Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.06 40 12.7 0.68 7 11.0 0.42 21 309.2 18.82 2 11.26 42 13.8 0.86 3 11.1 0.42 17 269.2 25.39 3 11.90 52 15.5 0.62 8 13.5 0.37 19 294.7 23.03 4 12.03 38 14.8 0.64 7 12.7 0.40 19 247.2 18.51 5 12.97 59 15.6 0.67 4 13.5 0.39 22 337.8 25.94 6 14.62 39 11.8 0.66 4 9.7 0.33 13 300.1 41.15 7 15.29 43 15.1 1.11 13 15.9 0.40 18 296.2 22.46 8 15.54 41 15.5 0.78 7 13.2 0.63 15 274.5 26.64 9 15.59 37 14.2 0.93 7 9.5 0.37 21 334.9 30.05 10 15.68 44 14.9 0.79 9 15.7 0.39 27 392.3 28.95 11 16.17 35 13.0 1.07 3 10.5 0.40 25 361.7 31.55 12 16.29 48 17.5 1.09 5 14.4 0.46 14 295.7 27.40 13 17.40 47 15.8 1.08 8 13.4 0.31 19 329.5 32.74 14 17.49 52 18.1 1.01 6 15.3 0.31 21 370.0 34.61 15 17.68 47 15.7 1.00 11 12.7 0.35 14 309.5 34.83 16 18.02 33 11.5 0.80 10 11.0 0.37 20 376.9 38.12 17 18.13 54 18.9 0.85 11 17.3 0.46 20 334.0 27.75 18 18.81 38 14.8 0.89 12 14.0 0.62 10 289.5 29.50 19 19.87 42 16.3 1.14 6 11.4 0.64 20 369.7 31.48 20 20.34 59 19.7 1.06 12 18.5 0.61 20 354.1 34.00 Ave 15.81 45 15.3 0.89 8 13.2 0.43 19 322.3 29.15 +/- 2.72 7 2.1 0.17 3 2.4 0.10 4 39.0 5.80 Min 11.06 33 11.5 0.62 3 9.5 0.31 10 247.2 18.51 Max 20.34 59 19.7 1.14 13 18.5 0.64 27 392.3 41.15 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 HE22 GLN 102 - QB ALA 103 4.14 10 0.23 0.91 + + +++*+++ + # peak 165 # SUP 1.26 Upper QE PHE 21 - QD1 LEU 43 5.50 11 0.13 0.51 +++++ + + ++ +* # peak 168 # SUP 2.84 Upper QD1 LEU 43 - HG LEU 67 4.82 7 0.09 0.35 + + + + *+ + # peak 266 # SUP 0.90 Upper HA VAL 73 - QG1 VAL 94 4.53 6 0.15 1.00 + + + *+ + # peak 295 # SUP 4.41 Upper HG3 PRO 86 - QG2 VAL 87 3.96 8 0.16 0.68 *+ + ++ + ++ # peak 391 # SUP 3.22 Upper QG2 VAL 87 - HB2 SER 88 3.81 10 0.15 0.62 *++++ + ++ + + # peak 409 # SUP 4.70 Upper HA VAL 73 - HG LEU 74 4.42 10 0.19 0.58 + + ++ * + + +++ # peak 425 # SUP 4.64 Upper HA VAL 73 - HA VAL 94 4.05 13 0.22 0.63 + ++++*+ ++ + + ++ # peak 526 # SUP 2.22 Upper HA ASN 89 - QB ALA 103 3.97 17 0.41 1.11 ++++++* +++++++ +++ # peak 719 # SUP 3.99 Upper HA LYS+ 81 - QB ALA 103 5.15 7 0.08 0.53 + + ++++* # peak 733 # SUP 0.75 Upper HG LEU 74 - QG2 ILE 100 4.63 8 0.10 0.49 ++ * + + + ++ # peak 786 # SUP 1.62 Upper QG2 ILE 48 - HB3 LEU 67 4.93 14 0.16 0.42 +++++ + ++++*++ + # peak 955 # SUP 0.75 Upper HA SER 85 - QG2 VAL 87 4.82 6 0.09 0.51 *++ + + + # peak 997 # SUP 1.95 Upper QD1 ILE 48 - HA THR 61 5.18 6 0.06 0.37 + + + ++* # peak 1132 # SUP 2.27 Upper QD1 ILE 48 - HB3 LEU 67 4.08 8 0.15 0.46 +* + +++ + + # peak 1153 # SUP 0.75 Upper HB3 GLU- 75 - QD1 ILE 101 5.27 7 0.08 0.30 ++ ++ + * + # peak 1271 # SUP 3.69 Upper HA ASN 89 - HD2 PRO 104 2.50 10 0.21 0.59 + ++++ ++* + + # peak 1301 # SUP 5.41 Upper HB2 LEU 17 - HB3 GLU- 18 4.25 18 0.40 0.65 +++++++++ *++++++++ # peak 1396 # SUP 3.68 Upper HG3 LYS+ 44 - HA1 GLY 58 5.50 8 0.08 0.26 ++ + *++ ++ # peak 1443 # SUP 0.61 Upper HA ASN 89 - HG3 GLN 102 5.38 7 0.10 0.58 + +++ + + * # peak 1940 # SUP 2.17 Upper HB VAL 87 - HB2 SER 88 4.94 7 0.12 0.67 + + ++++ * # peak 2031 # SUP 2.31 Upper HA ASN 89 - HB3 PRO 104 4.44 8 0.16 0.61 + ++ ++ *+ + # peak 2066 # SUP 5.84 Upper HN ASN 89 - HB3 GLN 102 4.90 11 0.14 0.35 + + ++++*+++ + # peak 2173 # SUP 0.75 Upper HA ASN 89 - HB3 GLN 102 4.15 10 0.12 0.45 + +++ + * + + + + # peak 2181 # SUP 3.78 Upper HB VAL 13 - HB2 HIS+ 14 2.47 20 0.63 1.01 +++++++++++++*++++++ # peak 2222 # SUP 2.09 Upper HD3 LYS+ 20 - HG LEU 74 5.02 6 0.10 0.45 ++ + * + + # peak 2266 # SUP 1.68 Upper QG2 VAL 94 - HB THR 96 4.62 18 0.53 1.00 ++++++++++ +*+++++ + # peak 2501 # SUP 2.11 Upper HG3 ARG+ 84 - HA SER 85 5.33 8 0.13 0.66 + *+++ + + + # peak 2535 # SUP 0.57 Upper HA ASN 89 - HG LEU 90 5.50 6 0.07 0.34 + * +++ + # peak 2540 # SUP 3.13 Upper HB3 GLU- 75 - HG12 ILE 101 5.02 10 0.13 0.54 +*++++ + + + + # peak 2557 # SUP 2.29 Upper HG LEU 74 - HB ILE 100 4.60 14 0.25 0.62 +++ + + ++++ + *+++ # peak 2572 # SUP 3.05 Upper QD2 LEU 74 - HB ILE 100 3.96 11 0.15 0.53 + +++ ++ + ++ +* # peak 2676 # SUP 0.75 Upper QD1 LEU 17 - HA LEU 90 4.97 6 0.07 0.28 * + + + + + # peak 2717 # SUP 2.27 Upper QG1 VAL 99 - QD1 ILE 101 4.38 11 0.18 0.47 *++++ ++ + + ++ # peak 3024 # SUP 0.82 Upper HB3 GLU- 75 - QG2 ILE 101 4.38 6 0.13 0.72 * ++ ++ + # peak 3304 # SUP 2.48 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 7 0.10 0.47 ++++ + + * # peak 3328 # SUP 0.75 Upper HB3 LEU 17 - QD2 LEU 90 3.97 9 0.13 0.47 ++ ++ ++ *++ # peak 3388 # SUP 1.94 Upper HA ASN 89 - QD2 LEU 90 5.50 6 0.07 0.32 + *+ + + + # peak 3390 # SUP 4.26 Upper QD2 LEU 17 - HA ASN 89 5.50 8 0.12 0.49 + + ++ * + + + # peak 3423 # SUP 3.77 Upper HA ILE 68 - QD2 LEU 74 5.50 8 0.09 0.37 ++ * ++ + ++ # peak 3437 # SUP 0.02 Upper HB2 GLU- 18 - HA ASN 89 5.50 11 0.19 0.63 + + + + + +++*++ # peak 3517 # SUP 4.16 Upper HG2 GLU- 18 - HA ASN 89 4.17 7 0.09 0.46 ++ + + + * + # peak 3652 # SUP 3.30 Upper HB3 PRO 31 - HA LYS+ 32 5.50 7 0.06 0.17 + ++ * + ++ # peak 3657 # SUP 2.49 Upper HB3 ASN 15 - HN LEU 17 5.50 12 0.18 0.63 +++++*+ + + + + + # peak 3680 # SUP 1.32 Upper HD3 PRO 31 - HA LEU 43 4.70 8 0.09 0.26 + + + + * + + + # peak 3772 # SUP 1.36 Upper HB3 LYS+ 72 - QG2 VAL 94 4.33 8 0.14 0.58 + + * + + +++ # peak 3852 # SUP 3.99 Upper HN LEU 74 - QG2 VAL 94 4.56 12 0.30 0.67 ++* + + +++++ + + # peak 32 # SUP 1.50 Upper QG2 VAL 94 - HN MET 97 4.73 11 0.33 1.14 ++ ++ + + ++ +*+ # peak 69 # SUP 1.27 Upper HN MET 97 - HA HIS+ 98 4.77 19 0.52 1.10 +++++++++++++++ ++*+ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 3.96 11 0.22 0.64 *+++ +++ ++ ++ # peak 91 # SUP 2.18 Upper HN LEU 17 - HB2 GLU- 18 5.50 10 0.13 0.58 +++ + * + ++ ++ # peak 168 # SUP 2.76 Upper HN LEU 17 - HA ASN 89 3.86 18 0.40 0.85 +++++ ++++++++ +*+++ # peak 185 # SUP 5.02 Upper HN PHE 21 - HA2 GLY 30 4.63 11 0.19 0.59 ++ ++ * +++ + ++ # peak 312 # SUP 1.71 Upper HA VAL 73 - HN GLU- 75 4.87 10 0.17 0.72 + + + ++++ ++* # peak 407 # SUP 2.60 Upper HB3 ARG+ 53 - HN LYS+ 55 4.40 19 0.21 0.34 ++++++++++++*++++ ++ # peak 413 # SUP 1.89 Upper HB3 LEU 17 - HN LEU 90 4.06 11 0.17 0.42 + ++ * + + +++ ++ # peak 491 # SUP 0.77 Upper HA ASN 89 - HN VAL 105 3.68 19 0.36 0.89 ++++++ ++++++++++*++ # peak 555 # SUP 4.98 Upper HN HIS+ 14 - HA GLN 16 5.45 10 0.11 0.36 +++ *++ ++ ++ # peak 643 # SUP 0.78 Upper HN LYS+ 81 - HG3 ARG+ 84 4.13 10 0.16 0.53 + + ++++ + + +* # peak 718 # SUP 2.56 Upper HN LYS+ 81 - HA ALA 103 5.07 6 0.09 0.44 * + + ++ + # peak 734 # SUP 1.96 Upper HG LEU 43 - HN GLU- 45 5.19 7 0.10 0.24 * + + + + + + # peak 752 # SUP 1.28 Upper HN SER 88 - HA ASN 89 5.50 7 0.08 0.50 + + + + * + + # peak 772 # SUP 2.92 Upper HN VAL 87 - HB2 SER 88 4.59 11 0.17 0.49 + +++ + * ++++ + # peak 871 # SUP 3.31 Upper HA ASN 89 - HN GLY 92 5.50 16 0.32 0.68 +++++ ++++++++* + + # peak 1023 # SUP 1.27 Upper HN ARG+ 53 - HB3 GLU- 54 4.47 8 0.11 0.40 + ++*+ ++ + # peak 1099 # SUP 1.72 Upper HN PHE 21 - HB ILE 29 5.50 11 0.22 0.78 ++ + * + ++ + + ++ # peak 1144 # SUP 4.37 Angle PSI LEU 17 116.00 146.00 8 3.83 12.08 *++ ++ + + + Angle PSI LYS+ 20 128.00 162.00 6 3.23 7.88 + +* + + + Angle PHI PHE 21 237.00 261.00 6 2.89 9.12 + + + + +* Angle PHI LEU 67 223.00 259.00 6 3.94 10.68 + + + ++ * Angle PHI ILE 68 227.00 253.00 10 5.69 10.97 ++ * + ++++ ++ Angle PSI LYS+ 72 116.00 150.00 6 4.13 17.75 + + +* ++ Angle PHI VAL 73 244.00 278.00 7 5.33 22.96 + + + +* + + Angle PSI VAL 73 107.00 137.00 6 3.41 16.44 * + + ++ + Angle PSI VAL 80 313.00 333.00 7 3.38 10.95 *+ + + + + + Angle PHI LYS+ 81 287.00 307.00 9 4.91 10.44 *+ +++ + ++ + Angle PSI ARG+ 84 118.00 162.00 6 3.64 9.54 + +*+ + + Angle PSI LEU 90 119.00 151.00 7 3.16 8.82 * + + ++ + + Angle PHI THR 96 246.00 294.00 16 10.93 25.79 +++++++ +++ ++ ++*+ Angle PSI THR 96 116.00 146.00 20 20.25 32.29 +++++++++++++++*++++ Angle PHI MET 97 248.00 292.00 20 21.76 31.86 +++++++++++++++*++++ Angle PSI MET 97 120.00 166.00 19 20.15 34.61 +++++++++++++*+ ++++ Angle PHI HIS+ 98 248.00 288.00 19 15.49 30.38 +++++++++++++*+ ++++ Angle PSI HIS+ 98 121.00 149.00 20 22.14 39.17 +++++*++++++++++++++ Angle PHI VAL 99 242.00 268.00 20 23.26 41.15 +++++*++++++++++++++ Angle PSI VAL 99 121.00 143.00 10 7.08 30.58 ++ + + + ++++ * Angle PHI ILE 100 227.00 273.00 8 5.29 24.37 + + ++ + * ++ Angle PSI ILE 100 113.00 143.00 12 7.33 28.90 +++++ +++ + *++ Angle PHI ILE 101 252.00 274.00 9 6.93 27.88 + + + + + * +++ Angle PSI GLN 102 122.00 152.00 6 3.19 10.60 + + + ++ * 66 violated distance constraints. 24 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.40 +/- 0.74 A (4.46..7.29 A) Average heavy atom RMSD to mean : 5.96 +/- 0.70 A (5.14..7.78 A)