Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.15 27 0.0242 0.50 7 17.6 0.30 8 1.8491 10.39 2 6.86 37 0.0241 0.41 9 19.4 0.30 12 2.1763 8.56 3 7.95 43 0.0269 0.53 10 21.1 0.34 17 2.3256 9.95 4 9.03 41 0.0286 0.64 15 23.7 0.39 7 2.1826 11.94 5 9.05 43 0.0261 0.37 16 22.3 0.51 10 2.2836 10.65 6 9.89 43 0.0327 0.57 13 21.0 0.35 18 2.8209 11.67 7 10.50 60 0.0317 0.47 21 25.5 0.37 11 2.0897 8.60 8 11.45 59 0.0324 0.66 15 24.2 0.33 18 3.1804 20.50 9 12.22 67 0.0367 0.51 16 27.6 0.37 12 2.6472 12.89 10 12.45 50 0.0358 0.88 18 26.4 0.32 15 3.1329 17.51 11 12.81 70 0.0408 0.93 14 26.7 0.39 14 2.4492 13.60 12 12.99 53 0.0383 1.00 20 27.8 0.44 11 2.4193 10.91 13 13.09 51 0.0341 0.62 25 27.1 0.40 13 2.5669 20.66 14 14.33 79 0.0403 0.64 18 29.5 0.40 13 2.8168 18.56 15 14.36 51 0.0378 0.84 27 29.1 0.63 8 2.2306 11.63 16 14.44 72 0.0423 0.87 21 28.8 0.36 17 2.6093 12.31 17 14.44 61 0.0436 0.95 19 25.4 0.53 14 2.8274 12.31 18 14.47 67 0.0428 1.00 20 28.7 0.37 15 2.6200 14.75 19 14.48 80 0.0437 0.86 18 29.0 0.31 18 2.7572 10.26 20 14.63 67 0.0409 0.82 27 32.0 0.41 10 2.0875 9.14 Ave 11.78 56 0.0352 0.70 17 25.6 0.39 13 2.5036 12.84 +/- 2.70 14 0.0064 0.20 5 3.7 0.08 3 0.3478 3.62 Min 6.15 27 0.0241 0.37 7 17.6 0.30 7 1.8491 8.56 Max 14.63 80 0.0437 1.00 27 32.0 0.63 18 3.1804 20.66 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 17 - QD2 LEU 17 3.01 11 0.18 0.46 + + + *+ ++++ ++ peak 88 Upper HE1 HIS 18 - QD2 LEU 84 5.39 9 0.08 0.28 + + * ++ + + ++ peak 27 Upper QG1 VAL 20 - HG LEU 87 4.02 19 0.22 0.44 +++++++ +++++*++++++ peak 1818 Upper QG1 VAL 20 - HA LYS 114 5.03 9 0.09 0.26 +++ + ++ + +* peak 867 Upper HA PHE 21 - QG1 VAL 75 4.11 11 0.17 0.36 ++*++ +++ +++ peak 2425 Upper HB2 PHE 21 - H TYR 23 5.50 11 0.12 0.36 + ++ ++ ++ +* ++ peak 1790 Upper QG1 VAL 22 - HG2 GLN 27 5.15 6 0.05 0.18 + +++ +* peak 2563 Upper QD TYR 23 - HG LEU 47 5.50 8 0.10 0.41 ++ +++ + + * peak 71 Upper H GLN 27 - HD22 ASN 131 5.50 7 0.08 0.22 ++ +++ +* peak 1795 Upper HB VAL 31 - HZ2 TRP 135 4.74 8 0.10 0.51 + + *++ + + + peak 561 Upper HA ILE 32 - QD1 ILE 32 3.47 14 0.18 0.28 +++*++ ++ ++++ ++ peak 2002 Upper HB ILE 32 - HG3 PRO 40 3.77 8 0.11 0.29 + + * +++++ peak 173 Upper QG2 ILE 32 - HD2 PRO 40 4.18 6 0.06 0.12 *+ ++ + + peak 1436 Upper H ASN 33 - QD2 LEU 36 4.57 7 0.06 0.20 + ++ +* ++ peak 351 Upper HB3 GLU 41 - H ILE 42 3.61 13 0.17 0.45 * + ++++++++++ + peak 54 Upper HA ILE 42 - H VAL 75 5.00 6 0.07 0.33 * ++++ + peak 833 Upper QB ALA 45 - HB2 LYS 74 4.93 7 0.08 0.38 + ++ ++ +* peak 481 Upper QB ALA 45 - HB3 LYS 74 5.13 7 0.07 0.27 + ++ + + *+ peak 484 Upper HB3 LEU 47 - HB VAL 71 5.40 7 0.09 0.34 + + *+ +++ peak 1522 Upper HG LEU 47 - H PHE 50 4.17 7 0.16 1.00 + + * + +++ peak 1734 Upper HG LEU 47 - HB THR 115 5.50 6 0.08 0.35 + + ++ + * peak 2447 Upper QD1 LEU 47 - H PHE 50 5.21 16 0.13 0.25 +++++++++++ + + *++ peak 1730 Upper QD2 LEU 47 - H VAL 71 4.46 9 0.08 0.23 ++ ++ * + + ++ peak 1531 Upper HD3 PRO 48 - HA ASP 125 3.93 18 0.19 0.29 + *++++++++++++++++ peak 302 Upper QD PHE 50 - HB3 GLN 51 4.55 18 0.23 0.42 ++++ + +++++++*+++++ peak 172 Upper QD PHE 50 - HB VAL 71 4.71 7 0.12 0.52 ++ + +++* peak 175 Upper HB2 GLN 51 - QD PHE 53 3.64 6 0.06 0.15 ++ + + +* peak 124 Upper HG3 GLN 51 - H ARG 52 3.93 9 0.08 0.21 * + ++ + ++ + + peak 1852 Upper HG3 GLN 51 - QG2 VAL 64 3.50 15 0.15 0.27 ++++ ++ ++++ ++++ * peak 1753 Upper HB3 ARG 52 - H CYS 62 5.50 6 0.08 0.21 * + + ++ + peak 930 Upper HG LEU 59 - HE3 TRP 118 4.99 13 0.15 0.44 ++ +++*++ ++++ + peak 456 Upper HA CYS 62 - QE TYR 95 4.25 6 0.07 0.21 + ++* ++ peak 506 Upper H ILE 63 - H TRP 118 4.96 7 0.07 0.21 ++ + +* + + peak 993 Upper HA3 GLY 69 - H GLU 70 3.01 6 0.15 0.56 + + + + + * peak 434 Upper QG1 VAL 75 - H MET 77 3.43 15 0.14 0.24 + +++ + ++ + +*+++++ peak 87 Upper HB2 ASN 86 - QB ALA 89 4.57 6 0.06 0.16 ++ ++ * + peak 1864 Upper HB2 ASN 86 - HD21 ASN 162 5.07 13 0.12 0.20 ++++ *++++ ++ ++ peak 2136 Upper HB3 ASN 86 - HD21 ASN 162 4.46 10 0.11 0.29 ++++ + *++ ++ peak 1848 Upper HB3 ASN 86 - HD22 ASN 162 4.36 8 0.09 0.22 + + ++ * +++ peak 1641 Upper HA GLU 94 - H ILE 119 5.50 14 0.15 0.35 + +++++ +*+ +++++ peak 667 Upper HB VAL 98 - H ASN 162 3.07 10 0.24 1.00 + +++ + + ++*+ peak 1806 Upper QG2 VAL 98 - HA LYS 114 5.18 7 0.10 0.39 + * ++ +++ peak 2463 Upper QG2 VAL 98 - HG3 MET 117 4.82 7 0.10 0.41 + + ++ +*+ peak 2458 Upper HA THR 99 - H ASN 162 4.67 19 0.21 0.37 ++++++++++++ ++++*++ peak 334 Upper H VAL 100 - QG1 VAL 113 5.01 8 0.11 0.37 + + ++++ *+ peak 844 Upper H GLY 101 - HB ILE 102 5.50 14 0.25 0.48 + ++++++ + ++* +++ peak 978 Upper H ILE 102 - HG13 ILE 102 4.82 6 0.04 0.14 + + * + ++ peak 1947 Upper HB ILE 102 - H VAL 103 3.50 6 0.09 0.34 + + * + ++ peak 1116 Upper HG13 ILE 102 - HB2 MET 111 5.50 7 0.07 0.18 + +++ + *+ peak 827 Upper QG2 VAL 103 - HB2 MET 111 3.99 7 0.08 0.21 ++ + * + ++ peak 818 Upper H VAL 113 - QG1 VAL 113 3.78 6 0.06 0.22 + + + + +* peak 892 Upper H LYS 136 - HD3 ARG 137 5.30 11 0.10 0.19 ++*+++ +++ ++ peak 1520 Upper H ARG 137 - HG LEU 138 5.38 6 0.18 0.85 + + ++ +* peak 1140 Upper HB2 LEU 138 - HE1 HIS 139 4.30 9 0.14 0.54 + * + ++ ++++ peak 642 Upper HG LEU 138 - HD2 HIS 139 4.20 6 0.11 0.47 + + + ++ * peak 487 Upper QD1 ILE 144 - H LYS 148 4.66 6 0.06 0.15 + + + ++ * peak 2087 Upper HG13 ILE 150 - H MET 151 4.23 9 0.13 0.32 +++* + ++ + + peak 1279 Upper HA LYS 155 - H LYS 156 3.36 6 0.07 0.21 + ++ * ++ peak 118 VdW CG1 VAL 20 - C VAL 20 2.90 7 0.11 0.32 ++ * +++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++*++++++++++++++++ VdW CG1 ILE 42 - C ILE 42 2.90 20 0.25 0.28 ++++++++++++++*+++++ VdW HG12 ILE 42 - C ILE 42 2.50 19 0.25 0.30 +++++++++++++*+++++ VdW CG2 VAL 75 - C VAL 75 2.90 6 0.11 0.33 + ++ + +* VdW CG2 ILE 102 - CD1 ILE 102 3.00 7 0.09 0.23 + * + + + ++ VdW CG1 ILE 102 - C ILE 102 2.90 20 0.25 0.32 +++++++++++++++++*++ VdW HG12 ILE 102 - C ILE 102 2.50 7 0.18 0.38 + ++ + +*+ VdW HA ASP 123 - CD PRO 124 2.60 13 0.22 0.30 ++ +++++*+++ + + VdW CB PRO 124 - H ASP 125 2.55 6 0.08 0.26 + + +*+ + VdW CG2 ILE 144 - C ILE 144 2.90 6 0.15 0.29 + + + * + + Angle PHI PHE 21 -129.00 -95.00 12 6.04 14.11 ++ ++ +++ +*++ + Angle PSI THR 39 120.00 150.00 10 5.17 9.12 + + *+++ + + ++ Angle PSI PRO 40 116.00 150.00 8 4.32 7.04 + + + + ++ +* Angle PSI ILE 42 123.00 143.00 10 5.30 7.63 * + ++ +++++ + Angle PSI LEU 47 94.00 144.00 18 8.43 13.60 ++++++++++*+++ ++ ++ Angle PSI CYS 62 148.00 170.00 15 6.88 12.89 +++ +++*++++ ++++ Angle PHI ILE 63 -151.00 -129.00 12 5.76 11.15 + ++ +++++ +*++ Angle PSI ASN 86 -50.00 -30.00 14 6.72 14.75 ++++++ +++ ++ +* + Angle PHI LEU 87 -72.00 -52.00 8 3.90 7.30 ++++* ++ + Angle PHI ASP 88 -73.00 -53.00 8 3.83 9.35 + + +*+++ + Angle PHI TYR 116 -125.00 -97.00 9 5.85 20.66 + + *++++ ++ Angle PSI ASN 120 -9.00 11.00 6 3.52 8.73 ++ ++*+ Angle PSI GLU 133 -49.00 -29.00 8 4.56 10.26 +++ + + + +* Angle PHI GLU 134 -77.00 -57.00 7 3.91 8.76 +++ + + * + Angle PSI ARG 137 -51.00 -31.00 13 5.80 16.45 ++ + * +++ ++++++ Angle PHI LEU 138 -91.00 -71.00 14 6.94 20.50 ++ + * +++ +++++++ Angle PSI ILE 144 -54.00 -34.00 7 3.68 7.50 ++ * + + + + 58 violated distance constraints. 17 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 3.45 +/- 2.09 A (1.48..8.50 A) Average heavy atom RMSD to mean : 4.04 +/- 2.04 A (2.20..9.02 A)