Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.61 57 16.9 0.80 7 9.3 0.38 10 143.8 14.43 2 9.88 54 15.9 0.75 9 11.6 0.31 12 141.0 12.91 3 10.31 52 16.5 0.78 3 9.3 0.40 13 150.0 21.99 4 11.20 49 16.7 0.63 6 11.0 0.35 12 175.7 18.04 5 11.31 49 15.4 0.72 11 12.4 0.36 11 170.1 23.89 6 11.41 54 17.1 0.78 13 12.3 0.35 15 183.7 15.58 7 11.64 59 18.7 0.80 11 11.4 0.43 9 134.3 11.95 8 11.66 53 16.5 0.82 10 10.7 0.39 13 179.3 23.72 9 11.67 61 18.7 1.06 12 10.7 0.40 7 134.0 14.07 10 11.72 59 19.2 0.75 8 11.4 0.44 11 139.6 12.21 11 11.88 54 16.9 1.10 6 10.3 0.32 9 131.2 22.12 12 12.02 61 18.9 0.73 9 11.8 0.50 10 126.8 18.23 13 12.03 53 17.7 0.80 8 9.7 0.36 12 164.2 17.93 14 12.16 46 16.9 0.80 11 11.1 0.37 13 152.6 21.65 15 12.29 56 17.9 1.00 11 12.4 0.32 11 143.4 15.81 16 12.54 59 18.8 0.83 11 12.8 0.36 13 165.5 16.24 17 12.61 61 19.3 0.96 11 10.6 0.44 14 164.2 13.48 18 12.72 53 18.9 0.86 8 11.6 0.28 12 150.2 18.91 19 12.80 58 19.1 0.82 12 12.5 0.36 8 142.7 15.42 20 13.00 50 15.4 0.97 17 14.6 0.56 15 173.5 25.17 Ave 11.72 55 17.6 0.84 10 11.4 0.38 12 153.3 17.69 +/- 0.90 4 1.3 0.12 3 1.2 0.06 2 17.0 4.06 Min 9.61 46 15.4 0.63 3 9.3 0.28 7 126.8 11.95 Max 13.00 61 19.3 1.10 17 14.6 0.56 15 183.7 25.17 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 HG2 PRO 86 - HN TYR 87 4.90 13 0.08 0.15 +++++++++ + + +* # peak 255 # SUP 3.21 Upper HN GLU- 40 - HB3 LYS+ 77 4.17 11 0.15 0.47 + +++ *+++ + + + # peak 272 # SUP 0.84 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.75 Upper HN GLU- 40 - HG3 ARG+ 78 4.49 9 0.09 0.33 +*++ + ++ + + # peak 277 # SUP 3.69 Upper HN PHE 60 - HB ILE 61 4.97 13 0.22 0.78 +*++ + + ++ ++ +++ # peak 325 # SUP 5.41 HG3 PRO 46 - HN PHE 60 # SUP 1.05 Upper HG3 ARG+ 71 - HN LYS+ 73 5.15 20 0.33 0.46 ++++++++++++++*+++++ # peak 407 # SUP 2.03 Upper HN ASN 65 - HD22 ASN 65 4.79 12 0.14 0.47 ++* +++ ++ +++ + # peak 417 # SUP 5.27 Upper HN ILE 61 - HB2 HIS 69 5.16 20 0.37 0.66 +++++++++++*++++++++ # peak 461 # SUP 1.14 HB3 TYR 59 - HN ILE 61 # SUP 2.56 Upper HB2 CYS 53 - HN ALA 57 5.49 11 0.11 0.27 ++++ +++*+ + + # peak 477 # SUP 1.87 Upper QD1 LEU 66 - HN HIS 69 5.50 10 0.18 0.63 + ++++ *++ + + # peak 494 # SUP 5.78 Upper HN HIS 75 - HG2 LYS+ 77 5.50 7 0.08 0.24 + + + ++ + * # peak 530 # SUP 2.23 Upper HG3 ARG+ 78 - HN LYS+ 80 4.43 16 0.17 0.37 +++++ +++++ +*++++ # peak 551 # SUP 3.22 Upper HG2 LYS+ 77 - HN LEU 79 4.23 20 0.36 1.00 ++++++++++++++*+++++ # peak 578 # SUP 3.10 Upper HN LEU 50 - HB3 ARG+ 52 5.50 10 0.13 0.40 ++ ++++ + * ++ # peak 602 # SUP 0.57 Upper HN ARG+ 58 - HB2 PHE 60 5.50 15 0.19 0.42 +++ ++++ ++++ +*+ + # peak 661 # SUP 3.27 HB3 CYS 53 - HN ARG+ 58 # SUP 1.03 Upper HN LEU 66 - HA LYS+ 67 4.61 19 0.23 0.39 +++*++++++ +++++++++ # peak 716 # SUP 8.57 HB3 SER 63 - HN LEU 66 # SUP 0.66 Upper QD1 LEU 50 - HN ARG+ 52 4.69 7 0.09 0.38 +++ + ++ * # peak 737 # SUP 1.57 HN ARG+ 52 - QD2 LEU 82 # SUP 0.66 HN ARG+ 52 - HG LEU 82 # SUP 0.93 Upper HN ARG+ 52 - HG2 ARG+ 78 4.84 6 0.07 0.29 + + ++ * + # peak 739 # SUP 1.09 Upper HN ARG+ 52 - HB2 PHE 60 5.50 10 0.18 0.70 + ++ ++* +++ + # peak 745 # SUP 1.86 HB3 PHE 41 - HN ARG+ 52 # SUP 1.26 HB2 PHE 41 - HN ARG+ 52 # SUP 1.48 Upper HN ARG+ 52 - HA PHE 60 5.35 8 0.20 0.82 ++ + + ++ +* # peak 746 # SUP 0.90 HN ARG+ 52 - HA TYR 59 # SUP 1.23 Upper HN ARG+ 52 - QD TYR 59 5.50 11 0.14 0.47 +++ + + ++ + ++* # peak 748 # SUP 3.21 Upper HN CYS 53 - QB ALA 55 4.78 13 0.16 0.35 +*+ + + +++++ + ++ # peak 755 # SUP 1.42 HN CYS 53 - HG2 ARG+ 78 # SUP 1.45 Upper HN CYS 53 - HN ARG+ 58 5.04 11 0.17 0.55 ++ * + +++ + ++ + # peak 757 # SUP 0.84 HN LEU 50 - HN CYS 53 # SUP 0.47 Upper HN CYS 53 - QE PHE 60 4.96 6 0.13 0.58 +* + + + + # peak 758 # SUP 1.97 Upper HN ASP- 44 - HG LEU 45 5.45 7 0.06 0.20 ++ +* + ++ # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 0.99 Upper HN GLY 49 - HB3 LEU 50 5.36 7 0.08 0.42 +++ +*+ + # peak 865 # SUP 4.62 Upper HN VAL 84 - HN GLU- 85 4.51 6 0.05 0.16 + + + ++* # peak 901 # SUP 3.96 Upper HN PHE 41 - HG3 ARG+ 78 4.92 7 0.06 0.20 + *++ +++ # peak 934 # SUP 2.31 Upper HN HIS 69 - HZ PHE 70 5.50 20 0.34 0.54 +++++++++++++*++++++ # peak 1234 # SUP 4.19 Upper HB3 LEU 45 - HN GLY 48 3.43 14 0.21 0.46 ++ ++++++ + ++++ * # peak 1478 # SUP 3.80 HN GLY 48 - HB3 LEU 50 # SUP 1.91 Upper HB3 SER 63 - QG2 THR 64 3.71 6 0.05 0.32 + +* + ++ # peak 19 # SUP 0.35 QG2 THR 64 - HA LYS+ 67 # SUP 0.28 QG2 THR 64 - HA THR 68 # SUP 0.43 Upper HA GLU- 40 - HG3 ARG+ 78 3.77 9 0.17 0.48 ++* + + ++ + + # peak 277 # SUP 4.36 Upper HA LEU 50 - QD2 LEU 50 3.78 8 0.10 0.30 ++ + + +* ++ # peak 319 # SUP 5.98 Upper QD1 LEU 54 - HB3 LEU 66 3.83 10 0.10 0.29 ++ * + +++++ + # peak 522 # SUP 4.66 Upper QD2 LEU 54 - HB3 LEU 66 4.02 11 0.12 0.42 ++ +++* + ++ + + # peak 523 # SUP 5.43 Upper HB3 SER 72 - HB3 LYS+ 73 3.64 19 0.37 0.55 ++++ +++++++++++*+++ # peak 638 # SUP 3.50 HA SER 72 - HB3 LYS+ 73 # SUP 3.41 Upper HD3 PRO 46 - HG LEU 50 5.50 15 0.31 1.06 ++++ + +* ++++++++ # peak 955 # SUP 1.73 Upper HD2 PRO 46 - HG LEU 50 4.91 7 0.08 0.31 + + +* ++ + # peak 956 # SUP 1.73 Upper HA ARG+ 52 - HG2 ARG+ 78 5.50 6 0.11 0.59 + ++ + + * # peak 1210 # SUP 1.12 HA ARG+ 52 - QB ALA 55 # SUP 0.65 Upper HA LEU 54 - HB3 LEU 66 3.78 12 0.19 0.51 +++ * +++++ + + + # peak 1349 # SUP 6.83 Upper HA LEU 79 - HA LYS+ 80 4.31 20 0.34 0.37 +++++++++++++*++++++ # peak 1405 # SUP 5.20 HA LEU 79 - HA GLN 81 # SUP 1.73 Upper HA PHE 70 - HG3 ARG+ 71 5.39 14 0.17 0.35 + * + +++ ++++ ++++ # peak 1504 # SUP 4.89 HB3 LEU 66 - HA PHE 70 # SUP 1.80 Upper HA PHE 70 - QE PHE 70 4.14 20 0.52 0.68 ++++++*+++++++++++++ # peak 1512 # SUP 4.96 Upper HA GLU- 40 - HD3 ARG+ 78 4.67 13 0.24 0.63 + + + ++++++ + *++ # peak 1540 # SUP 1.78 Upper HA PHE 60 - HB ILE 61 5.50 9 0.10 0.27 + *+ +++ + + + # peak 1577 # SUP 4.24 Upper HG12 ILE 61 - HA ASN 65 5.50 7 0.12 0.52 * + + + +++ # peak 1584 # SUP 1.57 Upper HB2 PHE 41 - HN LEU 50 4.65 7 0.11 0.60 + ++ + + +* # peak 1616 # SUP 3.49 HB3 PHE 41 - HN LEU 50 # SUP 2.94 Upper HN GLU- 40 - HB3 PHE 41 5.18 16 0.22 0.44 +++ + ++ ++++ +*++++ # peak 1618 # SUP 1.86 HN GLU- 40 - HB2 PHE 41 # SUP 2.22 Upper HN ALA 55 - HB3 LEU 66 5.16 16 0.30 0.55 +++++++++ +*+ + +++ # peak 1638 # SUP 4.39 Upper HB3 LEU 66 - HA LYS+ 67 4.84 19 0.64 0.82 ++++++++++++ +++++*+ # peak 1644 # SUP 7.87 Upper HB2 LEU 66 - HA LYS+ 67 3.60 20 0.54 1.10 ++++++++++*+++++++++ # peak 1646 # SUP 7.76 Upper HN GLY 49 - QD1 LEU 50 5.18 7 0.07 0.27 + + ++ + +* # peak 1686 # SUP 4.48 Upper HB2 ASP- 42 - HB3 LEU 45 5.50 7 0.09 0.41 ++ ++ +* + # peak 1704 # SUP 5.52 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 9 0.08 0.20 + ++ ++ + +*+ # peak 1705 # SUP 3.85 Upper HA PHE 41 - HB2 ASP- 42 3.90 20 0.26 0.35 +++++++++++++++++++* # peak 1712 # SUP 3.92 Upper HB3 LYS+ 77 - HD2 ARG+ 78 5.15 17 0.22 0.48 ++ +++++++++ +++*++ # peak 1730 # SUP 1.93 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.42 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 10 0.16 0.78 + + + + ++ * ++ + # peak 1767 # SUP 1.92 HG LEU 50 - HB2 TYR 59 # SUP 1.37 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 9 0.11 0.44 ++ + +* + ++ + # peak 1768 # SUP 1.98 HG LEU 50 - HB3 TYR 59 # SUP 1.27 HB3 ASP- 44 - HG LEU 50 # SUP 0.52 Upper HD2 ARG+ 58 - HB2 TYR 59 3.68 12 0.30 0.83 + ++++++ + *+ ++ # peak 1772 # SUP 6.12 HB2 TYR 59 - HB2 PHE 60 # SUP 4.91 Upper HD2 ARG+ 58 - HB3 TYR 59 3.90 19 0.41 0.73 ++++++++++++++++*+ + # peak 1773 # SUP 6.40 HB3 TYR 59 - HB2 PHE 60 # SUP 6.38 Upper HN PHE 60 - HB3 ASN 65 4.48 20 0.46 0.77 ++++++++++++++++++*+ # peak 1787 # SUP 1.60 Upper HB2 PHE 41 - HB3 ASP- 42 5.50 9 0.11 0.31 + ++++* +++ # peak 1836 # SUP 3.20 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.76 Upper QD2 LEU 45 - HA2 GLY 49 5.16 6 0.08 0.51 + * +++ + # peak 1897 # SUP 1.89 Upper QD2 LEU 45 - QE TYR 59 5.18 8 0.14 0.56 + + ++* + + + # peak 1905 # SUP 2.00 Upper QD2 LEU 45 - QD TYR 59 5.50 14 0.19 0.50 ++++++ +* +++++ + # peak 1906 # SUP 3.65 Upper HE1 HIS 69 - HG2 ARG+ 78 4.17 6 0.09 0.38 * + +++ + # peak 44 # SUP 0.47 HE1 HIS 69 - HB2 LEU 79 # SUP 1.68 Upper HD2 ARG+ 58 - QD TYR 59 3.85 8 0.11 0.46 + + ++ * + + + # peak 88 # SUP 6.71 QD TYR 59 - HB2 PHE 60 # SUP 5.03 Upper QD PHE 60 - QD1 LEU 66 4.14 13 0.22 0.68 *+ ++ +++++ ++ ++ # peak 113 # SUP 3.92 Upper HA CYS 53 - QD PHE 70 5.27 7 0.11 0.63 + +* + + + + # peak 133 # SUP 0.51 Upper HG LEU 66 - QD PHE 70 4.68 18 0.58 0.97 ++++++ +++ ++++++++* # peak 139 # SUP 2.88 Upper QD PHE 70 - QD2 LEU 79 5.07 10 0.10 0.28 ++ + + +++ + *+ # peak 140 # SUP 0.75 Upper HN LEU 66 - QE PHE 70 4.45 20 0.42 0.91 ++++++++++*+++++++++ # peak 166 # SUP 3.85 Upper HA LYS+ 67 - QE PHE 70 3.56 7 0.10 0.41 ++ + + * + + # peak 170 # SUP 6.48 Upper HB3 CYS 53 - HZ PHE 70 4.87 7 0.09 0.41 + + + + * ++ # peak 180 # SUP 0.47 HB2 PHE 60 - HZ PHE 70 # SUP 0.75 Upper QD1 LEU 45 - QE TYR 59 4.44 8 0.11 0.51 + + ++* + ++ # peak 228 # SUP 2.00 Angle PSI PRO 46 122.00 150.00 9 4.47 8.56 + + +++* +++ Angle PSI HIS 51 112.00 150.00 12 6.88 17.76 ++ ++ ++ +*+ +++ Angle PSI ARG+ 52 129.00 163.00 6 3.86 11.63 + + + *+ + Angle PSI ARG+ 58 142.00 170.00 17 12.84 23.89 ++++*++ ++++++++++ Angle PHI TYR 59 206.00 254.00 13 8.03 19.37 +*+++ + + + ++ +++ Angle PSI TYR 59 122.00 168.00 6 3.95 23.72 +* + + + + Angle PHI PHE 60 220.00 256.00 6 2.95 12.18 + * + + + + Angle PSI PHE 60 142.00 176.00 7 3.20 7.71 * + + ++ + + Angle PHI THR 64 280.00 300.00 15 6.16 12.10 ++++++ + + + +++++* Angle PSI THR 64 309.00 329.00 17 11.42 25.17 ++ +++++++ ++++ +++* Angle PHI ASN 65 287.00 307.00 18 7.72 11.81 ++++ +++++++*++ ++++ Angle PSI LEU 66 307.00 327.00 8 5.51 14.12 +* + + + + ++ Angle PSI LYS+ 76 310.00 330.00 10 5.52 9.73 ++ ++ + +++*+ Angle PHI LYS+ 77 285.00 305.00 9 5.27 11.52 ++ ++ + ++ * + Angle PSI ARG+ 78 312.00 332.00 9 4.57 12.10 + + + +* + + ++ Angle PSI LEU 79 310.00 330.00 15 6.84 11.41 +++ +++ ++ +++ *+++ 74 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.46 +/- 0.32 A (0.94..2.06 A) Average heavy atom RMSD to mean : 2.10 +/- 0.27 A (1.61..2.64 A)