Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.17 18 0.0176 0.36 6 13.1 0.33 12 3.0275 18.88 2 6.46 19 0.0182 0.32 8 12.7 0.33 12 3.1979 19.53 3 6.81 21 0.0174 0.28 12 15.8 0.31 12 2.9992 18.65 4 7.03 21 0.0171 0.24 9 15.4 0.33 13 3.2472 19.17 5 7.34 23 0.0231 0.46 10 15.4 0.33 12 3.0406 17.93 6 7.61 20 0.0251 0.63 7 15.9 0.31 13 3.1711 19.15 7 8.07 23 0.0229 0.50 13 17.0 0.39 12 3.0974 19.05 8 8.09 26 0.0240 0.46 14 16.7 0.39 13 3.0613 17.56 9 8.10 19 0.0225 0.64 13 17.4 0.33 13 3.1154 19.05 10 8.26 27 0.0219 0.37 15 17.7 0.33 13 3.2736 18.20 11 8.43 27 0.0201 0.26 11 19.9 0.40 13 3.0734 18.45 12 8.48 22 0.0232 0.52 12 18.1 0.34 16 3.3309 16.74 13 8.71 25 0.0238 0.54 14 20.0 0.33 14 3.1740 17.64 14 8.88 25 0.0242 0.41 18 19.9 0.33 13 3.2676 18.88 15 9.38 23 0.0209 0.33 14 19.5 0.40 19 3.5833 19.55 16 9.47 29 0.0298 0.67 14 20.3 0.33 14 3.1831 17.55 17 9.56 27 0.0237 0.29 15 21.0 0.38 15 3.3682 17.87 18 9.89 31 0.0286 0.61 12 17.7 0.41 20 3.7158 16.58 19 10.25 35 0.0279 0.44 18 20.5 0.41 19 3.5549 17.13 20 11.07 32 0.0394 0.84 12 19.5 0.37 17 3.3266 17.88 Ave 8.40 25 0.0236 0.46 12 17.7 0.35 14 3.2405 18.27 +/- 1.26 5 0.0050 0.16 3 2.4 0.03 3 0.1910 0.88 Min 6.17 18 0.0171 0.24 6 12.7 0.31 12 2.9992 16.58 Max 11.07 35 0.0394 0.84 18 21.0 0.41 20 3.7158 19.55 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.59 7 0.17 0.68 + ++ + + +* peak 222 Upper HA GLN 16 - HB3 LEU 17 5.50 6 0.05 0.15 ++ * + ++ peak 83 Upper HD21 ASN 19 - HB VAL 71 4.96 6 0.06 0.18 + ++ + * + peak 1693 Upper QG1 VAL 34 - HB3 MET 35 4.57 9 0.11 0.32 + + ++* +++ + peak 1470 Upper QG1 VAL 34 - HG3 MET 35 3.80 8 0.09 0.26 + + ++ +*+ + peak 1237 Upper QG2 VAL 34 - H LYS 148 4.56 10 0.10 0.37 + + + *+++ + + + peak 284 Upper HD3 PRO 40 - QG1 VAL 75 4.81 6 0.07 0.16 * ++ ++ + peak 254 Upper QB ALA 45 - HA LYS 74 4.38 11 0.11 0.26 + + ++ + + +++*+ peak 2376 Upper QB ALA 45 - HA VAL 75 4.18 7 0.08 0.20 + * ++ ++ + peak 495 Upper HB2 LEU 47 - HG13 ILE 102 4.12 7 0.07 0.18 + + ++ + *+ peak 1944 Upper HG LEU 47 - QD PHE 50 3.91 6 0.06 0.24 + ++ * + + peak 176 Upper QD2 LEU 47 - HB THR 115 3.80 8 0.12 0.34 ++++++ * + peak 1525 Upper H GLY 49 - HA GLU 70 4.34 8 0.09 0.38 + + + + + *++ peak 1176 Upper H PHE 50 - QD PHE 50 3.91 9 0.09 0.25 ++ +*+++ + + peak 363 Upper QD PHE 53 - H CYS 62 5.42 11 0.16 0.67 + + +++ ++ *+++ peak 927 Upper H ILE 63 - HA MET 117 5.26 12 0.11 0.21 + +++ ++++ +++* peak 991 Upper HG13 ILE 63 - HB ILE 119 5.38 12 0.11 0.21 ++ + ++*+ +++++ peak 1997 Upper QD1 ILE 102 - HA ALA 112 5.50 9 0.09 0.24 ++ + *+ +++ + peak 853 Upper HD1 TRP 118 - QB ALA 122 5.21 7 0.10 0.54 + ++ + *+ + peak 305 Upper HB2 PHE 132 - HE1 HIS 139 5.31 15 0.14 0.32 +*++ ++++++++ + ++ peak 968 Upper HB3 PHE 132 - HE1 HIS 139 5.38 20 0.22 0.41 +++++++++++++*++++++ peak 974 Upper HZ2 TRP 135 - HB3 PHE 147 5.07 8 0.08 0.20 + + + + + *++ peak 564 Upper HA LYS 141 - QG2 ILE 144 4.40 12 0.14 0.44 + ++ + ++ +++ +*+ peak 2400 Upper HB THR 146 - H LYS 148 5.50 7 0.05 0.15 + ++ + + * + peak 294 Upper QD PHE 147 - H LYS 148 4.45 8 0.10 0.28 + *+ + ++ + + peak 108 Upper H LYS 148 - HG3 LYS 148 3.97 7 0.06 0.19 + ++ + * + + peak 288 Upper H LYS 156 - HD2 PRO 157 4.59 7 0.04 0.16 +++ +*++ peak 123 VdW N VAL 34 - CG2 VAL 34 2.85 9 0.10 0.23 + + *++ +++ + VdW H VAL 34 - CG2 VAL 34 2.55 9 0.13 0.33 + * +++ +++ + VdW O PRO 40 - O GLU 41 2.60 9 0.19 0.24 + ++ + +*+ ++ VdW CD1 LEU 47 - HB3 PHE 50 2.60 6 0.07 0.25 * ++ + + + VdW N ILE 63 - CG1 ILE 63 2.85 8 0.17 0.22 + +* +++++ VdW CG1 VAL 75 - C VAL 75 2.90 7 0.11 0.22 ++ +++ + * VdW CG2 ILE 102 - C ILE 102 2.90 13 0.26 0.33 ++ * ++ +++++++ + VdW O GLU 134 - N LEU 138 2.75 16 0.22 0.28 +++++*++ ++ ++ ++ ++ VdW HA TRP 135 - HB2 HIS 139 2.00 20 0.27 0.29 +++++*++++++++++++++ VdW C LEU 138 - H LYS 140 2.45 20 0.32 0.34 +++++++++++*++++++++ Angle PSI PRO 40 116.00 150.00 20 9.15 11.46 +++++++++++++*++++++ Angle PHI ILE 42 -126.00 -96.00 14 5.50 7.00 ++++ + +++++ *+++ Angle PSI LEU 47 93.00 143.00 7 4.61 10.58 + + *++++ Angle PSI MET 117 118.00 156.00 19 7.58 10.37 ++++++ ++*++++++++++ Angle PHI TRP 118 -127.00 -59.00 17 6.97 11.03 + ++ ++++*+++ ++++++ Angle PSI GLU 134 -54.00 -34.00 20 15.50 18.29 +++++*++++++++++++++ Angle PHI TRP 135 -73.00 -53.00 20 13.27 16.39 +*++++++++++++++++++ Angle PHI LYS 136 -73.00 -53.00 20 18.18 19.55 ++++++++++++++*+++++ Angle PSI LYS 136 -52.00 -32.00 20 12.89 16.27 +++++++++++*++++++++ Angle PSI ARG 137 -51.00 -31.00 20 16.00 16.76 ++++++++++++++*+++++ Angle PHI LEU 138 -91.00 -71.00 16 6.15 11.81 +++++ + + +*+ ++++++ Angle PSI LEU 138 -45.00 -15.00 16 5.45 7.87 +++++*+++++ ++++ + Angle PSI HIS 139 -41.00 -1.00 18 6.13 7.42 ++++++++++++*+ ++ ++ 27 violated distance constraints. 13 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.97 +/- 0.90 A (3.30..7.14 A) Average heavy atom RMSD to mean : 5.32 +/- 0.86 A (3.75..7.38 A)