Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.79 42 13.2 1.00 1 11.6 0.21 15 200.8 15.73 2 10.69 43 14.5 1.00 5 12.1 0.35 18 229.0 11.16 3 11.86 39 12.8 1.00 7 10.7 0.38 21 308.3 21.32 4 12.13 41 14.5 1.00 5 12.9 0.51 20 275.2 19.43 5 12.29 52 15.5 1.00 6 13.0 0.30 20 291.4 17.40 6 13.02 53 16.6 1.00 7 16.0 0.26 22 267.4 12.20 7 13.09 51 16.2 1.01 10 15.7 0.38 22 257.6 16.11 8 13.19 51 17.1 1.25 7 12.8 0.36 15 208.2 12.09 9 13.46 46 16.0 1.00 3 12.6 0.31 25 305.3 15.23 10 13.62 39 14.9 1.00 5 12.6 0.30 24 323.5 21.60 11 14.05 49 17.7 1.00 5 13.3 0.26 17 265.8 19.21 12 14.78 53 18.6 1.00 8 14.3 0.47 21 284.0 17.97 13 14.80 54 18.3 1.00 15 17.7 0.40 18 256.3 12.92 14 14.92 52 18.1 1.17 9 14.5 0.37 19 241.6 17.55 15 15.07 48 17.7 1.00 9 13.7 0.31 23 329.0 19.13 16 15.91 50 18.3 1.14 15 17.7 0.44 23 274.6 13.45 17 16.57 41 14.4 1.00 16 17.4 0.70 22 279.8 28.12 18 16.60 55 18.5 1.00 17 19.5 0.39 19 237.8 18.67 19 17.19 55 18.6 1.32 11 15.9 0.36 29 350.5 20.72 20 17.32 41 16.4 1.11 4 13.2 0.26 34 421.9 21.90 Ave 13.97 48 16.4 1.05 8 14.4 0.37 21 280.4 17.60 +/- 2.16 6 1.8 0.09 4 2.3 0.11 4 49.9 4.06 Min 8.79 39 12.8 1.00 1 10.7 0.21 15 200.8 11.16 Max 17.32 55 18.6 1.32 17 19.5 0.70 34 421.9 28.12 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 HB3 LYS+ 72 - QD1 LEU 74 5.21 13 0.22 0.71 + + ++ +++ ++ +++* # peak 47 # SUP 0.91 Upper HN SER 49 - QG2 VAL 62 5.15 10 0.11 0.38 +++ + + *++ ++ # peak 99 # SUP 1.50 Upper QD PHE 21 - QD1 LEU 43 4.81 12 0.17 0.63 ++ +++ +++*+ ++ # peak 169 # SUP 1.99 Upper QG2 VAL 94 - HB THR 96 4.21 17 0.41 1.00 ++ +*++++ + ++++++++ # peak 190 # SUP 1.89 Upper QD1 LEU 43 - QD1 LEU 67 4.05 7 0.10 0.44 ++ + + + + * # peak 260 # SUP 1.79 Upper HA VAL 73 - HG LEU 74 4.09 12 0.40 1.04 + + + +++++ + * ++ # peak 425 # SUP 3.26 Upper HA GLU- 54 - QG2 ILE 101 4.95 6 0.08 0.52 + ++ + + * # peak 759 # SUP 2.40 Upper HA LEU 43 - HB ILE 68 5.13 18 0.22 0.42 +++++++++* ++++ ++++ # peak 941 # SUP 2.02 Upper QG2 ILE 48 - HB3 LEU 67 4.56 17 0.42 0.84 ++++++ ++ ++++++*++ # peak 955 # SUP 0.75 Upper QD1 ILE 29 - HE3 TRP 51 5.09 8 0.12 0.50 ++ + +* + ++ # peak 977 # SUP 0.99 Upper HA SER 85 - HB2 PRO 86 3.99 20 1.00 1.02 +++++++++++++++++++* # peak 991 # SUP 2.31 Upper QD1 ILE 29 - HB3 GLU- 50 4.90 11 0.23 0.70 + +++++ *+ + + + # peak 995 # SUP 1.61 Upper QD1 ILE 19 - HB3 MET 97 3.63 11 0.17 0.58 ++++++ * + + + + # peak 1114 # SUP 2.33 Upper QD1 ILE 48 - HA THR 61 4.80 6 0.08 0.24 + + +* + + # peak 1132 # SUP 1.22 Upper QD1 ILE 48 - HB3 SER 77 4.25 7 0.08 0.23 + ++++ * + # peak 1145 # SUP 2.23 Upper HG LEU 17 - HA LEU 90 3.85 9 0.10 0.35 + + ++ +++ +* # peak 1152 # SUP 2.86 Upper QD1 ILE 101 - HA GLN 102 4.48 8 0.09 0.45 + ++ + + *++ # peak 1262 # SUP 3.03 Upper HB2 LEU 17 - HB3 GLU- 18 3.93 14 0.55 0.88 ++ ++*+ +++ +++++ # peak 1396 # SUP 4.59 Upper HB ILE 19 - HG3 MET 97 3.66 9 0.11 0.42 +++ + *+++ + # peak 1488 # SUP 0.97 Upper HB2 LYS+ 20 - HG13 ILE 100 4.38 17 0.26 0.71 +++++++*++++ + ++++ # peak 1846 # SUP 1.74 Upper QD1 ILE 19 - HB3 LYS+ 20 4.64 6 0.15 0.67 ++* + ++ # peak 1849 # SUP 1.95 Upper HB3 LYS+ 72 - HN VAL 94 4.47 13 0.18 0.47 ++ ++++++++ ++* # peak 1924 # SUP 3.83 Upper HB2 LYS+ 44 - HB2 LEU 67 4.50 6 0.07 0.30 ++ *+ ++ # peak 1992 # SUP 0.46 Upper HA ILE 101 - HB3 GLN 102 4.19 14 0.19 0.45 ++*+++++ ++ + +++ # peak 2157 # SUP 1.31 Upper HA GLU- 54 - HB3 GLN 102 3.83 16 0.33 0.68 ++++++++++*+ + ++ + # peak 2181 # SUP 2.28 Upper HG13 ILE 19 - HA ILE 68 5.26 10 0.15 0.52 + ++ + *+++++ # peak 2485 # SUP 1.50 Upper QD2 LEU 67 - HB ILE 68 4.02 12 0.13 0.27 * ++++++++++ + # peak 2526 # SUP 3.17 Upper HG3 ARG+ 53 - HG12 ILE 101 4.65 9 0.12 0.53 + +++ +++ +* # peak 2557 # SUP 1.50 Upper QD2 LEU 74 - HB3 GLU- 75 4.46 10 0.17 0.87 + ++ + +* + ++ + # peak 2674 # SUP 3.00 Upper HB3 LEU 67 - QD2 LEU 74 4.47 18 0.29 0.56 ++++++++++*+++++ ++ # peak 2677 # SUP 2.48 Upper HG2 LYS+ 20 - HG13 ILE 100 2.92 11 0.12 0.36 + ++*++++++ + # peak 2783 # SUP 2.12 Upper QG1 VAL 99 - QD1 ILE 101 4.05 11 0.15 0.54 + + +++ ++++ +* # peak 3024 # SUP 0.80 Upper QD2 LEU 23 - HZ2 TRP 51 5.50 7 0.07 0.38 + + + *+ ++ # peak 3399 # SUP 2.96 Upper QG2 VAL 99 - HG12 ILE 100 4.59 8 0.11 0.35 + ++*+ ++ + # peak 3472 # SUP 1.21 Upper HG2 GLU- 18 - HA ALA 33 5.48 7 0.08 0.28 + + * + + ++ # peak 3652 # SUP 2.31 Upper HG2 GLU- 18 - HA LYS+ 32 5.50 7 0.10 0.48 + +++ * + + # peak 3653 # SUP 0.99 Upper QD1 ILE 19 - HB3 PRO 31 5.18 12 0.23 0.84 + ++++ +++++*+ # peak 3666 # SUP 0.63 Upper HG13 ILE 19 - HD3 PRO 31 5.32 9 0.12 0.47 ++ ++ ++* ++ # peak 3768 # SUP 0.71 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 7 0.08 0.39 + + + + +* + # peak 3799 # SUP 3.79 Upper HB3 LYS+ 72 - QG1 VAL 94 4.01 6 0.12 0.55 + ++ + * + # peak 3848 # SUP 2.72 Upper HB3 LYS+ 72 - QG2 VAL 94 4.00 7 0.09 0.37 + ++ + + *+ # peak 3852 # SUP 5.17 Upper HB2 LEU 17 - QG2 VAL 94 4.18 14 0.16 0.48 + +++ +++*+++++ + # peak 3853 # SUP 1.82 Upper HB2 GLU- 18 - QG2 VAL 94 4.60 18 0.25 0.56 ++++++++++++++++ * + # peak 3854 # SUP 3.03 Upper HD1 TRP 51 - HD2 PRO 52 5.25 9 0.18 0.51 ++ + ++ + + + * # peak 525 # SUP 3.07 Upper QD1 LEU 23 - HZ2 TRP 51 5.50 6 0.08 0.49 + +* ++ + # peak 528 # SUP 3.25 Upper QG2 ILE 19 - QE PHE 34 5.32 9 0.16 0.80 ++ +++ *+ + + # peak 561 # SUP 0.55 Upper HN LYS+ 66 - HB2 LEU 67 4.94 13 0.30 0.80 +++++ ++++ + * ++ # peak 25 # SUP 1.68 Upper HG12 ILE 19 - HN MET 97 4.63 6 0.08 0.33 + + +* ++ # peak 69 # SUP 2.96 Upper HN MET 97 - HA HIS+ 98 4.68 20 0.50 1.11 +++++++++++++++++++* # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HA MET 97 4.31 11 0.17 0.61 + ++++ + + + +*+ # peak 128 # SUP 1.27 Upper HN TRP 51 - HD2 PRO 52 4.14 11 0.26 0.68 + ++ + +++ +*++ # peak 170 # SUP 3.06 Upper HG12 ILE 19 - HN HIS+ 98 5.50 10 0.20 0.64 + ++++ ++ ++* # peak 184 # SUP 1.94 Upper HG LEU 17 - HN GLU- 18 5.20 8 0.08 0.39 +++*+ + ++ # peak 204 # SUP 6.44 Upper QB ALA 91 - HN ALA 93 3.91 10 0.10 0.38 ++ + ++ + + ++* # peak 290 # SUP 2.00 Upper HB3 ARG+ 53 - HN LYS+ 55 4.31 16 0.25 0.71 ++ + +++++*++++++ + # peak 413 # SUP 1.72 Upper HB3 LEU 17 - HN LEU 90 3.98 11 0.15 0.33 + ++ ++ + + ++ * + # peak 491 # SUP 0.61 Upper HD3 LYS+ 72 - HN VAL 94 4.33 11 0.12 0.28 +*+++ ++ + + ++ # peak 510 # SUP 0.75 Upper HG13 ILE 68 - HN SER 69 5.05 6 0.09 0.32 ++ + + +* # peak 668 # SUP 2.31 Upper HN LEU 17 - HN PHE 34 5.22 14 0.23 0.62 +++++++ ++ + * +++ # peak 691 # SUP 1.50 Upper HN THR 46 - HB2 GLU- 50 5.07 9 0.23 1.17 + + + ++* ++ + # peak 714 # SUP 1.36 Upper HA2 GLY 26 - HN ASP- 28 3.98 8 0.11 0.39 ++ + + * ++ + # peak 824 # SUP 1.26 Upper HN SER 41 - HA ALA 42 5.02 9 0.09 0.20 + ++++ *+ + + # peak 934 # SUP 1.31 Upper HN ILE 48 - HB3 LEU 67 4.57 8 0.15 0.60 ++ + +++ + * # peak 950 # SUP 0.75 Upper HN ILE 48 - HB3 SER 77 5.50 7 0.10 0.49 + *+ ++ + + # peak 955 # SUP 2.23 Upper HN GLY 71 - QG2 VAL 94 4.60 6 0.08 0.32 +++ + * + # peak 1074 # SUP 1.83 Upper HN THR 24 - HB3 GLU- 50 4.83 13 0.21 0.66 ++ ++++ *++++++ # peak 1093 # SUP 1.50 Upper HN ARG+ 53 - HB3 GLU- 54 4.38 17 0.21 0.45 +++++++ ++++ + +++*+ # peak 1099 # SUP 1.72 Upper HE1 TRP 51 - HB3 GLU- 54 5.16 10 0.16 0.53 +++++ *+ + ++ # peak 1116 # SUP 0.62 Upper HN LYS+ 20 - HA2 GLY 30 5.15 14 0.29 1.25 ++++ +*++ + + ++++ # peak 1163 # SUP 1.64 Angle PSI ILE 19 124.00 144.00 17 10.20 18.67 +++ +++++ ++++++*++ Angle PHI PHE 21 237.00 261.00 11 5.30 12.92 + + ++ ++* ++++ Angle PSI PHE 21 106.00 132.00 7 3.12 9.59 + ++ + * ++ Angle PSI ASP- 28 127.00 157.00 6 3.14 9.77 + +* + + + Angle PSI ILE 29 109.00 149.00 9 4.18 19.13 + +++ ++ * + + Angle PSI LYS+ 32 137.00 157.00 19 8.88 15.73 *++++++++++++++ ++++ Angle PHI ALA 33 246.00 278.00 20 9.71 13.05 ++++++++++++++*+++++ Angle PSI ALA 33 120.00 148.00 16 8.31 15.94 +++++ ++++++ +* + ++ Angle PHI PHE 34 222.00 260.00 13 6.55 11.38 ++++ +*++ + + + ++ Angle PHI GLU- 45 283.00 303.00 7 3.96 12.20 + +*+ + + + Angle PHI THR 46 286.00 306.00 6 3.96 11.01 * + + + + + Angle PHI ILE 48 291.00 311.00 6 3.07 8.69 + * ++ + + Angle PSI TRP 51 110.00 138.00 8 4.17 19.93 + + +*+ + + + Angle PHI ARG+ 53 285.00 305.00 6 3.28 10.62 *++++ + Angle PSI ARG+ 53 314.00 334.00 6 3.75 13.81 ++++ + * Angle PHI GLU- 54 256.00 286.00 6 2.96 8.62 + ++ + *+ Angle PSI VAL 73 107.00 137.00 12 5.14 10.10 + +++++ + * + +++ Angle PSI GLY 92 349.00 11.00 6 2.67 9.67 + + + + *+ Angle PHI ALA 93 251.00 297.00 6 3.02 10.40 + + + *+ + Angle PSI ALA 93 109.00 151.00 9 5.75 16.73 + + + ++ + *++ Angle PHI VAL 94 245.00 279.00 15 8.10 17.55 + +++++++ +* +++++ Angle PSI VAL 94 119.00 147.00 7 4.54 15.28 + + + + ++* Angle PHI THR 95 219.00 273.00 7 4.04 13.87 + + * + +++ Angle PHI THR 96 246.00 294.00 12 6.61 17.90 ++*++ +++++ + + Angle PSI THR 96 116.00 146.00 8 3.52 9.64 * + + + ++ ++ Angle PHI MET 97 248.00 292.00 8 3.65 8.84 + + + + + +* + Angle PSI HIS+ 98 121.00 149.00 15 10.68 22.94 ++++++ +++++ + * ++ Angle PHI VAL 99 242.00 268.00 14 11.25 28.12 + ++++ ++++ + *+++ Angle PHI ILE 100 227.00 273.00 10 5.93 19.21 +++ +* + ++ ++ Angle PSI ILE 100 113.00 143.00 7 4.98 18.46 ++ ++ + + * Angle PHI ILE 101 252.00 274.00 9 5.80 17.77 ++ ++++ ++ * Angle PSI ILE 101 107.00 131.00 7 5.53 16.63 +*+ + ++ + Angle PHI GLN 102 231.00 287.00 6 3.35 10.33 *+ + ++ + 69 violated distance constraints. 33 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.68 +/- 0.93 A (2.48..5.63 A) Average heavy atom RMSD to mean : 4.29 +/- 0.90 A (3.13..6.20 A)