Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.61 15 0.0193 0.36 7 14.4 0.35 7 2.0284 11.05 2 6.93 15 0.0195 0.35 12 15.2 0.36 8 1.9116 10.59 3 6.98 20 0.0197 0.34 10 14.3 0.42 6 1.9183 11.39 4 6.99 17 0.0209 0.64 7 13.4 0.35 9 2.0685 11.30 5 7.01 19 0.0209 0.59 5 14.5 0.35 10 2.0558 12.69 6 7.06 17 0.0200 0.36 7 15.0 0.36 7 1.9957 11.01 7 7.09 19 0.0194 0.33 8 14.7 0.48 8 1.9808 10.99 8 7.20 19 0.0205 0.40 8 14.8 0.36 8 2.0317 11.34 9 7.47 19 0.0204 0.35 6 15.9 0.37 10 2.0769 11.61 10 7.53 21 0.0213 0.58 6 15.9 0.34 10 2.0489 11.56 11 7.53 21 0.0210 0.36 7 15.5 0.44 7 2.0354 13.84 12 7.54 22 0.0217 0.61 7 16.0 0.32 10 2.1248 11.42 13 7.56 19 0.0219 0.61 8 14.7 0.44 7 1.9466 11.79 14 7.59 21 0.0200 0.43 9 15.8 0.38 8 2.0480 12.35 15 7.60 19 0.0224 0.57 8 16.5 0.34 7 1.8067 8.86 16 7.71 20 0.0220 0.59 9 17.6 0.41 7 1.7643 8.72 17 7.75 21 0.0218 0.43 7 15.9 0.33 13 2.2371 12.84 18 7.76 24 0.0212 0.34 11 16.3 0.35 9 2.0008 12.47 19 7.77 18 0.0210 0.63 11 16.8 0.35 10 1.8808 9.45 20 7.80 21 0.0204 0.35 11 16.0 0.47 8 2.0339 11.56 Ave 7.37 19 0.0208 0.46 8 15.5 0.38 8 1.9998 11.34 +/- 0.34 2 0.0009 0.12 2 1.0 0.05 2 0.1047 1.23 Min 6.61 15 0.0193 0.33 5 13.4 0.32 6 1.7643 8.72 Max 7.80 24 0.0224 0.64 12 17.6 0.48 13 2.2371 13.84 Cut 0.20 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 3.67 7 0.11 0.51 + ++ + * ++ peak 222 Upper QD1 LEU 17 - HA3 GLY 78 3.97 8 0.11 0.29 + + * + +++ + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 8 0.11 0.32 + + * + +++ + peak 527 Upper QB ASN 19 - HB VAL 75 3.93 7 0.15 0.36 *++ ++ + + peak 125 Upper H VAL 20 - QQG VAL 75 3.25 7 0.12 0.38 + * ++ ++ + peak 795 Upper QD PHE 21 - QQG VAL 71 3.47 16 0.22 0.28 +++ ++++ +++++ *+++ peak 3330 Upper HA ARG 38 - HB THR 39 4.16 20 0.26 0.30 +++++++*++++++++++++ peak 238 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.19 0.39 ++++ ++++ + + *+ + peak 2793 Upper QD1 ILE 42 - H VAL 43 4.54 18 0.24 0.43 +++++ +++++++*++++ + peak 3258 Upper H VAL 43 - HB VAL 75 4.31 7 0.21 0.63 + + ++ ++ * peak 2781 Upper HB VAL 43 - H VAL 75 4.84 19 0.32 0.41 +++++++++++++++++*+ peak 2552 Upper QB ALA 45 - HB THR 46 4.47 17 0.22 0.35 + ++++++ +++*++++ ++ peak 3542 Upper H MET 77 - QE MET 77 4.15 13 0.21 0.33 ++ +++*+++ + ++ + peak 4340 Upper QQG VAL 79 - H LEU 87 4.21 7 0.16 0.29 + + + +*+ + peak 2965 Upper HA GLU 83 - HD22 ASN 86 4.78 9 0.20 0.35 * ++ ++ +++ + peak 2212 Upper QG1 VAL 98 - HG2 MET 117 4.30 7 0.12 0.36 + ++* + ++ peak 915 Upper H THR 99 - HB THR 99 3.20 9 0.15 0.33 ++ ++ +++ + * peak 2201 Upper QD1 ILE 102 - HG2 MET 111 3.97 14 0.20 0.24 ++* ++++ ++++ +++ peak 3256 Upper QQG VAL 103 - H SER 108 4.06 17 0.24 0.36 ++++ +++++++++ *+++ peak 609 Upper H ARG 104 - H GLU 109 4.25 14 0.22 0.26 ++ +++*+ ++++++ + peak 251 Upper HG3 MET 111 - H ALA 112 4.42 20 0.29 0.38 +++++++*++++++++++++ peak 848 Upper HA LYS 140 - HB ILE 144 5.40 8 0.19 0.21 * + + + + + + + peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.09 18 0.21 0.25 +++++++ +++++*+ ++++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 18 0.23 0.29 +++++++++++++*+ +++ peak 2091 Upper H VAL 168 - H LEU 169 3.97 10 0.19 0.36 ++++++ *+ + + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.25 0.27 *+++++++++++++++++++ VdW O LEU 36 - CB ASP 37 2.90 16 0.22 0.28 + ++++++++++++ *+ + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++*+++++++++ VdW CG1 VAL 90 - C VAL 90 2.90 7 0.11 0.23 ++ + + + +* VdW O ARG 104 - O ASN 107 2.60 20 0.32 0.37 ++++++++*+++++++++++ VdW O ASN 120 - C LYS 121 2.80 20 0.37 0.48 ++++++*+++++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 15 0.25 0.31 ++ +*+ +++++++ +++ Angle PHI VAL 34 -81.00 -61.00 6 3.12 6.38 + + +*+ + Angle PSI VAL 34 -51.00 -31.00 14 5.51 6.90 + +++++*++ +++ + + Angle PSI MET 35 -35.00 -15.00 20 10.45 12.35 +++++++++++++*++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.67 10.93 +++++++++++++*++++++ Angle PSI LEU 36 -34.00 10.00 16 10.12 13.84 + ++++++++*+++ ++ + Angle PSI CYS 62 148.00 170.00 18 6.02 7.94 +++++ ++++++++ +*+++ Angle PHI ILE 63 -151.00 -129.00 18 6.50 8.29 + +++ ++++++++++*+++ Angle PSI LEU 76 104.00 128.00 6 3.62 6.24 + + + +* + Angle PSI ASN 120 -9.00 11.00 13 5.45 8.21 +* +++ +++ + + +++ 25 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.42 +/- 0.10 A (0.30..0.70 A; 20 structures) Average heavy atom RMSD to mean : 0.97 +/- 0.07 A (0.84..1.15 A; 20 structures)