* ++ + ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 8 0.19 0.33 ++* + +++ + VdW CB GLU 109 - H LYS 110 2.55 6 0.11 0.33 + * ++ + + VdW O PHE 132 - HB3 TRP 135 2.30 10 0.13 0.44 + + +++++ *++ VdW CG TRP 135 - C TRP 135 2.90 10 0.12 0.25 + + +++*+ +++ VdW CD1 TRP 135 - N LYS 136 3.05 7 0.08 0.25 + + +*+ + + Angle PSI LEU 47 94.00 144.00 20 10.04 13.66 ++++++++++*+++++++++ Angle PHI VAL 71 -144.00 -114.00 8 4.69 10.08 * + ++ + + ++ Angle PSI VAL 75 117.00 149.00 10 5.48 10.59 * + +++ +++ + + Angle PSI VAL 100 149.00 169.00 16 15.85 25.19 ++++++ ++*++++ +++ Angle PHI GLY 101 -140.00 -82.00 16 13.01 22.03 ++++++ ++*++++ +++ Angle PSI GLY 101 123.00 153.00 8 4.75 17.20 + ++ + * +++ Angle PSI LYS 110 125.00 147.00 9 4.93 12.13 + ++ +* ++ + + Angle PHI MET 111 -157.00 -93.00 7 4.75 12.14 + + ++ + * + Angle PHI ALA 112 -119.00 -87.00 7 5.25 13.81 + ++ + *+ + Angle PHI VAL 113 -146.00 -126.00 15 6.15 11.77 ++++++ ++++*+ +++ Angle PHI LYS 114 -141.00 -95.00 15 8.01 18.87 +++++* +++++ ++++ Angle PHI GLU 134 -77.00 -57.00 10 3.24 8.35 + + ++ *++ +++ Angle PSI GLU 134 -50.00 -30.00 10 5.14 11.14 + + +*+++ +++ Angle PHI TRP 135 -74.00 -54.00 10 3.64 8.42 + + +++++ *++ Angle PHI ARG 137 -74.00 -54.00 6 3.54 10.32 + + * +++ 40 violated distance constraints. 15 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.41 +/- 1.37 A (3.60..8.13 A) Average heavy atom RMSD to mean : 6.04 +/- 1.38 A (4.27..8.76 A)