Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.54 18 5.6 0.63 1 5.2 0.35 7 160.9 27.68 2 6.07 23 7.6 0.77 0 4.6 0.20 14 170.1 21.11 3 7.20 23 6.7 0.63 3 7.0 0.27 8 166.1 27.88 4 7.22 24 8.1 0.92 2 5.8 0.26 14 186.9 19.06 5 7.23 19 7.2 0.86 2 6.7 0.23 15 189.6 20.40 6 7.26 24 8.5 0.65 3 7.5 0.29 12 175.8 17.72 7 7.41 25 8.2 0.65 3 7.2 0.23 15 219.6 21.53 8 7.65 24 8.7 0.94 2 6.5 0.28 14 186.6 21.69 9 7.74 22 8.7 1.04 1 8.3 0.24 7 147.1 25.07 10 7.99 20 7.1 0.87 4 7.1 0.33 17 199.9 23.99 11 8.10 19 7.6 0.90 1 9.6 0.24 14 216.7 19.55 12 8.26 25 9.0 0.84 3 9.0 0.38 10 148.5 19.36 13 8.42 21 8.1 1.02 2 8.4 0.29 15 230.9 20.29 14 8.45 26 9.2 0.91 6 7.9 0.35 14 179.1 20.65 15 8.52 22 8.8 0.70 1 6.0 0.29 16 204.2 26.09 16 8.59 32 9.7 0.65 1 7.5 0.26 12 218.0 24.55 17 8.84 24 9.0 0.90 5 7.3 0.26 16 208.9 23.84 18 8.85 24 9.3 0.72 2 7.9 0.43 10 172.0 24.99 19 8.92 32 10.0 1.19 3 8.4 0.24 16 239.2 20.65 20 8.99 25 8.0 0.76 4 7.8 0.44 12 185.9 27.40 Ave 7.86 24 8.3 0.83 2 7.3 0.29 13 190.3 22.67 +/- 0.91 4 1.0 0.15 1 1.2 0.06 3 25.7 3.05 Min 5.54 18 5.6 0.63 0 4.6 0.20 7 147.1 17.72 Max 8.99 32 10.0 1.19 6 9.6 0.44 17 239.2 27.88 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 HG2 LYS+ 78 - HN ASP- 82 4.90 7 0.07 0.28 ++++* + + # peak 101 # SUP 1.18 Upper HA VAL 73 - HG LEU 74 4.47 8 0.09 0.52 ++ + + ++*+ # peak 425 # SUP 3.00 Upper HD3 PRO 52 - HA VAL 94 4.10 17 0.36 0.66 + +++++ +*+++++++++ # peak 526 # SUP 3.00 Upper HD3 PRO 52 - QG2 ILE 101 5.17 19 0.38 0.67 ++++++++++++++ ++*++ # peak 760 # SUP 2.75 Upper HD3 PRO 52 - HA ARG+ 53 4.42 20 0.27 0.44 ++++++++*+++++++++++ # peak 938 # SUP 4.89 Upper HA SER 85 - HB2 PRO 86 4.36 20 0.64 0.67 ++++++++++*+++++++++ # peak 991 # SUP 2.31 Upper QD1 ILE 48 - HB3 LEU 67 4.13 7 0.10 0.51 + + + + ++* # peak 1153 # SUP 2.85 Upper HB3 LEU 67 - HB ILE 68 4.99 13 0.17 0.84 ++++ + ++*+++ + + # peak 1365 # SUP 3.83 Upper HB2 LEU 17 - HD3 PRO 52 4.30 12 0.15 0.61 ++ +++ ++*+ ++ + # peak 1396 # SUP 3.32 Upper HD3 PRO 52 - HB ILE 68 4.98 8 0.12 0.54 + + + *++ ++ # peak 1694 # SUP 0.75 Upper HB ILE 68 - HG LEU 74 5.37 11 0.16 0.41 + +++ +++++ *+ # peak 1706 # SUP 2.38 Upper HD3 PRO 52 - QD1 ILE 101 5.28 6 0.07 0.32 + + + * + + # peak 1936 # SUP 3.87 Upper HD3 PRO 52 - HN THR 95 4.48 19 0.64 1.19 +++++++++++ ++++++*+ # peak 2155 # SUP 3.19 Upper HD3 PRO 52 - HG LEU 74 2.49 20 0.58 1.04 ++++++++*+++++++++++ # peak 2391 # SUP 3.42 Upper HG3 PRO 52 - HG3 ARG+ 53 4.59 10 0.16 0.68 +++++ ++ + *+ # peak 2574 # SUP 1.31 Upper HG LEU 17 - HG LEU 74 4.30 11 0.18 0.61 ++ + +++ +* ++ + # peak 2630 # SUP 3.91 Upper HG3 ARG+ 53 - QG2 ILE 101 4.43 8 0.08 0.48 +++ + * +++ # peak 3304 # SUP 2.52 Upper HB3 LEU 67 - QG2 ILE 68 5.50 9 0.10 0.31 +++ + + ++ *+ # peak 3323 # SUP 2.27 Upper HN TRP 51 - HE3 TRP 51 4.91 6 0.06 0.31 ++ + * + + # peak 355 # SUP 3.67 Upper QD TYR 83 - HG3 ARG+ 84 5.50 7 0.08 0.26 +++ + +* + # peak 551 # SUP 3.08 Upper HN TRP 51 - HD2 PRO 52 4.17 8 0.11 0.47 +++ + + ++* # peak 170 # SUP 2.59 Upper HN LEU 17 - HG LEU 74 5.38 7 0.12 0.45 ++ + *+ ++ # peak 213 # SUP 2.13 Upper HE22 GLN 16 - HD3 PRO 52 4.66 7 0.10 0.47 + *+ + ++ + # peak 423 # SUP 2.54 Upper HG LEU 74 - HN VAL 94 4.66 8 0.15 0.65 ++ +++ *+ + # peak 506 # SUP 0.89 Upper HD3 PRO 52 - HN VAL 94 4.36 14 0.35 0.78 + + ++ +*++++++ + + # peak 510 # SUP 2.58 Upper HA VAL 73 - HN VAL 94 3.63 15 0.26 0.69 ++ + ++++++ ++++* + # peak 555 # SUP 4.00 Upper HE22 GLN 16 - QD2 LEU 17 4.19 7 0.08 0.28 ++++ + + * # peak 564 # SUP 6.39 Upper HA ASN 76 - HN VAL 80 4.51 10 0.27 0.79 +++*+++ + ++ # peak 660 # SUP 1.36 Upper HN LYS+ 81 - HG3 ARG+ 84 4.07 16 0.20 0.35 +++++ ++++ * ++++ ++ # peak 718 # SUP 1.49 Upper HE21 GLN 16 - QG2 ILE 101 4.34 6 0.10 0.50 + + +++ * # peak 742 # SUP 1.59 Upper HE1 TRP 51 - HD3 PRO 52 5.02 7 0.13 1.02 + + + +* + + # peak 1117 # SUP 2.79 Angle PSI THR 79 148.00 174.00 9 5.81 17.41 +++++*+ + + Angle PHI VAL 80 284.00 304.00 6 2.83 8.18 ++++ * + Angle PHI VAL 94 245.00 279.00 12 6.46 16.20 + ++ ++ ++ + *+ ++ Angle PHI THR 95 219.00 273.00 8 3.88 11.36 + +* + ++ + + Angle PSI THR 95 113.00 139.00 13 7.41 16.41 + +++++ + + +++* + Angle PHI THR 96 246.00 294.00 15 9.26 17.82 + +++++ +++++++* + Angle PSI THR 96 116.00 146.00 20 11.56 22.04 +++++++++++++++++*++ Angle PHI MET 97 248.00 292.00 20 12.09 19.50 +++++++++++++++++*++ Angle PSI MET 97 120.00 166.00 15 7.48 11.73 + +++++ ++++++*+ + Angle PHI HIS+ 98 248.00 288.00 15 8.36 14.56 + +++++ ++++++*+ + Angle PSI HIS+ 98 121.00 149.00 20 22.67 27.88 ++*+++++++++++++++++ Angle PHI VAL 99 242.00 268.00 20 18.75 24.43 ++*+++++++++++++++++ Angle PSI VAL 99 121.00 143.00 19 8.78 13.30 +++++ ++++*+++++++++ Angle PHI ILE 100 227.00 273.00 11 5.39 10.08 + ++ ++ +* +++ + Angle PSI ILE 100 113.00 143.00 12 5.39 9.69 ++ ++ +++ ++ ++* 31 violated distance constraints. 15 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.46 +/- 1.93 A (7.02..13.56 A) Average heavy atom RMSD to mean : 10.82 +/- 1.85 A (7.54..13.88 A)