Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 56.24 33 53.7 1.29 42 29.9 0.54 19 347.7 63.79 2 57.18 30 59.2 1.30 43 32.5 0.56 17 303.3 61.76 3 58.72 30 59.9 1.42 39 32.4 0.55 17 261.0 59.51 4 59.60 29 57.3 1.27 58 34.2 0.64 16 319.9 63.76 5 59.94 30 58.1 1.50 41 32.1 0.67 24 373.0 39.20 6 60.21 34 58.8 1.40 46 36.2 0.55 19 320.8 62.02 7 60.36 28 61.4 1.87 41 33.4 0.63 20 343.7 54.51 8 60.60 31 56.5 1.63 59 35.6 0.53 15 303.7 57.98 9 61.07 30 59.7 1.88 53 35.2 0.76 19 322.6 56.49 10 61.25 31 56.9 1.40 58 37.1 0.56 20 331.5 63.71 11 61.62 33 60.0 1.30 50 34.9 0.65 19 308.1 61.43 12 61.62 31 56.9 1.58 49 34.0 0.51 18 314.2 69.06 13 61.64 33 60.0 1.34 53 36.1 0.55 22 322.5 65.81 14 61.72 31 61.3 1.54 44 33.3 0.76 20 321.6 36.59 15 62.00 38 61.2 1.34 51 31.2 0.52 16 290.4 79.65 16 62.48 28 61.6 1.37 52 32.6 0.63 22 353.6 66.57 17 62.72 38 62.4 1.62 59 36.1 0.61 18 321.5 37.62 18 62.76 33 57.9 1.88 59 35.8 0.53 20 300.9 62.64 19 62.91 31 57.2 1.56 58 40.4 0.67 20 308.2 59.22 20 63.13 31 56.9 1.45 49 32.7 0.65 19 316.5 79.77 Ave 60.89 32 58.8 1.50 50 34.3 0.60 19 319.2 60.06 +/- 1.81 3 2.1 0.19 7 2.3 0.07 2 23.4 11.23 Min 56.24 28 53.7 1.27 39 29.9 0.51 15 261.0 36.59 Max 63.13 38 62.4 1.88 59 40.4 0.76 24 373.0 79.77 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 60 - HB ILE 61 4.32 9 0.63 1.87 + ++ *++ +++ # peak 325 # SUP 5.56 HG3 PRO 46 - HN PHE 60 # SUP 0.99 Upper HN ASN 65 - HD22 ASN 65 4.16 9 0.53 1.03 ++ + +*+ + ++ # peak 417 # SUP 7.04 Upper HA TYR 59 - HN ILE 61 3.97 18 0.95 1.62 ++++++++++++++ +*++ # peak 455 # SUP 7.10 Upper HB3 TYR 59 - HN ILE 61 4.49 12 0.66 1.13 +++* + + ++ + +++ # peak 461 # SUP 5.11 HN ILE 61 - HB2 HIS 69 # SUP 0.69 Upper HG3 ARG+ 78 - HN LYS+ 80 3.85 12 0.68 1.11 ++ ++++ *++ + + + # peak 551 # SUP 3.41 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.40 Upper HG2 LYS+ 77 - HN LEU 79 3.68 20 0.81 1.04 +++++++++*++++++++++ # peak 578 # SUP 2.74 Upper HN LEU 79 - HG LEU 79 3.73 6 0.27 0.70 *+ ++ + + # peak 585 # SUP 8.35 Upper HN LEU 50 - HE ARG+ 52 5.11 6 0.37 1.07 ++ + + +* # peak 604 # SUP 0.54 HN LEU 50 - HD22 ASN 65 # SUP 0.02 Upper HN HIS 69 - HN SER 72 5.50 7 0.44 0.85 + + + +*+ + # peak 632 # SUP 2.30 HN SER 72 - HN LYS+ 80 # SUP 0.02 Upper HB3 CYS 53 - HN ARG+ 58 4.80 10 0.54 0.84 + ++ + ++*+++ # peak 661 # SUP 1.22 HN ARG+ 58 - HB2 PHE 60 # SUP 2.73 Upper HN GLY 48 - HA1 GLY 49 4.32 11 0.48 1.04 ++++ + + ++ + * + # peak 694 # SUP 5.30 HN GLY 48 - HA ILE 61 # SUP 1.40 Upper HN GLY 47 - HA1 GLY 49 5.15 12 0.79 1.88 +++ + + ++++ *++ # peak 707 # SUP 2.54 HN GLY 47 - HA ILE 61 # SUP 1.27 Upper HN ARG+ 52 - HB2 LEU 79 4.21 16 0.83 1.28 + ++++ ++++++ ++++* # peak 739 # SUP 6.10 HN ARG+ 52 - HG2 ARG+ 78 # SUP 3.78 Upper HN TYR 59 - HB2 PHE 60 4.71 19 0.80 1.18 ++ +++++++++++++*+++ # peak 821 # SUP 5.73 Upper HA TYR 59 - HN ASP- 62 5.00 12 0.63 0.93 + +++ +*++ + + ++ # peak 887 # SUP 5.96 Upper HN HIS 69 - HZ PHE 70 4.87 9 0.57 1.14 + ++ ++ + ++ * # peak 1234 # SUP 4.89 Upper HB3 SER 72 - HB3 LYS+ 73 3.11 11 0.56 0.80 + ++ ++ ++++ + * # peak 638 # SUP 2.84 HA SER 72 - HB3 LYS+ 73 # SUP 3.77 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.30 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.54 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 Upper HG LEU 54 - HB3 LEU 66 3.28 7 0.43 1.07 + * + +++ + # peak 1110 # SUP 5.38 Upper HB2 ARG+ 52 - HB2 LEU 79 3.18 17 0.94 1.37 ++++++++++++ ++* ++ # peak 1201 # SUP 5.77 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 4.64 Upper HG LEU 45 - QD2 LEU 50 3.79 6 0.40 0.78 ++ + + *+ # peak 1260 # SUP 2.85 QD2 LEU 50 - HG13 ILE 61 # SUP 1.36 Upper HB3 LEU 66 - HB3 PHE 70 4.60 9 0.57 0.91 + +* + ++++ + # peak 1507 # SUP 2.75 HB3 LYS+ 67 - HB3 PHE 70 # SUP 1.97 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.78 Upper HA GLU- 40 - HD3 ARG+ 78 3.99 7 0.37 0.87 + + + +++* # peak 1540 # SUP 1.71 Upper HA PHE 60 - HB ILE 61 4.77 10 0.46 0.76 ++ + + * ++ + ++ # peak 1577 # SUP 4.20 HA TYR 59 - HB ILE 61 # SUP 4.65 Upper HA TYR 59 - HG13 ILE 61 5.21 20 1.31 1.63 +++++++*++++++++++++ # peak 1588 # SUP 4.11 Upper HN GLU- 40 - HB2 PHE 41 4.43 10 0.60 1.35 + + ++*+++ + + # peak 1618 # SUP 1.66 HN GLU- 40 - HB3 PHE 41 # SUP 2.24 Upper HN ALA 55 - HB3 LEU 66 4.42 9 0.59 1.25 ++ +++ ++ * + # peak 1638 # SUP 4.40 Upper HB2 LEU 45 - HD3 ARG+ 78 4.54 6 0.32 1.08 +++ * ++ # peak 1735 # SUP 0.77 HD3 ARG+ 78 - HG LEU 82 # SUP 1.60 Upper HD2 ARG+ 58 - HB2 TYR 59 3.15 15 0.82 1.25 +++ + +++++* + ++++ # peak 1772 # SUP 6.23 HB2 TYR 59 - HB2 PHE 60 # SUP 5.53 Upper HD2 ARG+ 58 - HB3 TYR 59 3.33 18 0.91 1.51 ++++++++*+++ +++ +++ # peak 1773 # SUP 6.64 HB3 TYR 59 - HB2 PHE 60 # SUP 8.41 HB2 CYS 53 - HB3 TYR 59 # SUP 0.99 Upper HA LEU 45 - HB2 TYR 59 4.96 14 0.85 1.88 ++ ++*++++ +++++ # peak 1779 # SUP 1.95 Upper HN PHE 60 - HB3 ASN 65 3.83 6 0.54 0.96 + * + + + + # peak 1787 # SUP 3.06 Upper QE PHE 60 - HB3 HIS 69 5.18 7 0.55 0.80 + + ++* ++ # peak 1942 # SUP 1.50 Upper HD3 ARG+ 78 - HG LEU 79 4.08 6 0.47 1.12 * + + + + + # peak 1951 # SUP 4.21 HD3 ARG+ 58 - HG LEU 79 # SUP 0.02 Upper HA1 GLY 47 - HA1 GLY 49 4.08 8 0.64 1.57 + + +++ + * + # peak 2077 # SUP 2.14 HA1 GLY 47 - HA ILE 61 # SUP 1.67 Upper HA2 GLY 48 - HN LEU 50 4.86 10 0.48 1.27 + + + * +++ ++ + # peak 2085 # SUP 3.57 HD2 PRO 43 - HN LEU 50 # SUP 0.81 Upper HA LYS+ 73 - HN ARG+ 78 4.31 9 0.56 0.87 + + ++ + *++ + # peak 2185 # SUP 1.50 QD PHE 70 - HA LYS+ 73 # SUP 0.02 HN HIS 69 - HA LYS+ 73 # SUP 0.23 Upper QD TYR 59 - HG2 ARG+ 78 4.95 9 0.55 0.98 + + + ++ * + + + # peak 91 # SUP 1.64 QD TYR 59 - HB2 LEU 79 # SUP 1.42 Upper HG LEU 66 - QD PHE 70 4.97 18 0.78 1.56 ++++ ++++ ++++++++*+ # peak 139 # SUP 2.67 Upper HN LEU 66 - QE PHE 70 4.73 7 0.48 1.17 ++ + * ++ + # peak 166 # SUP 3.75 Upper HB2 PHE 60 - QE PHE 70 4.23 20 1.06 1.39 +++++++++++*++++++++ # peak 171 # SUP 1.34 HB3 PHE 60 - QE PHE 70 # SUP 0.75 Angle PHI PHE 41 238.00 286.00 13 9.65 33.32 ++++ ++*++ + + ++ Angle PSI PHE 41 114.00 136.00 14 9.33 25.72 + ++++++ ++++* ++ Angle PSI PRO 46 122.00 150.00 8 5.21 24.90 +++* ++ + + Angle PSI HIS 51 112.00 150.00 6 3.74 24.45 *+ + + + + Angle PSI ARG+ 52 129.00 163.00 19 15.78 21.51 +++++*+++++++++++++ Angle PHI LEU 54 289.00 309.00 7 3.43 9.45 + + + * ++ + Angle PHI ARG+ 58 210.00 254.00 17 8.06 14.49 *++ ++++++++++ ++++ Angle PSI ARG+ 58 142.00 170.00 20 24.69 34.71 ++++++*+++++++++++++ Angle PHI TYR 59 206.00 254.00 14 6.17 12.46 ++ ++ + + ++++ *+++ Angle PHI PHE 60 220.00 256.00 15 8.94 18.74 * ++++ +++++ +++++ Angle PSI PHE 60 142.00 176.00 20 60.06 79.77 +++++++++++++++++++* Angle PHI LEU 66 285.00 305.00 18 9.53 15.45 +++ ++++++++*++++++ Angle PHI THR 68 284.00 304.00 10 4.90 11.82 * + ++ ++ + +++ Angle PSI THR 68 309.00 329.00 19 14.28 23.06 + ++++++++++++++*+++ Angle PHI PHE 70 266.00 302.00 13 7.57 17.04 + +++ ++ ++++ *++ Angle PSI PHE 70 329.00 5.00 14 7.68 14.97 +++ * + ++++++ ++ + Angle PSI LYS+ 73 314.00 334.00 8 4.19 14.42 ++ + + + +*+ Angle PHI ASP- 74 285.00 305.00 15 10.28 23.13 + *+++++ ++++++++ Angle PHI HIS 75 286.00 306.00 20 18.89 28.84 ++++*+++++++++++++++ Angle PSI HIS 75 304.00 324.00 7 4.14 10.37 +* + + + ++ Angle PHI LYS+ 77 285.00 305.00 9 4.91 16.44 + + + + +*+ ++ Angle PHI ARG+ 78 287.00 307.00 14 7.76 13.11 + + +++ +++++ + *++ Angle PSI LEU 79 310.00 330.00 20 16.89 29.56 +++++++++++*++++++++ 40 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.37 +/- 0.52 A (0.90..2.41 A) Average heavy atom RMSD to mean : 1.86 +/- 0.45 A (1.41..2.73 A)