Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.64 29 0.0322 0.96 7 13.9 0.33 4 1.4292 7.58 2 8.74 33 0.0336 0.97 5 12.8 0.33 2 1.3308 8.63 3 8.95 33 0.0332 0.96 5 14.0 0.33 3 1.3584 9.69 4 9.13 34 0.0347 0.96 5 14.8 0.33 2 1.2595 8.42 5 9.20 32 0.0330 0.96 10 14.4 0.33 3 1.3387 9.03 6 9.21 29 0.0332 0.97 6 15.2 0.32 4 1.4073 8.84 7 9.22 34 0.0337 0.96 8 14.4 0.31 2 1.3941 8.22 8 9.24 32 0.0333 0.97 8 14.7 0.33 2 1.3181 7.34 9 9.33 31 0.0330 0.97 6 14.9 0.31 5 1.7953 15.41 10 9.37 34 0.0349 0.96 5 14.1 0.33 3 1.3912 8.44 11 9.39 38 0.0337 0.96 6 14.7 0.33 5 1.5441 8.32 12 9.44 34 0.0335 0.96 7 15.1 0.32 4 1.5510 7.98 13 9.46 37 0.0336 0.96 7 15.7 0.33 2 1.2995 8.81 14 9.50 23 0.0344 0.97 11 14.4 0.33 2 1.1433 7.45 15 9.59 33 0.0333 0.96 7 16.6 0.33 3 1.3083 8.59 16 9.60 28 0.0330 0.97 8 15.7 0.31 2 1.7862 16.24 17 9.65 32 0.0330 0.97 9 15.0 0.44 2 1.8628 18.72 18 9.66 35 0.0337 0.96 6 16.5 0.33 6 1.5241 7.90 19 9.79 38 0.0349 0.96 8 14.9 0.33 3 1.4700 8.06 20 9.95 28 0.0325 0.97 10 16.8 0.31 3 1.7947 16.36 Ave 9.35 32 0.0335 0.96 7 14.9 0.33 3 1.4653 10.00 +/- 0.32 4 0.0007 0.00 2 1.0 0.03 1 0.1970 3.43 Min 8.64 23 0.0322 0.96 5 12.8 0.31 2 1.1433 7.34 Max 9.95 38 0.0349 0.97 11 16.8 0.44 6 1.8628 18.72 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ASP 28 - QB PRO 29 4.41 13 0.27 0.36 +++++ + ++ +*++ + peak 1587 Upper HA ILE 32 - QD1 ILE 32 3.54 12 0.18 0.22 ++ +++ + ++ +++* peak 2002 Upper HB3 LEU 36 - H ASP 37 4.13 9 0.18 0.27 + + * + + + + ++ peak 1433 Upper H ILE 42 - QG2 ILE 42 3.50 12 0.19 0.27 +++*+ + ++++ + + peak 55 Upper H ILE 42 - QQG VAL 43 4.46 11 0.16 0.27 +++ ++ ++++ +* peak 1976 Upper HA ILE 42 - QG1 VAL 43 4.62 18 0.39 0.66 ++++++ +*++++ ++++++ peak 2943 Upper HA ILE 42 - QQG VAL 43 3.95 14 0.26 0.36 ++*+++ + ++++ + ++ peak 2839 Upper HA ILE 42 - QQG VAL 75 4.07 20 0.25 0.29 +++*++++++++++++++++ peak 2793 Upper QG2 ILE 42 - H LYS 74 4.34 20 0.37 0.45 ++++++++++++++++++*+ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.63 19 0.33 0.40 +++*+++++++++ ++++++ peak 3258 Upper HB VAL 43 - H SER 44 4.00 16 0.19 0.23 ++++*+ + ++++ +++++ peak 69 Upper QG2 VAL 43 - H VAL 75 4.61 18 0.25 0.32 ++++++ ++++++ +*++++ peak 831 Upper H ALA 45 - H THR 46 3.99 20 0.40 0.43 +++++++++++++++*++++ peak 507 Upper HA ALA 45 - QG2 THR 46 4.48 20 0.96 0.97 +++++++++++++++++++* peak 285 Upper HA ALA 45 - H ARG 104 4.16 20 0.34 0.45 ++++++*+++++++++++++ peak 9 Upper QB ALA 45 - HB THR 46 4.57 20 0.27 0.29 ++++*+++++++++++++++ peak 3542 Upper H THR 46 - QG2 THR 46 3.60 20 0.26 0.27 ++++*+++++++++++++++ peak 500 Upper H THR 46 - QG GLU 105 4.14 16 0.18 0.22 ++++++++ ++++*+ ++ peak 501 Upper HB THR 46 - HA LEU 47 4.42 20 0.41 0.45 ++++*+++++++++++++++ peak 3543 Upper QG2 THR 46 - H GLY 49 4.82 20 0.44 0.52 +++++++++++++++*++++ peak 1181 Upper HG LEU 47 - HB THR 115 4.88 18 0.24 0.29 + +*+++++++++ ++++++ peak 2447 Upper QQD LEU 59 - HE3 TRP 118 3.75 6 0.11 0.38 + + *+ + + peak 449 Upper H GLY 69 - H GLU 70 4.02 11 0.19 0.44 * +++++ +++++ peak 638 Upper HA GLU 70 - HA VAL 71 3.99 20 0.40 0.41 ++++++++++++++++*+++ peak 1765 Upper H LYS 74 - QQG VAL 75 4.36 12 0.21 0.26 *++ ++++ + ++ ++ peak 2010 Upper HA VAL 79 - QB LEU 84 4.35 15 0.22 0.27 +++++ ++ + ++*++ ++ peak 576 Upper H GLU 94 - QD TYR 95 4.70 7 0.17 0.39 + ++ +*+ + peak 1217 Upper HB VAL 98 - HB THR 99 4.71 20 0.37 0.40 +++*++++++++++++++++ peak 2617 Upper QG2 THR 99 - HA LYS 114 4.57 18 0.26 0.39 +++ ++++++++ ++++++* peak 2604 Upper H ARG 104 - H GLU 109 4.12 16 0.41 0.55 *+++++++ ++++++ ++ peak 251 Upper H ASP 106 - H SER 108 4.50 16 0.45 0.58 +++*++++ ++++++ ++ peak 608 Upper H ASN 107 - H SER 108 3.02 16 0.26 0.35 +++++*++ ++++++ ++ peak 424 Upper H LYS 121 - QB ALA 122 4.23 12 0.19 0.31 +++ + ++ ++ + +*+ peak 1227 Upper QD PHE 132 - H GLU 134 4.41 6 0.17 0.28 ++ + * + + peak 182 VdW HA ASP 28 - CD PRO 29 2.60 8 0.18 0.29 +++ + ++ *+ VdW CG2 ILE 32 - C ILE 32 2.90 11 0.19 0.24 ++ +++*+ + + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++*++++++ VdW CG2 ILE 42 - C ILE 42 2.90 6 0.18 0.23 ++ + * ++ VdW CG1 VAL 43 - C VAL 43 2.90 18 0.28 0.33 ++++++ ++++++ ++++*+ VdW C ASN 107 - N GLU 109 2.95 6 0.16 0.21 + + * ++ + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.29 0.31 +++++++++++++++++*++ Angle PSI SER 44 123.00 143.00 13 5.02 7.34 ++*+++ + ++ ++ ++ Angle PHI ALA 45 -145.00 -125.00 6 3.71 6.04 + +* ++ + Angle PSI LEU 47 94.00 144.00 20 8.53 9.87 +++++++++++++++++++* 34 violated distance constraints. 3 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.90 +/- 0.16 A (0.67..1.15 A) Average heavy atom RMSD to mean : 1.44 +/- 0.15 A (1.22..1.70 A)