Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.43 49 18.4 2.18 4 10.4 0.39 8 141.4 36.32 2 22.18 60 21.6 1.84 16 13.4 0.41 12 194.2 44.58 3 22.33 63 21.8 1.77 11 14.0 0.49 12 202.2 44.35 4 22.66 63 23.0 1.92 15 13.1 0.50 12 187.3 43.51 5 22.78 52 21.6 2.05 13 12.2 0.48 13 170.5 32.28 6 22.85 56 21.5 1.83 16 13.9 0.48 11 190.9 44.43 7 23.14 65 23.9 1.88 12 13.1 0.39 12 199.5 44.38 8 23.33 59 23.4 1.93 16 14.5 0.43 11 196.3 45.75 9 23.58 62 22.8 1.93 17 15.2 0.42 13 205.9 41.57 10 23.68 58 23.1 1.84 11 12.6 0.47 11 230.7 43.85 11 23.78 60 23.2 1.90 9 13.4 0.41 15 205.3 41.34 12 23.88 57 24.0 2.10 12 14.1 0.47 10 179.6 28.78 13 24.06 66 25.2 1.79 16 15.1 0.36 14 205.9 39.96 14 24.08 61 23.0 1.87 13 15.4 0.41 17 229.1 44.23 15 24.28 60 23.6 2.00 14 14.4 0.39 11 185.2 39.89 16 24.35 62 23.0 1.92 9 12.8 0.47 16 246.4 36.09 17 24.46 68 24.9 2.08 8 12.5 0.40 9 160.4 34.11 18 24.46 61 23.7 1.85 11 13.2 0.40 10 203.4 39.70 19 24.47 68 24.0 1.83 16 15.2 0.46 11 189.2 43.79 20 24.94 58 22.8 1.82 17 17.9 0.47 15 226.5 44.23 Ave 23.44 60 22.9 1.92 13 13.8 0.43 12 197.5 40.66 +/- 1.19 5 1.4 0.11 3 1.5 0.04 2 24.0 4.66 Min 19.43 49 18.4 1.77 4 10.4 0.36 8 141.4 28.78 Max 24.94 68 25.2 2.18 17 17.9 0.50 17 246.4 45.75 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 HG3 PRO 46 - HN PHE 60 4.75 7 0.11 0.47 *++ + + + + # peak 325 # SUP 1.17 HN PHE 60 - HB ILE 61 # SUP 5.20 Upper HN LYS+ 73 - HB3 LYS+ 77 4.92 12 0.14 0.45 ++ +++ +++ ++ +* # peak 407 # SUP 1.30 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.86 Upper HN HIS 51 - HB3 TYR 59 5.44 7 0.08 0.44 + * ++ + + + # peak 439 # SUP 1.27 HN HIS 51 - HB2 HIS 69 # SUP 0.02 Upper HB3 TYR 59 - HN ILE 61 2.84 20 1.91 2.10 +++++++++++*++++++++ # peak 461 # SUP 4.03 Upper HB2 CYS 53 - HN ALA 57 5.24 15 0.16 0.44 +++++*++++++ +++ # peak 477 # SUP 3.59 Upper HG LEU 79 - HN LYS+ 80 4.87 7 0.12 0.70 + ++ +++ * # peak 550 # SUP 7.81 Upper HG3 ARG+ 78 - HN LYS+ 80 4.23 18 0.43 1.20 ++++++++++*++ +++++ # peak 551 # SUP 3.76 Upper HG2 LYS+ 77 - HN LEU 79 4.04 20 0.49 0.66 +++++++++++++++++++* # peak 578 # SUP 2.96 Upper HN LEU 79 - HG LEU 79 4.09 12 0.19 0.41 ++++ + +*+ ++++ # peak 585 # SUP 8.17 Upper HN LEU 79 - HG3 LYS+ 80 4.19 9 0.11 0.36 + +++ ++ + * + # peak 588 # SUP 6.10 HN LEU 79 - HG2 LYS+ 80 # SUP 5.91 HN LEU 79 - HD2 LYS+ 80 # SUP 5.09 Upper HN GLY 48 - HA1 GLY 49 4.75 8 0.16 0.68 ++++ + ++ * # peak 694 # SUP 3.49 Upper HB2 LEU 45 - HN GLY 48 5.50 7 0.07 0.34 ++++ + + * # peak 698 # SUP 3.12 Upper QD1 LEU 50 - HN ARG+ 52 4.48 19 0.39 0.80 ++++++++++++++++*+ + # peak 737 # SUP 2.44 Upper HN ARG+ 52 - HG2 ARG+ 78 4.62 14 0.26 0.81 + *+ ++++++++++ + # peak 739 # SUP 4.54 HN ARG+ 52 - HB2 LEU 79 # SUP 5.37 Upper HN ARG+ 52 - QD TYR 59 5.49 14 0.14 0.35 ++++ +* ++ +++++ + # peak 748 # SUP 3.69 Upper HN CYS 53 - QE PHE 60 4.74 10 0.09 0.23 +++++ ++ + * + # peak 758 # SUP 2.84 Upper HN CYS 53 - QD1 LEU 66 4.86 10 0.11 0.34 + *+++ + ++ ++ # peak 764 # SUP 1.45 Upper HN ARG+ 78 - HG3 ARG+ 78 4.13 13 0.12 0.27 +++ + *++ ++ ++++ # peak 767 # SUP 7.90 Upper HN TYR 59 - QE PHE 60 5.21 11 0.19 0.44 +++ ++ *+ + +++ # peak 820 # SUP 6.69 Upper HN TYR 59 - HB2 PHE 60 2.98 20 1.74 2.18 *+++++++++++++++++++ # peak 821 # SUP 6.73 Upper HB2 PHE 60 - HN ASP- 62 5.07 17 0.24 0.43 ++++++++++ ++*+ +++ # peak 881 # SUP 6.20 HB3 TYR 59 - HN ASP- 62 # SUP 3.01 Upper HN PHE 41 - HB2 ARG+ 78 4.83 7 0.07 0.27 +++ + + +* # peak 937 # SUP 2.33 Upper HN HIS 69 - HZ PHE 70 5.34 20 0.46 0.62 ++++++++++++++++++*+ # peak 1234 # SUP 4.13 Upper HN GLU- 40 - HN LEU 79 5.36 8 0.12 0.49 + + * +++++ # peak 1292 # SUP 1.61 Upper HB3 LEU 45 - HN GLY 48 5.50 10 0.11 0.29 ++ ++* + +++ + # peak 1478 # SUP 3.98 HN GLY 48 - HB3 LEU 50 # SUP 2.53 HN GLY 48 - HB2 LEU 50 # SUP 2.12 Upper QD2 LEU 54 - HN LEU 66 4.85 16 0.29 0.65 +++++++ +++*+++ ++ # peak 1518 # SUP 1.90 Upper QG2 THR 68 - HA HIS 69 3.83 14 0.15 0.23 +++ ++ *+ ++++ +++ # peak 51 # SUP 3.26 Upper HA GLU- 40 - HG3 ARG+ 78 3.60 12 0.26 0.82 + ++ + + + +++ ++ * # peak 277 # SUP 5.13 Upper HA GLU- 40 - HD3 LYS+ 77 3.53 11 0.12 0.28 +++ + + + + *+ ++ # peak 288 # SUP 1.64 Upper HA LEU 50 - QD2 LEU 50 3.67 19 0.26 0.43 +++++*++++++++++++ + # peak 319 # SUP 4.97 Upper QD1 LEU 54 - HB3 LEU 66 3.65 11 0.26 0.87 ++ +* ++++ +++ # peak 522 # SUP 4.25 Upper HB2 PHE 60 - HB3 ASN 65 2.55 19 0.51 0.74 +++++*++++++++++ +++ # peak 553 # SUP 6.34 Upper HB3 SER 72 - HB3 LYS+ 73 3.47 16 0.20 0.38 ++++++++ ++ *+++++ # peak 638 # SUP 3.69 HA SER 72 - HB3 LYS+ 73 # SUP 3.77 Upper HA GLU- 40 - HD3 LYS+ 80 4.52 15 0.20 0.53 ++++ ++ +++ +++++* # peak 727 # SUP 1.87 Upper HG LEU 45 - HB2 TYR 59 5.47 9 0.11 0.43 + + ++ + ++* + # peak 822 # SUP 0.62 HG LEU 45 - HB2 PHE 60 # SUP 0.34 HG LEU 45 - HD2 ARG+ 52 # SUP 0.25 Upper HD3 PRO 46 - HG LEU 50 5.50 6 0.07 0.44 + + + +* + # peak 955 # SUP 1.69 Upper HG LEU 54 - HB3 LEU 66 3.66 10 0.25 0.83 * + + +++++ ++ # peak 1110 # SUP 5.03 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.55 20 0.63 0.98 +++++++++*++++++++++ # peak 1201 # SUP 4.81 HB2 ARG+ 52 - HB2 LEU 79 # SUP 5.34 Upper HG LEU 45 - QD1 LEU 50 4.06 9 0.10 0.44 + + * +++ +++ # peak 1341 # SUP 3.32 Upper HA LEU 54 - HB3 LEU 66 3.61 14 0.18 0.85 ++ ++++++*+++ ++ # peak 1349 # SUP 6.29 Upper HA PHE 70 - HG3 ARG+ 71 5.14 14 0.28 0.58 ++* +++++ + +++++ # peak 1504 # SUP 4.91 Upper HA PHE 70 - QE PHE 70 3.95 20 0.68 0.79 ++++++++++++++*+++++ # peak 1512 # SUP 5.03 Upper HN HIS 69 - HA PHE 70 5.11 20 0.14 0.19 +++++++++++++++++++* # peak 1514 # SUP 5.29 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 10 0.13 0.56 + +*+ ++ + ++ + # peak 1529 # SUP 4.35 Upper HB2 ARG+ 58 - HZ PHE 60 5.50 9 0.10 0.33 ++ *+ ++ + + + # peak 1530 # SUP 3.18 Upper HA GLU- 40 - HD3 ARG+ 78 4.45 8 0.13 0.58 ++ * +++ + + # peak 1540 # SUP 2.37 Upper HG12 ILE 61 - HA ASP- 62 5.41 9 0.08 0.31 + + ++ *+ +++ # peak 1583 # SUP 4.15 Upper HN GLU- 40 - HB3 PHE 41 4.95 17 0.28 0.61 +++++*+++ + +++ ++++ # peak 1618 # SUP 1.80 HN GLU- 40 - HB2 PHE 41 # SUP 2.25 Upper HN ALA 55 - HB3 LEU 66 4.93 18 0.27 0.51 ++++ ++++*+ ++++++++ # peak 1638 # SUP 4.29 Upper HN GLY 49 - QD1 LEU 50 4.95 6 0.10 0.47 +* ++ + + # peak 1686 # SUP 4.64 Upper HB2 ASP- 42 - QD1 LEU 45 4.68 8 0.09 0.32 ++++ + *+ + # peak 1702 # SUP 5.56 Upper HG3 PRO 46 - HB2 TYR 59 5.09 11 0.12 0.44 +++++ *+ + +++ # peak 1766 # SUP 4.38 Upper HB2 ARG+ 52 - HB3 TYR 59 5.46 19 0.42 0.90 ++++++++++*+ +++++++ # peak 1768 # SUP 3.28 HG LEU 50 - HB3 TYR 59 # SUP 1.00 Upper HB3 TYR 59 - HB2 PHE 60 3.72 20 0.83 1.45 ++++++++++++++++*+++ # peak 1773 # SUP 8.52 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.15 Upper HN PHE 60 - HB3 ASN 65 4.27 20 0.45 0.90 ++++++++++++++++*+++ # peak 1787 # SUP 1.63 Upper HB2 ARG+ 52 - HA PHE 60 5.50 8 0.12 0.57 + + + +*+ + + # peak 1869 # SUP 3.09 Upper HA THR 68 - HA HIS 69 4.60 20 0.22 0.26 +++++++++++++++++++* # peak 1891 # SUP 4.67 Upper QD PHE 60 - QD1 LEU 66 4.21 17 0.32 0.94 ++++++++ +++++* +++ # peak 1908 # SUP 4.16 Upper HA GLU- 40 - HG2 LYS+ 77 4.90 6 0.08 0.26 ++ * ++ + # peak 1931 # SUP 3.86 Upper HD3 ARG+ 58 - HG LEU 79 4.55 18 0.33 0.68 +++++ +*+ ++++++++++ # peak 1951 # SUP 0.68 HD3 ARG+ 78 - HG LEU 79 # SUP 4.21 Upper HA SER 63 - HG LEU 66 4.83 15 0.18 0.36 ++*++++++ +++ + ++ # peak 1967 # SUP 3.00 Upper HA SER 63 - HN LYS+ 67 5.28 16 0.18 0.37 +++ ++++*+++++ +++ # peak 1977 # SUP 2.81 Upper QD2 LEU 45 - QE TYR 59 4.95 9 0.19 0.81 + +++ +*++ + # peak 2003 # SUP 2.00 Upper HG3 ARG+ 71 - HB2 HIS 75 4.08 11 0.12 0.34 +++ +*+ + + ++ + # peak 2027 # SUP 2.63 HG3 ARG+ 71 - HB3 HIS 75 # SUP 2.58 Upper HB THR 68 - HN PHE 70 4.21 20 0.66 0.73 +++*++++++++++++++++ # peak 2036 # SUP 3.58 Upper HA1 GLY 48 - HN LEU 50 5.19 7 0.15 0.56 +*+ + +++ # peak 2088 # SUP 2.72 Upper HA LEU 66 - HA HIS 69 5.19 16 0.16 0.28 +++++++++ * +++ +++ # peak 2178 # SUP 2.17 Upper HA LYS+ 73 - HN ARG+ 78 4.81 18 0.26 0.55 ++++*+++++++ ++++++ # peak 2185 # SUP 1.69 Upper HA LYS+ 73 - HG2 LYS+ 77 4.60 11 0.11 0.28 ++*+ ++++ + + + # peak 2187 # SUP 4.16 Upper HE1 HIS 69 - HB2 LEU 79 4.28 7 0.07 0.33 + + * + ++ + # peak 44 # SUP 2.65 Upper HG2 ARG+ 52 - QD TYR 59 5.09 6 0.10 0.52 + +++* + # peak 92 # SUP 2.96 Upper QD1 LEU 45 - QD TYR 59 4.97 6 0.08 0.31 + ++ +*+ # peak 93 # SUP 2.31 Upper HB2 LEU 45 - QD TYR 59 5.31 8 0.09 0.30 + + * +++ ++ # peak 94 # SUP 0.02 QD2 LEU 54 - QD TYR 59 # SUP 0.02 QD TYR 59 - HG LEU 82 # SUP 0.02 Upper QD PHE 70 - QD2 LEU 79 5.21 10 0.12 0.34 + + * + ++ + +++ # peak 140 # SUP 1.50 Upper HG3 ARG+ 52 - QE TYR 59 5.50 8 0.12 0.41 +*++ + + + + # peak 226 # SUP 3.00 Upper QD1 LEU 45 - QE TYR 59 4.56 7 0.11 0.61 ++ + + ++* # peak 228 # SUP 2.00 QE TYR 59 - QD1 LEU 79 # SUP 0.73 Angle PSI HIS 51 112.00 150.00 12 7.11 15.47 + +++++*+ ++++ Angle PSI ARG+ 52 129.00 163.00 13 5.30 10.07 + +++ + +++ ++*++ Angle PHI LEU 54 289.00 309.00 14 6.00 9.41 + +* ++ +++ ++ +++ + Angle PSI ARG+ 58 142.00 170.00 20 22.01 25.36 +++++++++*++++++++++ Angle PHI PHE 60 220.00 256.00 18 13.84 33.54 ++++++ +++++++++*++ Angle PSI PHE 60 142.00 176.00 20 40.66 45.75 +++++++*++++++++++++ Angle PSI THR 64 309.00 329.00 6 3.91 7.40 *++ ++ + Angle PHI LEU 66 285.00 305.00 10 4.60 7.12 ++ *++ + + ++ + Angle PSI HIS 69 311.00 331.00 20 9.93 12.41 +++++++++*++++++++++ Angle PHI ASP- 74 285.00 305.00 9 4.87 7.90 + +++ * +++ + Angle PHI HIS 75 286.00 306.00 18 10.02 16.94 ++++++* ++++++++ +++ Angle PHI LYS+ 77 285.00 305.00 8 3.93 10.34 + *++ + ++ + Angle PHI ARG+ 78 287.00 307.00 8 3.63 8.43 + *+ + ++++ Angle PSI LEU 79 310.00 330.00 19 10.56 17.63 +++ +++++++++++++++* Angle PHI LYS+ 80 286.00 306.00 6 3.78 13.36 + + ++ + * 76 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.78 +/- 0.18 A (0.52..1.19 A) Average heavy atom RMSD to mean : 1.38 +/- 0.27 A (1.08..2.12 A)