Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 16.77 45 16.2 1.32 12 14.9 0.31 22 321.9 25.36 2 18.75 38 14.4 1.94 14 13.9 0.67 14 238.5 32.72 3 21.52 54 18.9 1.48 17 18.1 0.65 27 350.1 28.66 4 22.56 42 18.5 1.41 18 15.6 0.46 19 299.9 32.39 5 22.94 41 16.9 1.08 21 18.7 0.46 18 337.7 39.08 6 23.39 57 18.6 1.66 20 21.4 0.56 23 350.5 35.01 7 25.19 63 22.6 1.53 20 20.6 0.42 22 331.8 37.79 8 25.26 53 19.7 1.67 19 21.7 0.58 25 371.3 34.00 9 25.89 66 23.7 1.84 15 21.2 0.70 30 391.6 34.46 10 26.38 57 19.7 1.41 19 21.7 0.44 25 427.1 42.05 11 26.44 51 20.5 1.32 25 20.4 0.54 33 423.1 28.78 12 27.14 51 19.4 1.26 17 16.1 0.42 15 365.2 51.88 13 27.44 50 18.6 1.23 20 20.6 0.52 22 440.7 49.34 14 28.28 61 21.5 1.31 17 20.1 0.53 30 499.7 41.07 15 28.30 63 21.3 1.49 9 15.9 0.29 21 453.4 44.44 16 28.52 64 22.8 2.01 13 22.1 0.65 31 453.0 36.12 17 28.58 45 17.0 1.19 14 18.2 0.57 22 446.7 43.70 18 30.39 67 25.3 1.08 23 22.8 0.56 23 401.6 39.89 19 30.44 40 18.2 1.36 16 15.5 0.52 21 459.7 40.60 20 30.49 67 25.8 1.86 24 24.0 0.67 21 386.8 34.80 Ave 25.73 54 20.0 1.47 18 19.2 0.53 23 387.5 37.61 +/- 3.69 9 2.9 0.27 4 2.9 0.11 5 62.9 6.60 Min 16.77 38 14.4 1.08 9 13.9 0.29 14 238.5 25.36 Max 30.49 67 25.8 2.01 25 24.0 0.70 33 499.7 51.88 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 HA ILE 48 - QG2 VAL 62 4.69 6 0.08 0.36 + * + + ++ # peak 116 # SUP 2.06 Upper QG2 VAL 94 - HN THR 96 4.58 9 0.11 0.44 + + + ++ *+ + + # peak 157 # SUP 2.78 Upper HZ PHE 21 - QD1 LEU 43 5.14 7 0.11 0.45 +++ + + * + # peak 169 # SUP 0.75 Upper HA VAL 73 - QG1 VAL 94 4.48 7 0.17 0.78 + * ++++ + # peak 295 # SUP 5.82 Upper HA VAL 73 - HG LEU 74 4.37 16 0.60 1.36 ++++++ ++ +++++ +*+ # peak 425 # SUP 4.16 Upper HA VAL 73 - HA VAL 94 4.00 6 0.12 0.48 + + +*+ + # peak 526 # SUP 3.32 Upper HA ASN 89 - QB ALA 103 3.93 9 0.20 0.69 + + ++ * + +++ # peak 719 # SUP 6.20 Upper HG LEU 74 - QG2 ILE 100 4.57 11 0.17 0.52 + * ++++ + ++++ # peak 786 # SUP 4.16 Upper HA2 GLY 26 - QG2 ILE 48 4.87 13 0.15 0.45 +++ + ++ + ++ *+++ # peak 952 # SUP 0.75 Upper HA GLU- 56 - HA1 GLY 58 4.26 18 0.30 0.95 + + +++++++*++++++++ # peak 991 # SUP 2.49 Upper QD1 ILE 29 - HB ILE 48 5.23 9 0.13 0.49 + * +++ + +++ # peak 995 # SUP 1.14 Upper HB2 PRO 59 - HA LYS+ 60 4.30 6 0.05 0.26 + + +* + + # peak 1101 # SUP 2.53 Upper QD1 ILE 101 - HA GLN 102 4.78 14 0.29 0.90 +++ +++ ++++ + *++ # peak 1262 # SUP 3.97 Upper HG LEU 74 - QD1 ILE 101 4.40 18 0.31 0.99 +++++++++++++ +*+++ # peak 1274 # SUP 3.64 Upper HD3 PRO 86 - HA ASN 89 4.14 10 0.13 0.47 + * ++++ ++ + + # peak 1287 # SUP 1.11 Upper HB3 LEU 67 - HB ILE 68 4.87 18 0.17 0.41 + +++ +++++++++++*++ # peak 1365 # SUP 3.10 Upper HA2 GLY 26 - HA ILE 48 4.37 6 0.09 0.53 +++ + + * # peak 1389 # SUP 2.00 Upper HB2 LEU 17 - HB3 GLU- 18 4.20 15 0.33 0.54 ++* + +++ ++++++ ++ # peak 1396 # SUP 3.53 Upper HN LYS+ 60 - HB2 LYS+ 66 5.27 6 0.10 0.74 + ++ + + * # peak 1911 # SUP 1.48 Upper QG2 THR 61 - HB2 LYS+ 66 4.97 11 0.13 0.36 ++ ++++ + * +++ # peak 1919 # SUP 1.42 Upper HA ASN 89 - HG2 GLN 102 5.50 14 0.23 0.45 +*++ + + + ++++++ + # peak 1927 # SUP 2.52 Upper HG LEU 74 - HG2 GLN 102 4.46 7 0.13 0.97 + + +++ +* # peak 1933 # SUP 4.31 Upper HB3 LYS+ 72 - QG1 VAL 94 4.40 12 0.40 1.48 + * + ++ ++++ ++ + # peak 1934 # SUP 2.87 Upper HB VAL 87 - HB2 SER 88 4.88 6 0.10 0.41 +++ + + * # peak 2031 # SUP 2.61 Upper HA ASN 89 - HB3 PRO 104 4.39 19 0.43 1.01 ++++++++++++ ++++*++ # peak 2066 # SUP 4.96 Upper HN ASN 89 - HB3 GLN 102 4.85 17 0.27 0.68 ++*++++++ ++ ++++++ # peak 2173 # SUP 1.14 Upper HG13 ILE 19 - HA ILE 68 5.50 8 0.11 0.41 ++++ + * + + # peak 2485 # SUP 1.47 Upper HA ASN 89 - HG LEU 90 5.50 12 0.22 0.78 + +++++ ++ *++ + # peak 2540 # SUP 3.38 Upper HG LEU 74 - HB VAL 99 3.80 17 0.30 0.76 ++++ +++++++ +++ +*+ # peak 2571 # SUP 3.51 Upper QD2 LEU 74 - HB3 GLU- 75 4.76 6 0.13 0.51 * + ++ + + # peak 2674 # SUP 4.02 Upper QD2 LEU 74 - HB ILE 100 3.92 11 0.20 0.58 * + + + ++ ++ ++ + # peak 2676 # SUP 1.11 Upper HG LEU 74 - QG1 VAL 99 4.24 9 0.13 0.30 *+ + + + + + ++ # peak 3020 # SUP 2.26 Upper QD1 LEU 23 - QG2 ILE 29 4.29 7 0.10 0.82 +* + +++ + # peak 3371 # SUP 0.90 Upper HB3 LEU 17 - QD2 LEU 90 3.92 12 0.16 0.56 ++ + +++* + +++ + # peak 3388 # SUP 0.99 Upper QD2 LEU 17 - HG3 ARG+ 84 4.74 19 0.23 0.49 +++++++*+++++++++++ # peak 3427 # SUP 0.90 Upper HG LEU 74 - HG12 ILE 100 4.91 12 0.14 0.47 ++ *++++ + + + + + # peak 3472 # SUP 5.01 Upper HG3 PRO 86 - HA ASN 89 5.50 9 0.12 0.35 + +++* + + ++ # peak 3481 # SUP 3.37 Upper HB2 PRO 86 - HN ASN 89 5.50 9 0.13 0.55 ++ +*+++ + + # peak 3577 # SUP 0.23 Upper HG2 GLU- 18 - HA ASN 89 4.01 6 0.09 0.39 + + * ++ + # peak 3653 # SUP 3.13 Upper HA ASN 89 - HD2 PRO 104 2.61 12 0.22 0.61 + ++++++ ++*++ # peak 3765 # SUP 6.87 Upper QB ALA 70 - HN LYS+ 72 5.50 6 0.11 0.56 + + * + ++ # peak 3812 # SUP 1.72 Upper HB3 LYS+ 72 - QG2 VAL 94 4.28 6 0.13 0.64 + + *++ + # peak 3852 # SUP 3.94 Upper HG LEU 74 - QG2 VAL 94 4.46 13 0.27 1.28 + * ++++ ++ ++++ + # peak 3853 # SUP 3.16 Upper HD1 TRP 51 - HB3 ARG+ 53 4.80 8 0.30 1.11 + ++ *++ ++ # peak 342 # SUP 1.27 Upper QG2 VAL 47 - HE3 TRP 51 4.35 11 0.15 0.73 ++ +++ *++ + ++ # peak 380 # SUP 2.05 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.47 10 0.16 0.55 ++++ * + ++ + + # peak 527 # SUP 2.00 Upper HA TYR 83 - QE TYR 83 5.32 8 0.12 0.34 ++ + * ++ + + # peak 547 # SUP 1.89 Upper QD TYR 83 - HG3 ARG+ 84 4.98 7 0.13 0.66 + ++ * + + + # peak 551 # SUP 3.32 Upper QD1 LEU 74 - QD TYR 83 5.21 9 0.15 0.51 +++ *+ + ++ + # peak 554 # SUP 1.12 Upper HG LEU 74 - HN ILE 101 5.35 8 0.09 0.37 + +* ++ + ++ # peak 54 # SUP 3.61 Upper HN MET 97 - HA HIS+ 98 4.84 16 0.34 1.19 +++ ++ +++++++ +* ++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 4.02 18 1.20 1.94 +*++++++++++++ ++ ++ # peak 91 # SUP 3.45 Upper HN LEU 17 - HB2 GLU- 18 5.50 7 0.11 0.68 + + +++ * + # peak 168 # SUP 3.62 Upper HN TRP 51 - HD2 PRO 52 4.29 9 0.19 0.50 *+ + +++ + ++ # peak 170 # SUP 3.07 Upper HN ALA 42 - HG LEU 43 4.04 8 0.11 0.41 + + * ++ + + + # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 5.44 7 0.14 0.92 + *+++ ++ # peak 246 # SUP 3.14 Upper HA VAL 73 - HN ALA 93 4.61 19 0.49 0.97 ++++++++++++*+ +++++ # peak 291 # SUP 2.38 Upper HB3 ARG+ 53 - HN LYS+ 55 4.46 8 0.13 0.63 + + ++++ +* # peak 413 # SUP 1.89 Upper HN LYS+ 72 - QG2 VAL 94 4.84 8 0.20 1.41 + ++ ++* + + # peak 445 # SUP 2.53 Upper QB ALA 91 - HN VAL 94 4.79 18 0.35 0.67 ++++++++++++ ++*+ ++ # peak 506 # SUP 0.75 Upper HA VAL 73 - HN VAL 94 3.72 13 0.65 2.01 + +++++++ +*++ + # peak 507 # SUP 6.08 Upper HB3 LYS+ 72 - HN VAL 94 4.63 10 0.41 1.49 + + ++++ *+ + + # peak 518 # SUP 3.27 Upper HN ASN 89 - QB ALA 103 4.89 6 0.08 0.41 + ++ + * + # peak 612 # SUP 1.27 Upper HN GLU- 45 - QG2 VAL 62 4.72 7 0.08 0.27 +*+++ + + # peak 750 # SUP 1.19 Upper HN THR 39 - HG LEU 43 4.87 7 0.09 0.35 + + *+ + + + # peak 807 # SUP 0.75 Upper HN THR 38 - QG1 VAL 40 5.36 8 0.10 0.53 + + + + + +* + # peak 864 # SUP 1.42 Upper HN ASP- 82 - HG3 ARG+ 84 4.80 10 0.11 0.48 + + + + *++ +++ # peak 907 # SUP 3.30 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.74 12 0.16 0.65 +*++ ++ + ++ ++ + # peak 950 # SUP 2.00 Upper HE1 TRP 51 - HB3 ARG+ 53 5.16 8 0.22 0.86 ++ *+ + + + + # peak 1117 # SUP 1.60 Angle PSI TRP 51 110.00 138.00 11 6.43 16.42 ++ + + +*++++ + Angle PHI ARG+ 53 285.00 305.00 8 3.76 11.91 + +* +++ ++ Angle PSI ARG+ 53 314.00 334.00 19 13.72 26.73 +++++++*+++++ ++++++ Angle PHI GLU- 54 256.00 286.00 16 10.99 17.39 + ++ +*+++++ ++++++ Angle PSI GLU- 54 331.00 13.00 6 2.86 9.12 ++ * + ++ Angle PSI LEU 67 135.00 155.00 13 5.78 10.53 +++ +++++ ++ + + * Angle PSI LYS+ 72 116.00 150.00 8 6.05 20.45 *+++ + ++ + Angle PHI VAL 73 244.00 278.00 10 5.78 16.99 + + +* +++ ++ + Angle PSI VAL 73 107.00 137.00 8 4.38 14.68 + +++ + *++ Angle PHI LEU 90 254.00 298.00 7 3.42 9.10 + + +* ++ + Angle PHI ALA 93 251.00 297.00 20 11.85 29.18 +++++++++++++++++*++ Angle PSI ALA 93 109.00 151.00 19 11.69 24.66 ++++++++ ++++*++++++ Angle PHI VAL 94 245.00 279.00 13 8.33 23.20 + ++ + +++++++ + * Angle PSI VAL 94 119.00 147.00 11 6.76 18.62 ++++ +++++ +* Angle PSI THR 95 113.00 139.00 19 16.35 43.02 ++++++++++++++ +*+++ Angle PHI THR 96 246.00 294.00 20 17.60 35.83 ++++++++++++++++++*+ Angle PSI THR 96 116.00 146.00 19 30.63 42.05 +++++++++*+ ++++++++ Angle PHI MET 97 248.00 292.00 19 27.59 40.60 +++++++++*+ ++++++++ Angle PSI MET 97 120.00 166.00 18 18.76 51.88 +++++++++++*++ +++ + Angle PHI HIS+ 98 248.00 288.00 18 11.82 37.33 +++ +++++++*++ +++++ Angle PSI HIS+ 98 121.00 149.00 16 13.31 44.44 +++ ++++ ++ ++*++ ++ Angle PHI VAL 99 242.00 268.00 19 16.99 39.36 +++++++++++ ++++++*+ Angle PSI ILE 100 113.00 143.00 8 6.36 31.95 + ++ + +* ++ Angle PHI ILE 101 252.00 274.00 9 5.90 25.96 + ++ + ++*++ Angle PSI ILE 101 107.00 131.00 7 4.80 14.32 +++ +* + + 69 violated distance constraints. 25 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.98 +/- 1.72 A (2.20..8.13 A) Average heavy atom RMSD to mean : 4.54 +/- 1.68 A (2.90..8.59 A)