Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.97 38 11.2 0.81 1 8.6 0.49 11 270.1 33.26 2 13.53 39 12.9 0.91 3 8.5 0.35 11 259.4 32.74 3 13.72 40 13.4 0.88 3 8.4 0.39 15 282.0 33.08 4 14.80 44 13.8 0.80 5 11.0 0.47 13 310.7 32.98 5 15.32 47 14.9 0.89 6 12.1 0.42 17 330.9 31.73 6 15.32 52 15.5 0.84 7 13.0 0.35 16 329.2 32.49 7 15.53 58 16.5 0.82 6 12.4 0.37 11 308.1 35.76 8 17.11 52 14.9 1.19 11 14.2 0.37 21 398.4 22.67 9 17.21 56 17.9 0.89 6 12.3 0.42 14 306.8 34.71 10 19.15 44 13.8 1.19 5 10.0 0.42 22 435.0 36.23 11 19.81 61 19.9 0.93 10 14.2 0.35 20 357.7 34.69 12 20.14 52 18.5 1.16 12 13.7 0.41 21 384.0 24.10 13 20.93 44 18.0 1.18 9 13.1 0.41 24 395.6 27.43 14 21.32 55 16.3 1.01 14 15.0 0.64 22 408.6 34.52 15 21.44 63 17.2 1.17 8 12.8 0.34 21 452.1 37.35 16 21.74 50 18.5 1.16 6 12.6 0.33 25 450.7 25.89 17 23.77 52 19.8 1.55 14 14.1 0.43 16 306.6 33.72 18 23.95 49 20.0 1.26 15 13.7 0.44 17 316.2 34.68 19 25.73 54 19.9 1.07 16 16.2 0.46 18 404.5 32.99 20 26.32 44 18.6 1.22 13 15.9 0.42 19 407.7 36.05 Ave 18.94 50 16.6 1.05 9 12.6 0.41 18 355.7 32.35 +/- 4.13 7 2.6 0.19 4 2.2 0.07 4 59.5 3.99 Min 11.97 38 11.2 0.80 1 8.4 0.33 11 259.4 22.67 Max 26.32 63 20.0 1.55 16 16.2 0.64 25 452.1 37.35 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LEU 74 - HA PRO 104 4.39 17 0.30 1.22 ++++++ +++++++ +++ * # peak 95 # SUP 1.86 Upper HA ASN 89 - QG2 VAL 105 4.93 10 0.13 0.30 * + + + ++++ ++ # peak 372 # SUP 3.35 Upper HG3 PRO 86 - QG2 VAL 87 3.85 11 0.10 0.27 ++ + ++++ + + +* # peak 391 # SUP 4.57 Upper HA VAL 73 - HG LEU 74 4.30 8 0.17 0.78 ++ + + ++*+ # peak 425 # SUP 3.64 Upper HA ASN 89 - HA THR 106 3.94 20 0.52 1.55 ++++++++++++++++*+++ # peak 526 # SUP 1.71 Upper HA ASN 89 - QB ALA 91 4.11 20 0.58 0.93 +++++++++++++++++++* # peak 679 # SUP 1.54 Upper HA SER 88 - HA ASN 89 5.02 14 0.21 0.33 * ++ +++ + + ++++++ # peak 756 # SUP 3.25 Upper HA SER 85 - HB3 PRO 86 4.19 20 0.86 0.95 +++++++++++++++++*++ # peak 991 # SUP 3.84 Upper HA SER 85 - HA ASN 89 3.82 18 0.26 0.96 +++++ +++++++++++*+ # peak 1014 # SUP 2.17 Upper HB2 PRO 59 - HA LYS+ 60 4.23 6 0.04 0.16 +++ * + + # peak 1101 # SUP 2.12 Upper QD1 ILE 19 - HB VAL 99 3.82 13 0.13 0.25 ++ +++ ++*+++++ # peak 1114 # SUP 0.71 Upper HB3 LEU 17 - HA LEU 90 4.04 18 0.31 0.68 ++++++++++++++++ +* # peak 1152 # SUP 2.37 Upper QD1 ILE 101 - HA GLN 102 4.71 15 0.27 0.53 ++ ++ ++++*+++ +++ # peak 1262 # SUP 3.29 Upper HB3 GLU- 75 - QD1 ILE 101 5.12 9 0.08 0.33 ++ + +++ + *+ # peak 1271 # SUP 3.04 Upper HA ASN 89 - HD3 PRO 104 3.51 16 0.27 1.13 +++++++ ++++++++* # peak 1325 # SUP 5.08 Upper HB3 LEU 67 - HB ILE 68 4.79 20 0.26 0.58 ++++++++++++*+++++++ # peak 1365 # SUP 3.70 Upper HA ASN 89 - HB3 LEU 90 5.50 6 0.08 0.37 + +* + + + # peak 1522 # SUP 4.58 Upper HB2 LEU 43 - HB ILE 68 4.81 15 0.13 0.43 ++ +++++*++++++ + # peak 1705 # SUP 2.04 Upper HG3 GLU- 56 - HA1 GLY 58 4.06 6 0.09 0.59 +*++ ++ # peak 1820 # SUP 3.61 Upper HB3 LYS+ 72 - HA VAL 73 4.73 7 0.09 0.32 + + + + +* + # peak 1913 # SUP 2.82 Upper QD1 ILE 101 - HG2 GLN 102 5.07 7 0.10 0.43 + + + + * ++ # peak 1936 # SUP 1.78 Upper HB VAL 87 - HB2 SER 88 4.80 15 0.20 0.42 ++ + +++++++ +++ *+ # peak 2031 # SUP 2.61 Upper HA ASN 89 - HB3 PRO 104 4.32 8 0.12 0.61 ++ + + + + * + # peak 2066 # SUP 5.41 Upper HB3 GLN 102 - HA ALA 103 4.41 19 0.28 0.51 ++*++++++++++++++++ # peak 2157 # SUP 1.70 Upper HA GLU- 18 - HB3 GLN 102 4.03 8 0.09 0.27 + + + + ++ + * # peak 2181 # SUP 0.75 Upper QG2 VAL 94 - HB THR 96 4.49 16 0.34 0.61 +++++++ + ++ +++++* # peak 2501 # SUP 1.51 Upper HG LEU 74 - HB3 GLU- 75 4.81 7 0.20 1.07 ++ + + +*+ # peak 2558 # SUP 4.50 Upper HG LEU 74 - HG12 ILE 101 4.48 11 0.17 0.41 ++ + +*+ + ++ ++ # peak 2572 # SUP 3.31 Upper HG LEU 74 - QD1 ILE 101 4.92 6 0.13 0.56 +*+ + + + # peak 2585 # SUP 3.05 Upper QG1 VAL 99 - QD1 ILE 101 4.26 7 0.09 0.43 +++ + * ++ # peak 3024 # SUP 1.62 Upper QD1 LEU 23 - HG12 ILE 29 4.22 7 0.07 0.26 + + ++ + *+ # peak 3371 # SUP 0.54 Upper HA ASN 89 - QD2 LEU 90 5.50 12 0.17 0.37 + + +++ + * ++++ + # peak 3390 # SUP 4.89 Upper HA VAL 73 - QD2 LEU 74 5.50 7 0.10 0.52 + + ++*+ + # peak 3438 # SUP 3.80 Upper HB2 PRO 86 - HN ASN 89 5.50 6 0.08 0.39 + + + +*+ # peak 3577 # SUP 0.24 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 7 0.08 0.36 + *+++ + + # peak 3799 # SUP 3.84 Upper HB3 LYS+ 72 - QG1 VAL 94 4.21 18 0.30 1.16 +++++++++++*++++++ # peak 3848 # SUP 3.79 Upper HG LEU 74 - QG2 VAL 94 4.39 18 0.24 0.51 ++++++++++++*+ ++ ++ # peak 3853 # SUP 2.82 Upper QD1 ILE 19 - QD PHE 34 3.95 10 0.11 0.34 +++++* ++ + + # peak 291 # SUP 2.00 Upper HN TRP 51 - HE3 TRP 51 4.05 8 0.10 0.66 + + + + *+ + + # peak 355 # SUP 4.20 Upper HN LYS+ 66 - HB2 LEU 67 4.96 13 0.21 0.59 ++++++++*+ + ++ # peak 25 # SUP 1.69 Upper HN LEU 74 - QG2 ILE 101 4.48 12 0.15 0.47 ++ + ++ ++ ++ + +* # peak 32 # SUP 2.78 Upper HG13 ILE 101 - HN GLN 102 5.06 10 0.13 0.51 ++ + +++ * ++ + # peak 43 # SUP 4.30 Upper HA ASN 89 - HN ALA 103 4.90 13 0.16 0.52 +* ++ + + +++++ ++ # peak 46 # SUP 2.49 Upper HN MET 97 - HA HIS+ 98 4.69 18 0.45 1.19 ++ ++++++*+++++++ ++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN ALA 93 4.47 14 0.20 0.44 ++++ ++* ++++ +++ # peak 291 # SUP 1.29 Upper HN PHE 21 - HA2 GLY 30 4.55 18 0.20 0.55 ++ ++ +++++++*++++++ # peak 312 # SUP 1.30 Upper HB3 ARG+ 53 - HN LYS+ 55 4.32 13 0.22 0.39 ++++ + ++++ +++* # peak 413 # SUP 1.71 Upper HG13 ILE 19 - HN ILE 68 5.26 17 0.21 0.41 ++++++++ +++*+++ ++ # peak 458 # SUP 2.57 Upper HB3 LEU 17 - HN LEU 90 3.99 7 0.10 0.60 + + + + +*+ # peak 491 # SUP 0.57 Upper QB ALA 91 - HN VAL 94 4.64 13 0.16 0.31 +++++++ + + +* ++ # peak 506 # SUP 0.74 Upper HB VAL 73 - HN VAL 94 4.34 16 0.20 0.50 ++++*++++++ ++ ++ + # peak 510 # SUP 2.28 Upper HA ASN 89 - HN VAL 105 3.62 20 0.42 0.67 ++++++++++++++++++*+ # peak 555 # SUP 3.98 Upper HG LEU 43 - HN GLU- 45 5.10 8 0.08 0.43 +++ *+ + + + # peak 752 # SUP 1.60 Upper HN THR 39 - HA VAL 40 5.29 13 0.16 0.32 + + ++++* ++++++ # peak 808 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 4.00 16 0.14 0.40 + + + ++*+++ +++++++ # peak 824 # SUP 2.28 Upper HN GLU- 64 - HA VAL 65 5.18 8 0.08 0.24 + +*+ + ++ + # peak 892 # SUP 2.30 Upper HG3 GLU- 18 - HE22 GLN 102 5.45 8 0.12 0.49 + + + + +++* # peak 1005 # SUP 1.13 Angle PSI ARG+ 53 314.00 334.00 7 6.94 36.23 + + *+ ++ + Angle PHI GLU- 54 256.00 286.00 6 4.57 23.93 + + *+ + + Angle PSI LYS+ 72 116.00 150.00 7 5.09 32.62 + ++ + ++* Angle PSI LEU 90 119.00 151.00 6 3.35 10.96 + + *+++ Angle PSI GLY 92 349.00 11.00 20 14.92 23.00 ++++++++++++++++++*+ Angle PHI ALA 93 251.00 297.00 20 17.34 27.48 ++++++++++++++++++*+ Angle PSI ALA 93 109.00 151.00 20 14.40 24.18 ++++++++++++++++++*+ Angle PHI VAL 94 245.00 279.00 19 13.03 25.44 ++++++++++++++ ++++* Angle PSI THR 95 113.00 139.00 6 7.13 34.17 + * ++ + + Angle PHI THR 96 246.00 294.00 6 8.07 26.36 + * ++ + + Angle PSI THR 96 116.00 146.00 19 27.24 34.68 +++++++++++++++++* + Angle PHI MET 97 248.00 292.00 20 24.88 32.95 +++++++++++++++++*++ Angle PSI MET 97 120.00 166.00 7 7.12 22.71 + + ++ + +* Angle PHI HIS+ 98 248.00 288.00 6 3.84 15.60 * + ++ + + Angle PSI HIS+ 98 121.00 149.00 20 29.74 35.76 ++++++*+++++++++++++ Angle PHI VAL 99 242.00 268.00 20 23.86 32.68 ++++++++++++++++++*+ Angle PSI VAL 99 121.00 143.00 20 16.16 23.59 ++++++++++++++++++*+ Angle PHI ILE 100 227.00 273.00 20 11.39 18.04 ++++++++++++++++++*+ Angle PHI GLN 102 231.00 287.00 14 6.08 9.68 + ++++ +++*++ + ++ Angle PHI VAL 105 255.00 287.00 7 3.53 14.40 ++ + + + + * 57 violated distance constraints. 20 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 3.85 +/- 1.19 A (2.07..5.85 A) Average heavy atom RMSD to mean : 4.37 +/- 1.13 A (2.62..6.51 A)