Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.63 22 0.0127 0.26 7 12.2 0.40 7 1.8691 12.49 2 5.57 37 0.0161 0.37 9 14.4 0.30 8 2.0715 14.63 3 6.04 31 0.0178 0.51 10 15.0 0.32 7 1.9199 12.41 4 6.05 30 0.0169 0.37 8 14.7 0.35 10 2.1422 11.86 5 6.53 36 0.0193 0.47 9 16.0 0.37 13 2.0853 14.60 6 6.64 25 0.0214 1.05 6 14.1 0.42 10 2.1155 12.61 7 6.89 29 0.0188 0.54 11 15.1 0.52 11 2.0864 13.42 8 7.06 38 0.0226 0.71 8 14.6 0.32 12 2.1543 13.75 9 7.27 34 0.0215 0.59 9 15.6 0.46 11 2.0674 13.50 10 7.47 47 0.0214 0.66 9 17.1 0.32 8 2.2971 12.16 11 7.48 29 0.0223 0.73 10 15.5 0.39 10 1.9993 13.23 12 7.49 45 0.0220 0.77 10 15.9 0.30 10 2.2251 11.96 13 7.54 33 0.0209 0.77 13 15.1 0.40 12 2.4041 17.19 14 7.64 41 0.0204 0.50 14 18.6 0.42 8 2.1895 13.09 15 7.71 41 0.0200 0.40 10 19.0 0.31 12 2.2319 12.52 16 7.75 51 0.0225 0.52 12 17.6 0.30 10 2.2530 13.11 17 8.75 47 0.0206 0.66 14 19.8 0.44 12 2.2115 14.06 18 8.75 50 0.0268 0.72 7 16.3 0.42 8 2.2378 14.51 19 9.10 46 0.0257 0.70 13 18.5 0.34 7 2.0599 13.30 20 9.15 43 0.0237 0.80 12 18.5 0.46 11 2.3149 13.43 Ave 7.28 38 0.0207 0.60 10 16.2 0.38 10 2.1468 13.39 +/- 1.14 8 0.0032 0.18 2 1.9 0.06 2 0.1293 1.19 Min 4.63 22 0.0127 0.26 6 12.2 0.30 7 1.8691 11.86 Max 9.15 51 0.0268 1.05 14 19.8 0.52 13 2.4041 17.19 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 4.15 7 0.09 0.50 + + + * + ++ peak 160 Upper H ASN 19 - QG2 VAL 79 4.28 7 0.06 0.17 +* +++ + + peak 212 Upper HB3 ASN 19 - HB VAL 75 3.82 10 0.14 0.38 + + ++++ + *++ peak 125 Upper H VAL 20 - QG1 VAL 75 3.09 9 0.10 0.27 ++ ++ * + ++ + peak 795 Upper H ASN 33 - QD2 LEU 36 5.08 10 0.09 0.21 ++ ++ *++ + + + peak 351 Upper H MET 35 - HG3 MET 35 4.40 9 0.08 0.22 ++ ++ *+ +++ peak 1913 Upper H MET 35 - QE MET 35 5.36 14 0.13 0.32 ++++ + ++ +++ * + ++ peak 2130 Upper HA MET 35 - QG2 VAL 90 4.85 7 0.08 0.22 *++ ++++ peak 4264 Upper QD2 LEU 36 - HD3 PRO 40 4.00 7 0.09 0.39 ++ + + *+ + peak 4670 Upper QD2 LEU 36 - H ASN 86 5.50 7 0.06 0.20 *+ ++ + + + peak 2151 Upper HG2 PRO 40 - QG2 VAL 79 2.98 10 0.11 0.30 +++ + ++ +*++ peak 1496 Upper HA ILE 42 - QG1 VAL 75 4.30 10 0.11 0.25 + + ++++ + *++ peak 2793 Upper H VAL 43 - HB VAL 75 4.89 10 0.12 0.32 ++ *+ + ++ ++ + peak 2781 Upper QD1 LEU 47 - QG1 VAL 71 4.52 7 0.06 0.23 ++ + + +* + peak 2144 Upper QD2 LEU 47 - HG2 PRO 48 4.62 8 0.06 0.21 ++ + + + +* + peak 1547 Upper QD2 LEU 47 - HB3 PHE 50 4.65 13 0.22 0.49 +*+ ++ +++ ++ +++ peak 4421 Upper HB2 PHE 50 - HB ILE 63 5.50 15 0.15 0.30 ++++++ +++++ ++ +* peak 1566 Upper QD PHE 50 - HB VAL 71 4.30 13 0.17 0.53 + +++++++ + + +* + peak 175 Upper HA ARG 54 - H CYS 62 5.50 6 0.10 0.46 + + *++ + peak 931 Upper H ARG 58 - QD1 LEU 59 5.50 13 0.14 0.32 ++++ + +++ *+ + ++ peak 2174 Upper HA LEU 59 - HB3 TYR 60 4.48 6 0.07 0.41 + + ++* + peak 3435 Upper HB3 LEU 59 - QD TYR 60 5.16 18 0.16 0.31 +++ ++++++++ ++++*++ peak 50 Upper HG LEU 59 - H CYS 62 4.49 7 0.22 0.77 + + + +*+ + peak 925 Upper QD1 LEU 59 - HB2 TRP 118 5.50 16 0.17 0.35 +++++++ + + ++*++ ++ peak 2216 Upper QD1 LEU 59 - HE3 TRP 118 3.85 9 0.12 0.30 + + +++*+++ peak 449 Upper H ILE 63 - HG3 MET 117 4.60 7 0.10 0.32 * + + ++ + + peak 984 H ILE 63 - HB2 TRP 118 Upper QG2 ILE 63 - QG2 THR 115 3.93 9 0.13 0.42 + + +*++ +++ peak 1696 Upper QG2 ILE 63 - H TYR 116 5.50 7 0.08 0.22 + *+ ++ ++ peak 4595 Upper QG2 VAL 75 - H LEU 76 3.96 10 0.09 0.24 ++ ++ + *+ ++ + peak 3941 Upper HA GLU 83 - HD22 ASN 86 4.03 6 0.07 0.19 ++ *+++ peak 1644 Upper HD21 ASN 86 - HB VAL 90 4.87 10 0.11 0.29 ++++ +*++ + + peak 2125 Upper H LEU 87 - HG LEU 87 4.11 6 0.10 0.39 ++ + * + + peak 1819 Upper H GLU 96 - QG2 ILE 119 5.13 7 0.09 0.20 + + *++++ peak 4397 Upper HA LYS 140 - HB ILE 144 5.50 9 0.08 0.16 +++++ + + +* peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.25 16 0.12 0.19 + +*++++++++++ +++ peak 2401 VdW HA ASP 28 - CD PRO 29 2.60 17 0.23 0.29 +++ *++++ ++ +++++++ VdW O LEU 36 - CB ASP 37 2.90 20 0.28 0.44 ++++++++++++++++*+++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++*++++ VdW CG2 VAL 75 - C VAL 75 2.90 8 0.11 0.29 ++ + *+ ++ + VdW N VAL 79 - CG2 VAL 79 2.85 9 0.11 0.25 +* +++ + + ++ VdW O ARG 104 - O ASN 107 2.60 11 0.20 0.30 ++ + + + +++* ++ VdW O ASN 120 - C LYS 121 2.80 16 0.31 0.46 +++++++ *+++++ + ++ VdW HA ASP 123 - CD PRO 124 2.60 14 0.22 0.31 * ++++++++ ++++ + Angle PSI VAL 34 -51.00 -31.00 14 5.85 14.06 ++++++++ + + + * ++ Angle PSI MET 35 -35.00 -15.00 19 10.91 14.63 +*++ +++++++++++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.79 12.61 +++++*++++++++++++++ Angle PSI LEU 36 -34.00 10.00 19 11.80 14.60 ++++*+++++++++++ +++ Angle PSI LEU 47 94.00 144.00 10 4.17 7.04 ++ +++ + + ++ * Angle PSI CYS 62 148.00 170.00 17 6.50 10.66 ++ ++++++ +++++++ +* Angle PHI ILE 63 -151.00 -129.00 9 5.14 10.16 +++++ + ++ * Angle PHI ASN 93 -85.00 -59.00 8 4.91 8.26 + + + ++ +*+ Angle PSI MET 117 116.00 154.00 17 7.11 17.19 + ++++++++++*++ ++ + Angle PHI TRP 118 -129.00 -69.00 19 7.34 11.93 +++++++++++++++ +*++ Angle PSI ASN 120 -9.00 11.00 17 6.24 10.10 + +*++++++++++ +++ + 35 violated distance constraints. 11 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.57 +/- 0.11 A (0.37..0.81 A; 20 structures) Average heavy atom RMSD to mean : 1.13 +/- 0.10 A (0.95..1.38 A; 20 structures)