Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.33 23 0.0158 0.20 8 10.8 0.30 1 1.0310 8.53 2 4.18 22 0.0164 0.30 11 12.8 0.36 3 1.1048 5.77 3 5.07 31 0.0232 0.63 13 14.4 0.31 2 1.0809 7.32 4 5.15 38 0.0253 0.65 11 13.2 0.35 1 0.9047 5.71 5 5.21 24 0.0215 0.59 9 14.6 0.31 2 1.4369 8.95 6 5.30 35 0.0249 0.61 9 14.9 0.30 1 1.0981 8.05 7 5.41 32 0.0226 0.60 12 15.1 0.32 1 1.2063 8.68 8 5.41 32 0.0251 0.71 12 14.1 0.33 2 0.9429 6.37 9 5.47 41 0.0200 0.26 13 16.6 0.40 1 1.2316 7.39 10 5.52 29 0.0216 0.51 10 17.4 0.32 1 1.1729 8.24 11 5.69 33 0.0246 0.42 11 15.8 0.31 3 1.3111 7.38 12 5.75 43 0.0265 0.40 6 15.7 0.29 5 1.5411 8.17 13 5.83 43 0.0272 0.47 12 14.6 0.32 1 1.1888 6.43 14 5.94 35 0.0253 0.61 11 16.1 0.33 2 1.1571 7.44 15 6.05 37 0.0246 0.66 13 15.4 0.39 3 1.3878 7.91 16 6.05 38 0.0248 0.62 14 16.1 0.32 1 1.0080 6.06 17 6.06 35 0.0228 0.62 15 15.3 0.50 1 1.1441 7.29 18 6.34 32 0.0243 0.62 14 18.1 0.32 2 0.9614 6.23 19 6.41 45 0.0316 0.75 6 14.1 0.29 3 1.4392 7.50 20 6.43 39 0.0280 0.62 12 16.7 0.32 1 1.2073 5.69 Ave 5.53 34 0.0238 0.54 11 15.1 0.33 2 1.1778 7.25 +/- 0.73 6 0.0036 0.15 2 1.6 0.05 1 0.1708 1.01 Min 3.33 22 0.0158 0.20 6 10.8 0.29 1 0.9047 5.69 Max 6.43 45 0.0316 0.75 15 18.1 0.50 5 1.5411 8.95 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 5.50 12 0.09 0.18 ++++ * + +++++ + peak 83 Upper HB3 LEU 17 - HD2 HIS 18 5.28 6 0.07 0.31 + + ++ + * peak 689 Upper HA HIS 18 - HE1 HIS 18 5.50 11 0.35 0.71 +++ +* +++++ + peak 706 Upper HD2 HIS 18 - HA THR 80 4.72 10 0.10 0.22 + ++ +++++*+ peak 500 Upper HE1 HIS 18 - HD22 ASN 19 5.50 9 0.09 0.40 ++ + +++++ * peak 1715 Upper H ASN 19 - QG2 VAL 20 4.03 11 0.15 0.33 +++ ++ +++*+ + peak 212 Upper HB2 PHE 21 - H TYR 23 5.50 8 0.08 0.22 ++ + * + +++ peak 1790 Upper H VAL 31 - HG12 ILE 32 5.50 6 0.07 0.29 + * + ++ + peak 1441 Upper H LEU 36 - HG LEU 36 3.99 10 0.12 0.37 +++ * + + +++ + peak 1192 Upper HG13 ILE 42 - H VAL 43 4.42 6 0.06 0.14 ++* + ++ peak 2140 Upper QD1 ILE 42 - HA VAL 43 3.89 6 0.06 0.18 + + + + *+ peak 276 Upper HD2 PRO 48 - H GLY 49 5.50 20 0.13 0.15 +++++++++++++++*++++ peak 1556 Upper HB3 PHE 50 - HB ILE 63 5.45 16 0.24 0.51 +++ +++ ++++ *+ ++++ peak 2240 Upper QE PHE 50 - H GLN 51 5.50 7 0.09 0.26 * ++ ++ ++ peak 1168 Upper HB2 GLN 51 - HA ILE 63 5.50 11 0.11 0.41 ++ +++ +++++ * peak 325 Upper QD PHE 53 - H CYS 62 5.50 8 0.08 0.32 ++ *+ +++ + peak 927 Upper QG2 ILE 63 - QG1 VAL 71 5.50 8 0.07 0.19 + * ++ + + ++ peak 1701 Upper H VAL 79 - HB VAL 79 3.30 7 0.05 0.16 + ++ * + + + peak 1481 Upper HA VAL 79 - QD1 LEU 84 5.50 11 0.11 0.20 + + + + + ++*+++ peak 2623 Upper QG1 VAL 79 - H GLU 85 4.86 8 0.07 0.25 * ++ + +++ + peak 470 Upper QG2 VAL 98 - HB3 LYS 114 4.95 7 0.07 0.23 + +* + + ++ peak 886 Upper H ILE 102 - HB3 MET 111 4.72 12 0.10 0.15 ++ ++++ *++ + ++ peak 580 Upper HB ILE 102 - H VAL 103 3.71 20 0.19 0.24 ++++++++++++*+++++++ peak 1116 Upper HB VAL 103 - H ARG 104 3.97 11 0.09 0.16 +++ ++ +*++++ peak 14 Upper QG2 VAL 103 - HA SER 108 4.31 20 0.18 0.29 +++*++++++++++++++++ peak 787 Upper QG2 VAL 103 - HG2 MET 111 3.88 6 0.09 0.11 * + ++ + + peak 840 Upper HB2 LYS 114 - HA TYR 116 5.50 13 0.14 0.23 + ++ + ++ +*++ +++ peak 875 Upper HG3 GLU 145 - H LYS 148 5.50 6 0.04 0.16 + + + + * + peak 1101 VdW N VAL 20 - CG2 VAL 20 2.85 10 0.12 0.24 ++ *+ +++++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.30 ++*+++++++++++++++++ VdW CG1 ILE 42 - C ILE 42 2.90 12 0.21 0.24 + +++ + + +++ +* + VdW HG12 ILE 42 - C ILE 42 2.50 14 0.20 0.25 + + + ++++++ +++* + VdW CG2 ILE 63 - C ILE 63 2.90 8 0.16 0.30 ++ * ++ + + + VdW N VAL 71 - CG1 VAL 71 2.85 10 0.14 0.23 + + + ++ ++ *++ VdW CG2 VAL 71 - C VAL 71 2.90 13 0.19 0.32 +++ +++++ ++ *++ VdW CG1 VAL 79 - C VAL 79 2.90 9 0.15 0.33 + + +* + +++ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.23 0.24 ++++*+++++++++++++++ Angle PSI LEU 47 94.00 144.00 19 6.93 8.68 ++++++*++++++++ ++++ 28 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.35 +/- 3.33 A (3.95..15.55 A) Average heavy atom RMSD to mean : 7.51 +/- 3.28 A (4.13..15.45 A)