Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.68 8 0.0305 0.50 13 20.4 0.42 12 2.5462 14.18 2 11.67 11 0.0366 0.75 17 23.4 0.42 11 2.3882 15.04 3 12.59 10 0.0355 0.67 22 23.2 0.38 9 2.7609 15.64 4 13.15 8 0.0353 0.60 22 26.9 0.51 15 2.6111 14.48 5 13.17 11 0.0354 0.50 23 24.9 0.47 14 2.8282 17.01 6 13.53 10 0.0417 0.93 19 22.8 0.43 15 2.5701 15.75 7 15.35 13 0.0408 0.94 16 24.7 0.79 16 2.8048 16.32 8 15.40 14 0.0430 1.01 25 27.1 0.42 16 2.8140 15.59 9 15.48 14 0.0403 0.61 28 26.8 0.42 20 3.0581 16.22 10 15.51 16 0.0442 0.76 22 25.6 0.42 19 2.9052 14.83 11 15.63 12 0.0343 0.67 22 27.0 0.86 16 3.2178 25.72 12 15.80 17 0.0447 0.86 22 25.2 0.59 17 2.7594 16.42 13 16.04 10 0.0376 0.54 23 27.7 0.42 17 3.5641 30.04 14 16.06 16 0.0431 1.10 21 27.6 0.51 15 2.9623 15.74 15 16.11 12 0.0377 0.68 31 29.5 0.61 16 3.1651 15.83 16 16.15 19 0.0409 0.68 20 26.1 0.86 13 2.9694 25.29 17 16.54 10 0.0436 1.09 30 27.4 0.38 16 2.9060 17.80 18 16.98 15 0.0415 0.87 23 28.6 0.79 20 2.7923 15.63 19 17.03 22 0.0493 0.86 17 25.7 0.39 16 3.0500 17.18 20 17.25 21 0.0493 1.08 24 25.1 0.42 18 2.9063 18.28 Ave 14.96 13 0.0403 0.78 22 25.8 0.52 16 2.8790 17.65 +/- 1.95 4 0.0048 0.19 4 2.1 0.16 3 0.2561 4.14 Min 9.68 8 0.0305 0.50 13 20.4 0.38 9 2.3882 14.18 Max 17.25 22 0.0493 1.10 31 29.5 0.86 20 3.5641 30.04 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HE1 HIS 18 5.50 7 0.21 0.67 *+ + + + + + peak 706 Upper H ILE 32 - QD2 LEU 36 4.42 7 0.21 0.44 + *++ + + + peak 384 Upper H MET 35 - HG LEU 36 5.50 7 0.23 0.63 + ++ + * ++ peak 1020 Upper H LEU 36 - HG LEU 36 3.75 6 0.11 0.40 + + + * ++ peak 1192 Upper QD2 LEU 36 - HD3 PRO 40 3.82 9 0.25 0.46 + +*++ ++ + + peak 254 Upper HA THR 39 - QG2 THR 39 2.85 7 0.12 0.34 *++ + +++ peak 1480 Upper HA VAL 79 - HB3 LEU 84 5.50 9 0.28 0.75 + ++ + ++ + +* peak 578 Upper HA ASN 86 - HB2 LEU 87 5.50 10 0.32 0.49 + +++ ++ + * ++ peak 2308 Upper HB ILE 102 - QG2 VAL 103 3.76 18 0.52 1.10 +++++++++++ +*++ +++ peak 725 Upper H VAL 103 - HD3 ARG 104 5.50 6 0.25 1.09 + + + + + * peak 1973 Upper QG2 VAL 103 - H GLU 109 3.85 6 0.32 0.71 + + ++* + peak 249 Upper HB2 ARG 104 - H SER 108 4.50 6 0.22 0.86 + +* +++ peak 610 VdW HA ASP 28 - CD PRO 29 2.60 10 0.18 0.30 +++ ++ * + +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++*+++++++++++++++ VdW N ILE 42 - CG2 ILE 42 2.85 11 0.18 0.25 + +++ +++ * ++ + VdW CG2 ILE 42 - CD1 ILE 42 3.00 6 0.08 0.24 ++ + * + + VdW CG1 ILE 42 - C ILE 42 2.90 14 0.26 0.33 + ++++++++ * ++ + + VdW CG1 VAL 71 - C VAL 71 2.90 6 0.09 0.27 ++ + * ++ VdW N VAL 79 - CG2 VAL 79 2.85 8 0.10 0.25 *+ + + ++ + + VdW CG1 VAL 90 - C VAL 90 2.90 12 0.20 0.33 +++* +++ + ++ ++ VdW N VAL 103 - CG2 VAL 103 2.85 7 0.11 0.22 * + + + ++ + VdW O VAL 103 - C ARG 104 2.80 14 0.20 0.28 + ++++ ++++ + ++* + VdW H TRP 118 - HE3 TRP 118 1.95 14 0.20 0.32 ++++++ + ++ +*+ ++ VdW CG TRP 118 - O TRP 118 2.90 17 0.35 0.45 ++++++++++* +++ ++ + VdW O PHE 132 - CE3 TRP 135 2.90 10 0.17 0.28 + + +*++++ + + VdW CD1 TRP 135 - N LYS 136 3.05 13 0.19 0.26 + + ++++++++ +* + VdW HD1 TRP 135 - N LYS 136 2.45 10 0.19 0.38 ++ +*+ ++ ++ + Angle PHI VAL 34 -81.00 -61.00 8 4.76 9.60 ++++ +++ * Angle PHI MET 35 -78.00 -58.00 7 3.59 7.60 + + * ++ ++ Angle PSI THR 39 120.00 150.00 6 3.20 9.97 +* + ++ + Angle PSI LEU 47 94.00 144.00 18 6.83 9.70 +++ ++++++++ *++++++ Angle PSI CYS 62 148.00 170.00 14 5.78 12.81 + + ++++ +++ ++++* Angle PHI ILE 63 -151.00 -129.00 10 5.55 17.18 + ++ + + + ++*+ Angle PHI VAL 103 -130.00 -84.00 13 7.01 14.93 ++ ++++ +++++* + Angle PSI VAL 103 108.00 152.00 19 13.81 30.04 + ++++++++++*+++++++ Angle PSI GLU 105 -55.00 -35.00 6 3.91 7.36 + + + * + + Angle PSI SER 108 -45.00 9.00 7 3.39 12.51 + ++*+ + + Angle PSI TRP 118 113.00 153.00 13 5.02 7.50 ++ +++++ ++ + * ++ Angle PHI ILE 119 -78.00 -50.00 18 13.96 18.28 +++++++++++ +++ +++* Angle PHI ASN 120 -107.00 -79.00 12 5.45 9.98 + *++ ++++ ++ ++ Angle PSI GLU 133 -49.00 -29.00 20 9.19 16.53 ++++++++++++++++++*+ Angle PHI GLU 134 -77.00 -57.00 20 7.64 11.15 ++++++++++++++++++*+ Angle PSI GLU 134 -50.00 -30.00 13 5.15 8.20 + ++ ++++++++ + * Angle PSI TRP 135 -52.00 -32.00 15 7.56 10.77 *+ +++ ++++++ +++ + 12 violated distance constraints. 17 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.47 +/- 2.00 A (2.91..12.34 A) Average heavy atom RMSD to mean : 6.68 +/- 1.97 A (3.39..12.68 A)