Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.99 30 10.5 0.96 2 6.8 0.31 15 313.3 30.40 2 13.20 29 9.9 0.96 1 6.4 0.22 21 362.3 33.80 3 13.23 33 10.3 0.94 3 8.5 0.23 13 287.4 35.63 4 14.49 33 9.9 0.93 1 7.5 0.22 18 358.2 31.39 5 15.05 39 11.8 0.95 1 7.2 0.21 16 348.1 36.00 6 15.39 36 11.3 1.01 3 8.5 0.51 17 341.6 37.92 7 15.52 35 12.0 0.97 6 8.9 0.37 17 348.4 32.22 8 15.78 34 11.9 0.90 3 10.6 0.26 18 355.7 34.65 9 15.99 45 14.6 1.11 2 10.4 0.30 16 303.4 36.16 10 16.22 38 14.1 0.95 3 10.0 0.28 20 367.8 37.63 11 16.43 48 15.9 1.07 5 13.0 0.30 17 308.4 33.57 12 16.78 43 14.6 1.05 8 11.8 0.42 18 335.8 35.14 13 17.43 43 14.6 0.89 5 11.9 0.31 23 411.8 32.32 14 17.60 39 12.6 1.04 5 9.1 0.38 23 423.4 32.87 15 17.68 47 14.1 0.97 4 10.9 0.36 21 406.4 33.56 16 17.90 36 12.6 1.08 11 12.3 0.45 24 411.8 29.60 17 18.51 58 19.2 1.08 5 14.1 0.25 21 376.2 32.29 18 18.77 54 16.3 0.96 9 12.9 0.34 22 394.5 31.69 19 18.89 55 16.7 0.86 9 15.4 0.35 26 433.5 32.32 20 19.06 40 13.6 1.11 11 11.1 0.75 19 352.7 38.52 Ave 16.35 41 13.3 0.99 5 10.4 0.34 19 362.0 33.88 +/- 1.86 8 2.4 0.07 3 2.4 0.12 3 40.6 2.45 Min 12.99 29 9.9 0.86 1 6.4 0.21 13 287.4 29.60 Max 19.06 58 19.2 1.11 11 15.4 0.75 26 433.5 38.52 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 4.13 6 0.07 0.55 + + + + * + # peak 165 # SUP 1.26 Upper HA VAL 73 - HB3 GLU- 75 4.46 20 0.27 1.11 +++++++++++++++++++* # peak 301 # SUP 2.29 Upper HG3 PRO 86 - HB2 SER 88 4.87 6 0.08 0.26 + *+ ++ + # peak 390 # SUP 2.24 Upper HG3 PRO 86 - QG2 VAL 87 3.95 6 0.05 0.22 ++ + + + * # peak 391 # SUP 3.69 Upper QG2 VAL 87 - HB2 SER 88 3.80 6 0.08 0.37 +* + + + + # peak 409 # SUP 5.95 Upper QD1 ILE 68 - HA VAL 73 4.41 17 0.25 0.45 *++++++ +++++++++ + # peak 425 # SUP 3.68 Upper HA ASN 89 - HA VAL 94 4.04 20 0.44 0.80 ++*+++++++++++++++++ # peak 526 # SUP 2.55 Upper HA ASN 89 - QB ALA 103 3.96 13 0.23 0.66 *++ + ++++++ + ++ # peak 719 # SUP 3.45 Upper HA ARG+ 53 - HB3 GLU- 54 4.35 20 0.94 1.11 ++++++++*+++++++++++ # peak 938 # SUP 1.43 Upper HA SER 85 - HB3 PRO 86 4.30 20 0.70 0.74 +*++++++++++++++++++ # peak 991 # SUP 2.95 Upper HG LEU 74 - HA GLU- 75 4.80 7 0.09 0.29 ++ ++ ++ * # peak 997 # SUP 4.27 Upper HB3 LEU 17 - HA LEU 90 4.15 9 0.10 0.39 ++ + + + +++* # peak 1152 # SUP 3.38 Upper HB3 LEU 67 - HB ILE 68 4.91 20 0.33 0.43 +++++++*++++++++++++ # peak 1365 # SUP 3.04 Upper HA2 GLY 26 - HA ILE 48 4.41 9 0.12 0.51 + ++ +*++ + + # peak 1389 # SUP 2.00 Upper HB2 LEU 17 - HB3 GLU- 18 4.24 8 0.09 0.26 * + +++ + + + # peak 1396 # SUP 3.44 Upper HG LEU 74 - HB ILE 100 5.50 14 0.18 0.50 ++++++ ++ + ++ ++* # peak 1748 # SUP 3.93 Upper HG3 GLU- 56 - HA1 GLY 58 4.16 10 0.17 0.55 + + ++++ + *++ # peak 1820 # SUP 3.62 Upper HB3 LYS+ 72 - HN VAL 94 4.81 15 0.26 0.69 ++++++ +* ++ + ++++ # peak 1924 # SUP 2.95 Upper HB2 PRO 59 - HB3 LYS+ 60 3.53 6 0.08 0.41 ++ + + * + # peak 2021 # SUP 2.99 Upper HB VAL 87 - HB2 SER 88 4.92 17 0.27 0.83 ++++++ ++++ +++++*+ # peak 2031 # SUP 2.79 Upper HA ASN 89 - HB2 PRO 104 4.26 19 0.35 0.68 +++*+++++++++++ ++++ # peak 2071 # SUP 4.79 Upper HB3 GLU- 18 - HB3 GLN 102 3.83 14 0.16 0.46 ++++++ ++ ++ ++*+ # peak 2146 # SUP 1.35 Upper HG13 ILE 68 - HG LEU 74 4.31 11 0.12 0.25 ++ ++ +*++ + + + # peak 2497 # SUP 3.18 Upper QG2 VAL 94 - HB THR 96 4.61 14 0.20 0.49 + +++++++ *++ +++ # peak 2501 # SUP 1.98 Upper HG LEU 74 - HG12 ILE 101 4.59 7 0.06 0.16 ++ + ++ +* # peak 2572 # SUP 5.13 Upper HA ASN 89 - QG2 VAL 94 4.80 11 0.20 0.71 + ++++* + ++++ # peak 3858 # SUP 2.45 Upper HD1 TRP 51 - HD2 PRO 52 5.27 9 0.13 0.42 +++++ + + +* # peak 525 # SUP 3.04 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.50 6 0.09 0.40 + +++ + * # peak 527 # SUP 2.00 Upper QD1 LEU 74 - QD TYR 83 5.42 8 0.09 0.29 ++++ *+ ++ # peak 554 # SUP 1.15 Upper HN LYS+ 66 - HB2 LEU 67 4.91 13 0.12 0.25 +++ + + +++ ++ + +* # peak 25 # SUP 1.69 Upper HB3 GLU- 75 - HN ILE 101 4.65 16 0.22 0.65 + + *+++++++++++ ++ # peak 51 # SUP 3.43 Upper HA ASN 89 - HN ALA 103 5.50 16 0.30 0.66 ++ +++++++*+ +++++ # peak 61 # SUP 3.15 Upper QG2 VAL 94 - HN MET 97 4.61 6 0.26 1.08 + + +++* # peak 69 # SUP 1.18 Upper HN TRP 51 - HD2 PRO 52 4.12 10 0.24 0.74 + +*+++ +++ + # peak 170 # SUP 3.06 Upper HN GLU- 56 - HA1 GLY 58 4.95 10 0.15 0.48 + ++ + + + +++* # peak 228 # SUP 1.56 Upper HN LEU 67 - HG LEU 74 5.44 10 0.11 0.29 + ++ + + + +++ * # peak 279 # SUP 1.81 Upper HA LEU 90 - HN ALA 93 4.42 17 0.27 0.48 ++ ++++ +++ *+++++++ # peak 291 # SUP 1.70 Upper HB3 ARG+ 53 - HN LYS+ 55 4.28 7 0.11 0.40 + + *+ + ++ # peak 413 # SUP 1.72 Upper HB3 LEU 17 - HN LEU 90 3.96 8 0.08 0.45 ++ + + *+ ++ # peak 491 # SUP 0.79 Upper HD3 LYS+ 72 - HN VAL 94 4.30 7 0.10 0.40 * + + ++ + + # peak 510 # SUP 2.00 Upper HA ASN 89 - HN VAL 94 5.19 7 0.10 0.36 + + +* ++ + # peak 522 # SUP 4.25 Upper HN LYS+ 81 - HG3 ARG+ 84 4.02 11 0.14 0.47 +++ + ++ ++++ * # peak 718 # SUP 2.41 Upper HN SER 88 - HA ASN 89 5.50 10 0.11 0.39 + *+++ + + + + + # peak 772 # SUP 2.91 Upper HN SER 27 - HA ILE 48 4.80 18 0.27 0.61 ++++++++*+++ ++++ ++ # peak 817 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 3.96 10 0.12 0.41 ++ + +*+ + ++ + # peak 824 # SUP 1.56 Upper HN ASN 57 - HA1 GLY 58 5.05 8 0.08 0.25 + + + +*+++ # peak 942 # SUP 3.29 Upper HA ASN 89 - HN GLY 92 4.02 20 0.41 0.54 ++++++++++*+++++++++ # peak 1017 # SUP 1.27 Upper HA1 GLY 58 - HN THR 61 5.50 6 0.09 0.44 + + + * ++ # peak 1042 # SUP 1.13 Angle PSI ARG+ 53 314.00 334.00 16 12.60 27.38 + + ++++ ++++*+++++ Angle PHI GLU- 54 256.00 286.00 20 13.14 26.06 +++++++++++++*++++++ Angle PSI LYS+ 72 116.00 150.00 20 13.13 20.78 +++*++++++++++++++++ Angle PHI VAL 73 244.00 278.00 20 14.42 20.47 +++*++++++++++++++++ Angle PHI LEU 90 254.00 298.00 6 4.63 10.05 + + * + + + Angle PSI LEU 90 119.00 151.00 6 4.42 7.52 + ++ + * + Angle PHI ALA 93 251.00 297.00 20 10.89 18.46 +++++++++++++*++++++ Angle PHI THR 95 219.00 273.00 8 3.74 9.27 ++ + + + * + + Angle PHI THR 96 246.00 294.00 6 7.80 29.05 + * ++++ Angle PSI THR 96 116.00 146.00 20 25.43 31.69 +++++++++++++++++*++ Angle PHI MET 97 248.00 292.00 20 23.01 30.16 +++++++++++++++++*++ Angle PSI HIS+ 98 121.00 149.00 20 30.81 38.52 +++++++++++++++++++* Angle PHI VAL 99 242.00 268.00 20 23.44 28.86 +++++++++++++++++++* Angle PSI VAL 99 121.00 143.00 20 19.59 24.73 +++*++++++++++++++++ Angle PHI ILE 100 227.00 273.00 20 14.96 21.69 +++*++++++++++++++++ Angle PSI ILE 100 113.00 143.00 18 13.70 34.65 +++++ +*+++++++ ++++ Angle PHI ILE 101 252.00 274.00 20 17.49 27.82 ++++*+++++++++++++++ Angle PSI ILE 101 107.00 131.00 11 5.15 14.38 + *+++ + ++ + + + Angle PHI GLN 102 231.00 287.00 14 6.93 13.71 + *+++ ++++ + + +++ Angle PSI GLN 102 122.00 152.00 9 4.67 10.68 ++ * + +++++ 48 violated distance constraints. 20 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 5.48 +/- 1.60 A (3.15..8.36 A) Average heavy atom RMSD to mean : 5.95 +/- 1.58 A (3.76..8.69 A)