Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 13.96 41 15.2 1.11 8 13.0 0.36 20 268.0 23.50 2 14.46 48 16.0 1.00 7 13.6 0.32 21 309.0 26.32 3 14.60 47 15.7 0.92 14 14.4 0.36 20 269.2 26.06 4 14.75 42 14.8 1.07 13 14.7 0.43 22 278.3 24.38 5 15.36 34 13.5 1.45 2 9.3 0.22 13 255.1 32.15 6 15.77 45 15.8 0.85 15 15.1 0.36 19 244.0 28.64 7 16.34 48 15.4 0.80 18 17.7 0.44 23 320.3 28.99 8 17.47 39 14.0 0.93 7 12.1 0.33 19 355.6 41.84 9 17.88 54 19.2 1.27 14 17.5 0.55 15 248.4 24.84 10 18.16 48 17.6 0.87 5 12.4 0.27 20 353.9 35.46 11 18.43 52 17.6 1.15 16 15.9 0.39 16 273.7 35.87 12 18.52 43 16.8 1.25 16 17.5 0.38 22 316.3 22.71 13 18.72 47 18.2 0.89 14 13.9 0.44 27 355.5 31.25 14 19.13 59 22.1 1.10 15 16.1 0.47 21 272.4 25.19 15 19.17 40 15.0 1.20 11 12.8 0.40 22 376.0 36.65 16 19.26 47 17.6 1.04 21 15.9 0.50 14 275.3 36.41 17 19.33 53 19.4 1.02 14 16.4 0.39 18 314.7 31.24 18 19.34 47 17.1 1.07 17 17.8 0.46 24 347.0 25.18 19 19.60 47 18.3 1.11 20 18.0 0.36 27 330.5 24.76 20 19.61 52 19.7 0.94 19 17.2 0.46 14 304.1 38.44 Ave 17.49 47 17.0 1.05 13 15.1 0.40 20 303.4 29.99 +/- 1.93 6 2.1 0.16 5 2.3 0.08 4 39.4 5.60 Min 13.96 34 13.5 0.80 2 9.3 0.22 13 244.0 22.71 Max 19.61 59 22.1 1.45 21 18.0 0.55 27 376.0 41.84 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 HD3 PRO 52 - QG2 THR 96 4.55 9 0.14 0.60 ++ + + + + +* + # peak 172 # SUP 2.49 HD3 PRO 52 - QG2 THR 95 # SUP 3.66 Upper HD3 PRO 52 - QB ALA 103 4.52 8 0.15 0.61 * + + + ++ + + # peak 173 # SUP 2.13 HA LEU 17 - QB ALA 103 # SUP 1.84 HA VAL 73 - QB ALA 103 # SUP 0.92 Upper HD3 PRO 52 - QB ALA 103 4.63 6 0.11 0.61 + +* + + + # peak 187 # SUP 2.13 HA ARG+ 53 - QB ALA 103 # SUP 0.97 QB ALA 103 - HA VAL 105 # SUP 0.66 Upper HA VAL 73 - HN VAL 94 4.18 6 0.10 0.50 ++ + + + * # peak 287 # SUP 4.47 Upper HE22 GLN 16 - QG1 VAL 94 5.50 7 0.08 0.55 + ++ ++ * + # peak 290 # SUP 2.56 Upper HD3 PRO 52 - HA VAL 73 4.56 11 0.18 0.51 + +++++++ *+ + # peak 301 # SUP 3.97 HA VAL 73 - HB3 PRO 104 # SUP 1.14 HA VAL 73 - HB3 GLU- 75 # SUP 1.27 HA VAL 73 - HG2 PRO 104 # SUP 1.44 HG2 GLN 16 - HA VAL 73 # SUP 1.20 Upper HD3 PRO 52 - HA VAL 73 5.50 9 0.19 0.93 ++ +* + + +++ # peak 383 # SUP 3.97 HA VAL 73 - HD3 PRO 104 # SUP 1.36 Upper HD3 PRO 52 - QB ALA 103 4.24 8 0.15 0.60 + + ++ * ++ + # peak 587 # SUP 2.13 HA VAL 73 - QB ALA 103 # SUP 0.92 HA PRO 52 - QB ALA 103 # SUP 1.30 HA GLU- 18 - QB ALA 103 # SUP 0.25 Upper HD3 PRO 52 - QG2 ILE 101 5.21 9 0.16 0.55 + +++ * + ++ + # peak 760 # SUP 2.74 Upper HD3 PRO 52 - HA ARG+ 53 4.45 11 0.15 0.75 + + + * +++++++ # peak 938 # SUP 4.04 HA ARG+ 53 - HB3 GLU- 54 # SUP 1.67 Upper HA SER 85 - HB2 PRO 86 4.39 13 0.14 0.26 +* + ++ + ++++ +++ # peak 991 # SUP 2.94 HA SER 85 - HB3 PRO 86 # SUP 4.33 HA GLU- 56 - HA1 GLY 58 # SUP 1.11 Upper HE21 GLN 16 - HA GLU- 18 5.46 9 0.13 0.48 + + ++ + +++* # peak 1009 # SUP 0.52 HA GLU- 18 - QE PHE 34 # SUP 0.86 HA GLU- 18 - HZ PHE 34 # SUP 0.93 HE21 GLN 16 - HA GLU- 75 # SUP 0.89 Upper HA SER 85 - HA PRO 86 4.00 20 0.30 0.34 +++++++++++*++++++++ # peak 1014 # SUP 2.24 HA VAL 73 - HA GLU- 75 # SUP 1.54 Upper HD3 PRO 52 - QD1 ILE 101 5.34 7 0.10 0.42 ++ + + +*+ # peak 1268 # SUP 3.92 Upper HB3 LEU 74 - QD1 ILE 101 4.74 9 0.21 0.72 + ++ +++ *++ # peak 1273 # SUP 1.38 HG LEU 74 - QD1 ILE 101 # SUP 1.26 Upper HA LEU 17 - HD3 PRO 104 4.56 13 0.47 1.21 + ++++ +*+ + ++ ++ # peak 1320 # SUP 0.75 HA VAL 73 - HD3 PRO 104 # SUP 1.36 HD3 PRO 52 - HD3 PRO 104 # SUP 1.15 Upper HB3 LEU 67 - HB ILE 68 5.02 17 0.32 0.61 +++ +++++*++ + +++++ # peak 1365 # SUP 4.06 Upper HB ILE 68 - HG LEU 74 5.41 8 0.11 0.41 ++ + * ++ ++ # peak 1706 # SUP 2.68 Upper HD3 PRO 52 - HN THR 95 5.40 10 0.24 0.81 + ++ + ++ *+ ++ # peak 1852 # SUP 5.47 HD3 PRO 52 - HN ILE 101 # SUP 1.95 Upper HD3 PRO 52 - HA ILE 68 5.50 16 0.38 1.27 ++++++++*++ ++++ + # peak 1898 # SUP 3.31 Upper HN GLU- 50 - HD3 PRO 52 5.47 7 0.13 0.58 + * ++ + ++ # peak 1923 # SUP 2.75 HG2 GLN 16 - HN VAL 99 # SUP 0.90 HG3 GLN 16 - HN VAL 99 # SUP 0.11 Upper HD3 PRO 52 - HN VAL 94 4.92 8 0.15 0.76 + + *+ + +++ # peak 1924 # SUP 2.85 HB3 LYS+ 72 - HN VAL 94 # SUP 0.93 Upper HD3 PRO 52 - HN THR 95 5.12 10 0.21 0.55 + ++ + *+ ++ ++ # peak 2155 # SUP 5.47 HD3 PRO 52 - HN SER 69 # SUP 3.22 Upper HD3 PRO 52 - HN GLU- 54 5.50 7 0.18 1.10 + + + ++ *+ # peak 2244 # SUP 4.10 Upper HD3 PRO 52 - HG LEU 74 2.51 17 0.40 1.12 +++++++++++* ++++ + # peak 2391 # SUP 6.32 Upper QG2 VAL 94 - HB THR 96 4.71 7 0.10 0.54 + + + +* + + # peak 2501 # SUP 1.32 Upper HB THR 96 - HA MET 97 5.50 7 0.12 0.57 ++ + ++ *+ # peak 2508 # SUP 0.79 Upper QD2 LEU 67 - QD1 LEU 74 5.50 13 0.19 0.49 ++++++ + + +* + ++ # peak 2531 # SUP 2.27 Upper HB2 SER 77 - HG2 PRO 104 5.21 10 0.19 0.90 + + ++ ++ +*++ # peak 2536 # SUP 0.55 HD3 PRO 52 - HG2 PRO 104 # SUP 0.80 HB3 SER 77 - HG2 PRO 104 # SUP 1.04 Upper HG3 ARG+ 53 - HG12 ILE 101 5.12 10 0.16 0.53 * +++ + ++ + + + # peak 2557 # SUP 2.85 HD3 PRO 52 - HG12 ILE 101 # SUP 2.13 Upper HD3 PRO 52 - HG3 ARG+ 53 4.12 10 0.13 0.41 + +*+ +++ + ++ # peak 2570 # SUP 4.51 Upper HG3 PRO 52 - HG3 ARG+ 53 4.63 13 0.24 0.73 + + + + +++ + +++*+ # peak 2574 # SUP 1.31 HG3 ARG+ 53 - HG LEU 74 # SUP 1.41 Upper HG LEU 17 - HA VAL 73 5.50 6 0.11 0.73 + + + + +* # peak 2617 # SUP 2.73 HG LEU 17 - HD3 PRO 52 # SUP 3.57 Upper HG LEU 17 - HG LEU 74 4.33 9 0.15 0.98 + + + + + + *++ # peak 2630 # SUP 4.54 Upper HA ILE 68 - QD2 LEU 74 5.50 11 0.23 0.85 + ++* + + +++++ # peak 2671 # SUP 0.61 Upper QD1 LEU 17 - HN VAL 73 4.96 9 0.21 0.77 + + + ++++* + # peak 2693 # SUP 1.37 Upper HB2 GLN 16 - QD2 LEU 17 4.74 13 0.33 0.96 * +++ +++++ ++ + + # peak 2702 # SUP 2.29 QD2 LEU 17 - HD3 PRO 52 # SUP 3.56 Upper HD3 PRO 52 - QB ALA 103 5.34 10 0.23 1.04 + ++ + + +*++ + # peak 2722 # SUP 2.13 Upper HG3 ARG+ 53 - QG2 ILE 101 4.46 9 0.15 0.61 ++* + + + + ++ # peak 3304 # SUP 2.36 HD3 PRO 52 - QG2 ILE 101 # SUP 2.74 Upper QD1 LEU 17 - HG LEU 74 2.40 10 0.19 0.89 + ++++ *+ +++ # peak 3350 # SUP 4.60 QD1 LEU 17 - QG2 VAL 73 # SUP 2.35 Upper HA TYR 83 - QE TYR 83 5.50 6 0.05 0.23 + + *+ + + # peak 547 # SUP 1.62 Upper QD TYR 83 - HG3 ARG+ 84 5.34 10 0.14 0.47 ++ ++ +*+ ++ + # peak 551 # SUP 3.07 Upper HG3 LYS+ 20 - QE PHE 21 5.50 8 0.09 0.35 + + ++ + + * + # peak 570 # SUP 1.56 Upper QE PHE 21 - HG LEU 23 5.50 6 0.13 0.90 + + +++ * # peak 571 # SUP 0.23 QE PHE 21 - HB3 ARG+ 22 # SUP 1.06 Upper HD3 PRO 52 - HN THR 95 3.81 18 0.53 1.15 ++ ++ ++++*+++++++++ # peak 91 # SUP 5.47 HA VAL 73 - HN THR 95 # SUP 1.99 Upper HA ASN 15 - HN LEU 17 4.52 12 0.22 0.70 ++ +++* ++ +++ + # peak 161 # SUP 1.49 HD3 PRO 52 - HN THR 96 # SUP 3.36 HN LEU 17 - HD3 PRO 52 # SUP 3.19 Upper HN TRP 51 - HD2 PRO 52 4.06 7 0.06 0.22 + + +*+ + + # peak 170 # SUP 3.06 HN TRP 51 - HD3 PRO 52 # SUP 6.13 HA ILE 48 - HN TRP 51 # SUP 0.75 Upper HD3 PRO 52 - HN THR 96 3.72 20 0.67 1.20 ++++++++++++++*+++++ # peak 185 # SUP 3.36 HA TRP 51 - HN THR 96 # SUP 1.51 HN LEU 17 - HD3 PRO 52 # SUP 3.19 HN LEU 17 - HA TRP 51 # SUP 1.31 Upper HB2 GLN 16 - HN GLU- 18 4.87 10 0.18 0.74 ++ + ++ + *++ + # peak 200 # SUP 3.32 HN GLU- 18 - HB3 GLU- 50 # SUP 0.38 HN GLU- 18 - HB VAL 94 # SUP 0.42 Upper HN LEU 17 - HG LEU 74 5.24 7 0.09 0.41 + ++ ++ + * # peak 213 # SUP 2.74 Upper HD3 PRO 52 - HN VAL 73 4.01 11 0.23 0.87 + + + +++* +++ + # peak 218 # SUP 3.23 HN VAL 73 - HG3 PRO 104 # SUP 0.31 HN VAL 73 - HB2 GLU- 75 # SUP 0.02 Upper HE22 GLN 16 - HN GLU- 18 5.29 17 0.35 0.81 ++ ++++++++++* ++++ # peak 248 # SUP 5.46 Upper HE21 GLN 16 - HD3 PRO 52 4.40 6 0.08 0.40 +++ + *+ # peak 299 # SUP 6.49 Upper HE22 GLN 16 - HN THR 95 4.76 6 0.11 0.55 +++ ++ * # peak 447 # SUP 1.58 HN SER 69 - HN LYS+ 72 # SUP 0.09 Upper HE22 GLN 16 - HB3 LEU 17 3.91 7 0.07 0.27 + + + *+ + + # peak 491 # SUP 6.00 Upper HG LEU 74 - HN VAL 94 4.54 14 0.28 0.64 +++ ++ +++ *+++ ++ # peak 506 # SUP 1.40 QB ALA 91 - HN VAL 94 # SUP 0.69 Upper HD3 PRO 52 - HN VAL 94 4.25 6 0.10 0.69 + ++ * ++ # peak 510 # SUP 2.85 HD3 LYS+ 72 - HN VAL 94 # SUP 1.29 HB VAL 73 - HN VAL 94 # SUP 1.50 Upper HA VAL 73 - HN VAL 94 3.54 11 0.27 0.91 +++ ++ + + +*+ + # peak 555 # SUP 4.47 HD3 PRO 52 - HN VAL 94 # SUP 2.85 Upper HA ASN 76 - HN VAL 80 4.39 8 0.26 0.90 ++ ++ + + *+ # peak 660 # SUP 1.22 Upper HD3 PRO 52 - HN SER 69 4.99 13 0.37 1.25 +++ + ++ *+++++ + # peak 667 # SUP 3.22 HD2 PRO 52 - HN SER 69 # SUP 0.75 Upper HN LYS+ 81 - HG3 ARG+ 84 3.97 16 0.25 0.68 + ++ +++++++++ +++ * # peak 718 # SUP 1.50 Upper HA ASN 76 - HN LYS+ 81 4.87 11 0.13 0.42 + ++ ++ +* +++ + # peak 721 # SUP 0.75 Upper HN GLU- 50 - HD3 PRO 52 5.08 8 0.12 0.59 ++ + + ++ *+ # peak 730 # SUP 2.75 HA ILE 48 - HN GLU- 50 # SUP 1.09 Upper HN SER 41 - HA ALA 42 4.93 8 0.10 0.26 + + + + *+ ++ # peak 934 # SUP 1.31 Upper HD3 PRO 52 - HE ARG+ 53 5.33 6 0.10 0.73 + ++*+ + # peak 1005 # SUP 2.93 HB3 PRO 52 - HE ARG+ 53 # SUP 1.70 Upper HE1 TRP 51 - HG LEU 74 5.50 9 0.19 1.45 *++ ++++ + + # peak 1118 # SUP 1.15 Angle PSI LEU 17 116.00 146.00 9 4.41 11.65 +* + + + + + ++ Angle PHI TRP 51 251.00 281.00 7 2.73 9.33 * + ++ + ++ Angle PSI TRP 51 110.00 138.00 8 5.05 30.35 +++ + + + *+ Angle PHI ARG+ 53 285.00 305.00 6 4.20 13.69 *+ + + + + Angle PSI LEU 67 135.00 155.00 16 8.29 16.32 ++ +++ +++ +* ++++++ Angle PHI ILE 68 227.00 253.00 10 6.71 16.89 + + + + ++ * +++ Angle PHI VAL 73 244.00 278.00 8 5.29 25.73 ++ *+ ++ ++ Angle PSI THR 79 148.00 174.00 8 5.55 16.37 ++ ++ + + *+ Angle PHI VAL 94 245.00 279.00 12 6.59 19.20 + +++ + +++*+ + + Angle PSI VAL 94 119.00 147.00 7 4.02 12.71 + ++*+ ++ Angle PHI THR 95 219.00 273.00 9 4.30 12.88 * + ++ ++++ + Angle PSI THR 95 113.00 139.00 12 9.58 36.65 ++++ ++ + ++ * + + Angle PHI THR 96 246.00 294.00 12 7.95 19.26 + + *+++ ++ + +++ Angle PSI THR 96 116.00 146.00 18 11.77 41.84 +++++++*++++ ++++++ Angle PHI MET 97 248.00 292.00 18 11.94 30.60 +++++++*++++ ++++++ Angle PSI MET 97 120.00 166.00 15 7.45 16.65 ++++++++++ +++ +* Angle PHI HIS+ 98 248.00 288.00 16 8.79 26.31 +++++++*++ +++ +++ Angle PSI HIS+ 98 121.00 149.00 20 28.39 38.44 +++++++++++++++++++* Angle PHI VAL 99 242.00 268.00 20 24.22 30.73 ++++++++++*+++++++++ Angle PSI VAL 99 121.00 143.00 20 9.95 16.10 ++++*+++++++++++++++ Angle PHI ILE 100 227.00 273.00 14 7.50 18.28 + *+++++ +++++ ++ Angle PSI ILE 100 113.00 143.00 20 14.37 23.57 +++++++++*++++++++++ Angle PHI ILE 101 252.00 274.00 16 8.65 16.29 ++++ +++++ * ++++++ Angle PSI ILE 101 107.00 131.00 6 3.50 6.36 ++ * + + + Angle PSI GLN 102 122.00 152.00 9 4.97 12.12 +* +++ + +++ 66 violated distance constraints. 25 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.31 +/- 2.22 A (7.26..13.85 A) Average heavy atom RMSD to mean : 10.73 +/- 2.17 A (7.68..14.01 A)