Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.80 52 0.0335 0.68 14 20.2 0.37 8 2.0413 8.92 2 10.08 41 0.0284 0.50 14 20.3 0.62 13 2.7722 17.39 3 10.53 55 0.0415 0.66 16 20.2 0.38 6 1.9028 7.25 4 10.81 61 0.0444 0.95 15 19.8 0.32 16 2.3891 9.39 5 12.87 56 0.0409 0.63 22 23.0 0.65 12 2.0528 10.33 6 14.44 54 0.0502 1.15 20 22.9 0.45 13 2.6011 16.30 7 15.89 70 0.0558 1.09 19 21.6 0.38 23 2.8261 13.84 8 16.13 65 0.0505 0.89 20 22.7 0.33 24 3.9114 23.19 9 16.60 71 0.0467 0.89 20 25.5 0.37 26 4.0241 20.28 10 17.98 74 0.0467 0.93 23 26.5 0.42 23 4.4489 30.26 11 18.53 66 0.0512 0.97 37 31.0 0.38 18 3.1593 15.38 12 19.20 59 0.0627 1.23 22 21.1 0.40 16 3.3229 18.87 13 20.20 53 0.0403 0.83 23 26.0 0.36 17 5.6798 43.51 14 20.72 69 0.0466 0.69 16 22.7 0.42 23 5.7226 42.95 15 20.73 73 0.0603 0.89 23 24.1 0.46 15 3.8244 27.60 16 22.63 70 0.0643 1.24 27 31.0 0.40 23 3.8276 19.19 17 22.94 66 0.0541 0.69 36 32.4 0.58 16 4.0308 30.18 18 23.53 82 0.0681 1.03 31 28.8 0.42 30 3.6929 16.21 19 23.58 81 0.0602 1.00 38 31.4 0.54 24 3.6933 14.93 20 23.67 87 0.0655 1.39 28 29.7 0.53 21 3.9665 24.13 Ave 17.49 65 0.0506 0.92 23 25.0 0.44 18 3.4945 20.51 +/- 4.79 11 0.0106 0.23 7 4.2 0.09 6 1.0433 9.95 Min 8.80 41 0.0284 0.50 14 19.8 0.32 6 1.9028 7.25 Max 23.67 87 0.0681 1.39 38 32.4 0.65 30 5.7226 43.51 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 HIS 18 - H ASN 19 3.57 7 0.10 0.33 ++ +* + + + peak 209 Upper HD2 HIS 18 - H SER 81 5.00 6 0.18 1.23 ++ * + ++ peak 489 Upper H VAL 20 - QG1 VAL 75 4.77 6 0.09 0.49 ++ + + *+ peak 499 Upper HB VAL 20 - HA LEU 76 4.50 10 0.08 0.20 + ++ ++ +* +++ peak 513 Upper HA PHE 21 - QG2 VAL 22 4.08 6 0.10 0.47 +++ + * + peak 2425 Upper HB3 PHE 21 - HB2 LYS 74 4.00 11 0.12 0.30 ++++ * + + + +++ peak 144 Upper QG1 VAL 22 - H VAL 75 5.40 6 0.07 0.36 +++ + + * peak 837 Upper HB VAL 31 - H ASN 33 5.50 6 0.06 0.22 ++ + + + * peak 2698 Upper QG2 VAL 31 - HB ILE 32 5.50 8 0.11 0.37 *+ + + + + + + peak 2668 Upper H ILE 32 - QD2 LEU 36 4.52 6 0.10 0.50 ++ + + * + peak 1947 Upper HB ILE 32 - H LEU 36 4.86 11 0.16 0.52 ++++* +++ ++ + peak 175 Upper QG2 ILE 32 - HD2 PRO 40 4.38 7 0.08 0.40 ++ + + * + + peak 1436 Upper QG2 ILE 32 - HD3 PRO 40 3.68 10 0.09 0.28 ++*+ + +++ ++ peak 1433 Upper HG13 ILE 32 - QD2 LEU 36 3.82 16 0.31 0.58 ++ ++ * +++++++++++ peak 1427 Upper HB2 ASN 33 - H ARG 38 4.78 11 0.14 0.36 ++++ +++ +++* peak 1637 Upper QG1 VAL 34 - HB3 MET 35 5.04 6 0.05 0.13 ++++ * + peak 1470 Upper H VAL 43 - QB ALA 45 5.50 17 0.25 1.23 ++++ ++++++ +++*+++ peak 1407 Upper H ALA 45 - HA VAL 75 3.25 20 0.39 1.24 +++++++++++++++*++++ peak 1386 Upper QB ALA 45 - QG2 VAL 75 2.91 10 0.11 0.40 +*+ + + + + ++ + peak 295 Upper HB2 LEU 47 - H GLY 73 5.50 8 0.07 0.14 +++ *+ ++ + peak 1750 Upper HG LEU 47 - H PHE 50 4.95 6 0.05 0.24 + ++ *+ + peak 1734 Upper HG LEU 47 - HB2 PHE 50 5.50 11 0.17 0.40 ++ ++ ++ +++ * + peak 1564 Upper H GLY 49 - QG2 VAL 71 4.58 11 0.13 0.39 + + ++ +++*+ ++ peak 1181 Upper H PHE 50 - H GLY 69 5.50 7 0.08 0.22 + + + +*+ + peak 642 Upper H PHE 50 - HA GLU 70 4.35 7 0.06 0.22 + +* +++ + peak 362 Upper HB3 PHE 50 - HB ILE 63 5.50 13 0.20 0.43 ++ + + ++ +*+++ ++ peak 2240 Upper H GLN 51 - HB3 PHE 53 5.50 15 0.21 0.52 ++ + + *++ ++++ ++++ peak 2317 Upper HG3 GLN 51 - QE PHE 53 4.18 6 0.10 0.38 +++ + + * peak 185 Upper HB3 PHE 53 - H ARG 54 4.43 6 0.05 0.17 + + + * + + peak 1267 Upper QD PHE 53 - H CYS 62 5.50 11 0.11 0.31 + ++++ ++ ++ *+ peak 927 Upper HB2 LEU 59 - HZ2 TRP 118 5.50 7 0.07 0.34 + + +++ + * peak 543 Upper QD1 LEU 59 - QG1 VAL 64 5.50 8 0.13 0.52 + + ++ + ++* peak 2213 Upper QD2 LEU 59 - H CYS 62 5.50 7 0.07 0.23 ++ + + +* + peak 933 Upper HA CYS 62 - QE TYR 95 4.26 16 0.33 0.96 + ++++++++* +++ +++ peak 506 Upper HB2 CYS 62 - QE TYR 95 3.58 9 0.23 0.97 + + * ++ +++ + peak 505 Upper HB2 CYS 62 - HZ3 TRP 118 5.07 6 0.05 0.26 + * ++ + + peak 381 Upper H ILE 63 - H TRP 118 4.36 7 0.09 0.43 + + *++ + + peak 1076 Upper H ILE 63 - QD1 ILE 119 5.31 13 0.15 0.34 + + ++++*+ ++ +++ peak 990 Upper HB ILE 63 - HZ3 TRP 118 4.76 7 0.25 1.15 ++ * + + + + peak 379 Upper QG2 ILE 63 - HA MET 117 4.97 9 0.11 0.36 + + ++++* ++ peak 1726 Upper QG2 ILE 63 - HG13 ILE 119 4.83 10 0.15 0.83 + + ++ ++ + +*+ peak 1676 Upper QG2 ILE 63 - QD1 ILE 119 3.27 7 0.16 1.00 + + ++ ++ * peak 1696 Upper HA LYS 74 - QG2 VAL 75 3.75 7 0.08 0.34 + ++ + * ++ peak 508 Upper HA VAL 79 - QD1 LEU 84 5.50 6 0.07 0.27 +++ + * + peak 2623 Upper H THR 80 - HB3 ASP 82 4.66 6 0.09 0.49 + + * + + + peak 866 Upper HA ASN 86 - HB2 LEU 87 5.50 17 0.28 0.98 ++++++++++ ++ +++* + peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 18 0.19 0.57 +++ ++++++++ +++++*+ peak 638 Upper HB3 ASN 86 - QG1 VAL 90 5.50 14 0.13 0.39 ++++++*+++ + + + + peak 2360 Upper HB2 LEU 87 - HA GLU 94 4.24 11 0.17 0.58 + ++ + ++ +*+ ++ peak 1337 Upper QD TYR 95 - QG2 ILE 119 5.13 10 0.13 0.47 ++*++ + ++++ peak 78 Upper H GLU 96 - QG2 ILE 119 4.69 8 0.12 0.55 + ++ + + *++ peak 886 Upper H GLY 101 - H ILE 102 3.76 9 0.13 0.89 +++ +++* ++ peak 578 Upper H GLY 101 - HB ILE 102 5.50 6 0.08 0.51 ++++ * + peak 978 Upper H GLY 101 - HA ALA 112 5.50 10 0.10 0.51 + + + ++++*+ + peak 974 Upper H ILE 102 - QG2 VAL 103 4.27 7 0.06 0.20 + + + +*+ + peak 573 Upper H ILE 102 - HA ALA 112 4.04 6 0.17 0.89 + +* + + + peak 577 Upper QD1 ILE 102 - H ARG 104 4.54 7 0.07 0.28 ++ +*+ ++ peak 1933 Upper QD1 ILE 102 - H VAL 113 5.50 6 0.10 0.56 ++ +++ * peak 2349 Upper H VAL 103 - HA LYS 110 5.48 13 0.15 0.45 + ++++ ++++++ + * peak 1123 Upper QG2 VAL 103 - HB2 MET 111 3.96 16 0.15 0.27 + ++++++++++*++++ peak 818 Upper H ARG 104 - HE ARG 104 4.17 7 0.16 0.84 + +++ * ++ peak 13 Upper H ARG 104 - H GLU 109 4.41 11 0.13 0.36 + +*+ ++++ +++ peak 251 Upper HB2 ARG 104 - H SER 108 4.76 7 0.07 0.29 + + ++ + * + peak 610 Upper HB2 ARG 104 - H GLU 109 4.06 11 0.20 0.52 + ++ *++++++ + peak 247 Upper HD3 ARG 104 - HD22 ASN 107 5.41 7 0.07 0.30 + *++ + + + peak 1763 Upper HE ARG 104 - H ASP 106 3.92 9 0.20 0.93 ++ + ++* + ++ peak 457 Upper HB3 MET 111 - H VAL 113 5.45 6 0.11 0.52 * ++ + + + peak 904 Upper H VAL 113 - QG2 VAL 113 3.77 10 0.10 0.22 + +++ + * ++ ++ peak 898 Upper QG2 ILE 119 - HB3 ASN 120 5.50 6 0.06 0.18 * ++++ + peak 2358 Upper HA LYS 141 - HE3 LYS 148 5.50 7 0.09 0.14 * ++ + + + + peak 2397 Upper QG2 ILE 144 - H LYS 148 4.32 6 0.06 0.17 + + + + + * peak 284 Upper QD1 ILE 144 - H LYS 148 4.62 6 0.06 0.21 + +++ + * peak 2087 Upper H GLU 145 - HG3 GLU 145 3.99 6 0.05 0.23 + + +++ * peak 1167 Upper HA PHE 147 - HE3 LYS 148 5.43 10 0.11 0.29 + ++*+ ++ + + + peak 1111 VdW N LEU 36 - HG LEU 36 2.45 7 0.11 0.34 + ++ * + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW N TYR 60 - HD2 PRO 61 2.45 9 0.15 0.28 ++ ++ + +* + + VdW CB TYR 60 - CD PRO 61 3.20 16 0.25 0.47 +++ * ++++++ +++ +++ VdW HA VAL 64 - CD PRO 65 2.60 9 0.18 0.26 + ++ ++ ++ * + VdW CG1 VAL 90 - N GLU 91 3.05 6 0.09 0.33 ++ + + * + VdW CG2 ILE 102 - CD1 ILE 102 3.00 10 0.13 0.25 ++* ++++ +++ VdW HD2 ARG 104 - H GLU 109 1.95 9 0.13 0.32 + ++ ++*+ + + VdW NE ARG 104 - O ARG 104 2.75 11 0.19 0.37 + ++++ ++++ * + VdW H TRP 118 - CG TRP 118 2.55 10 0.17 0.37 *+ + ++++ + + + VdW CG2 ILE 144 - CD1 ILE 144 3.00 10 0.14 0.33 ++ ++ ++ + ++ * VdW CG2 ILE 144 - C ILE 144 2.90 8 0.19 0.24 + + + +++ + * Angle PHI THR 46 -134.00 -92.00 7 3.97 14.22 + + * + ++ + Angle PSI LEU 47 94.00 144.00 9 4.34 9.70 + ++ ++ + + +* Angle PSI PRO 48 133.00 151.00 7 4.50 13.98 + + + *+ ++ Angle PHI ARG 52 -138.00 -98.00 11 5.37 8.95 + ++ + + ++++*+ Angle PHI ILE 63 -151.00 -129.00 8 4.37 9.75 ++ + + + +*+ Angle PSI ILE 63 146.00 170.00 7 4.06 10.63 + *++ ++ + Angle PSI VAL 64 143.00 169.00 8 2.72 7.88 + ++ + ++ * + Angle PSI LYS 68 -4.00 20.00 6 2.72 8.79 + + + + + * Angle PHI VAL 75 -136.00 -112.00 6 2.98 10.84 + + + +*+ Angle PSI ASN 86 -49.00 -29.00 15 7.03 13.81 +++++ ++++ +++ *++ Angle PHI ASP 88 -73.00 -53.00 9 5.31 15.38 ++ + *++ + ++ Angle PSI ALA 89 -47.00 -27.00 8 6.05 22.54 ++ + + +* ++ Angle PSI VAL 90 -57.00 -37.00 6 6.79 43.51 + + *+ ++ Angle PHI GLU 105 -69.00 -49.00 14 9.91 20.25 + ++++ ++*++++++ Angle PSI SER 108 -45.00 9.00 12 5.81 13.76 + ++++ ++*+ +++ Angle PSI MET 117 113.00 151.00 8 4.41 12.93 + +++ *++ + Angle PHI TRP 118 -103.00 -65.00 12 6.32 16.88 +++ + ++++ *++ + Angle PSI ILE 144 -54.00 -34.00 16 5.45 6.86 +*+++++ + + +++++++ 74 violated distance constraints. 18 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 10.85 +/- 2.06 A (7.12..14.76 A) Average heavy atom RMSD to mean : 11.12 +/- 2.06 A (7.43..15.19 A)