Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.25 47 16.4 1.08 7 12.5 0.33 16 186.0 12.80 2 12.29 44 15.8 1.04 6 12.8 0.28 18 208.9 15.70 3 12.61 42 16.2 1.04 8 11.9 0.24 16 199.3 14.76 4 12.71 40 16.2 1.05 8 10.8 0.30 12 156.7 13.67 5 12.86 46 16.8 1.14 8 13.3 0.25 12 169.8 12.74 6 12.86 43 16.4 1.05 6 12.1 0.33 11 167.0 14.56 7 12.93 50 17.8 1.02 6 11.4 0.30 13 173.3 11.97 8 12.94 44 17.3 1.16 4 12.2 0.27 11 159.6 13.44 9 13.05 46 17.2 1.03 6 11.8 0.28 13 167.4 12.34 10 13.06 41 16.1 1.05 7 13.5 0.34 16 184.3 13.68 11 13.41 46 17.3 1.05 7 13.6 0.27 18 203.3 12.50 12 13.68 41 16.8 1.03 7 13.8 0.31 17 200.5 14.24 13 13.86 45 17.8 1.04 4 13.1 0.36 14 159.7 13.74 14 13.90 50 18.8 1.05 4 11.6 0.34 15 187.8 14.91 15 13.92 45 17.6 1.05 4 13.0 0.33 15 182.0 16.52 16 14.05 55 19.3 1.13 5 12.9 0.36 15 181.4 12.63 17 14.16 42 16.3 1.04 5 12.6 0.55 16 181.5 13.64 18 14.27 46 17.4 1.10 10 13.9 0.43 19 196.7 14.80 19 14.28 51 18.0 1.04 9 14.2 0.25 15 192.0 13.81 20 14.31 56 18.9 1.04 8 12.5 0.45 18 204.8 19.88 Ave 13.37 46 17.2 1.06 6 12.7 0.33 15 183.1 14.12 +/- 0.67 4 1.0 0.04 2 0.9 0.07 2 15.8 1.74 Min 12.25 40 15.8 1.02 4 10.8 0.24 11 156.7 11.97 Max 14.31 56 19.3 1.16 10 14.2 0.55 19 208.9 19.88 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 4.81 16 0.21 0.44 ++++ ++ ++++ ++*+++ # peak 325 # SUP 1.00 HN PHE 60 - HB ILE 61 # SUP 4.60 Upper HN HIS 51 - HB2 PHE 60 5.50 14 0.15 0.29 + +++ ++++ *+++ ++ # peak 441 # SUP 2.95 Upper HN HIS 69 - HB3 PHE 70 5.19 7 0.06 0.16 + * ++ +++ # peak 491 # SUP 5.37 Upper HN HIS 75 - HG2 ARG+ 78 5.41 7 0.11 0.42 ++ + +++ * # peak 530 # SUP 1.65 HN HIS 75 - HG2 LYS+ 77 # SUP 2.35 Upper HG LEU 79 - HN LYS+ 80 4.94 14 0.21 0.52 ++++ + *+++++ + + + # peak 550 # SUP 7.69 Upper HG3 ARG+ 78 - HN LYS+ 80 4.29 16 0.20 0.37 + ++++++++ +* +++ ++ # peak 551 # SUP 3.34 Upper HN LYS+ 67 - QE PHE 70 5.49 14 0.12 0.25 +++ * ++++ ++++ + + # peak 575 # SUP 3.56 Upper HG2 LYS+ 77 - HN LEU 79 4.09 17 0.46 0.82 ++++++ +++*++ +++ ++ # peak 578 # SUP 1.50 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN LEU 79 - HG LEU 79 4.15 6 0.07 0.37 * +++ + + # peak 585 # SUP 8.42 Upper HN GLY 47 - HA1 GLY 49 5.50 6 0.10 0.56 + + * + ++ # peak 707 # SUP 2.27 HN GLY 47 - HA ILE 61 # SUP 1.60 Upper HN ARG+ 52 - HB2 LEU 79 4.69 10 0.16 0.85 + + ++ ++*+ + + # peak 739 # SUP 7.91 Upper HN ARG+ 52 - HB2 PHE 60 5.44 10 0.13 0.37 + ++ +++ + + +* # peak 745 # SUP 3.00 Upper HN CYS 53 - HB2 LEU 79 4.62 15 0.22 0.55 +++++ ++++*+ ++ ++ # peak 755 # SUP 4.29 HN CYS 53 - QB ALA 55 # SUP 1.51 Upper HG LEU 54 - HN ALA 55 5.07 6 0.11 0.40 + + * + ++ # peak 799 # SUP 6.05 Upper HN ALA 55 - HN ALA 57 5.25 8 0.14 0.54 + + + + + *++ # peak 801 # SUP 3.81 Upper HN GLY 49 - QE TYR 59 5.50 11 0.13 0.38 +++* +++ + +++ # peak 873 # SUP 2.99 Upper HN PHE 41 - HG2 LYS+ 77 5.21 17 0.24 0.46 +++ +++++ +++++ ++*+ # peak 938 # SUP 0.99 Upper HB3 LEU 45 - HN GLY 48 3.72 18 0.38 0.69 ++ ++++++*+++ ++++++ # peak 1478 # SUP 4.15 HN GLY 48 - HB3 LEU 50 # SUP 2.65 Upper HN PHE 41 - HB2 ASP- 42 3.25 20 0.99 1.12 +++++++++++++++*++++ # peak 1511 # SUP 3.09 Upper QD2 LEU 54 - HN LEU 66 4.92 10 0.11 0.31 ++ + ++ ++ * + + # peak 1518 # SUP 1.50 Upper HA LEU 54 - HG3 ARG+ 78 3.34 20 0.45 0.60 ++++++++++*+++++++++ # peak 238 # SUP 3.98 Upper HB2 PHE 60 - HB3 ASN 65 2.68 6 0.07 0.21 + * ++ + + # peak 553 # SUP 6.95 Upper HA SER 72 - HB3 LYS+ 73 3.66 20 0.48 0.52 +++++++++++++++++*++ # peak 638 # SUP 3.18 HB3 SER 72 - HB3 LYS+ 73 # SUP 2.97 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 Upper HA GLU- 40 - HB3 GLU- 90 4.34 6 0.08 0.30 + + + * + + # peak 679 # SUP 1.49 Upper HA GLN 89 - HB3 GLU- 90 4.10 20 1.06 1.16 +++++++*++++++++++++ # peak 683 # SUP 1.92 Upper QD2 LEU 54 - HD2 LYS+ 76 3.39 15 0.17 0.32 +++++ +++++ ++++ * # peak 907 # SUP 0.58 HB2 ARG+ 52 - QD2 LEU 54 # SUP 2.50 Upper HG LEU 54 - HB3 LEU 66 3.85 6 0.16 0.68 + + + + *+ # peak 1110 # SUP 5.57 Upper HG LEU 45 - QD2 LEU 50 4.46 15 0.20 0.39 + + ++++++ ++ ++ ++* # peak 1260 # SUP 3.00 Upper HA LEU 54 - HB3 LEU 66 3.81 20 0.67 0.83 +++++++++++++++++*++ # peak 1349 # SUP 5.65 Upper HA PHE 70 - QE PHE 70 4.17 20 0.73 0.81 ++++++++++++++++++*+ # peak 1512 # SUP 5.84 Upper HB3 PHE 41 - QD2 LEU 50 5.39 6 0.07 0.19 + ++ + + * # peak 1611 # SUP 1.79 HB2 PHE 41 - QD2 LEU 50 # SUP 2.16 Upper HB2 ASP- 42 - HB3 LEU 45 5.50 12 0.12 0.23 * ++ + ++ ++++++ # peak 1704 # SUP 5.54 Upper QB ALA 55 - HB3 LEU 66 3.92 20 0.78 1.04 ++++++++++++++++*+++ # peak 1721 # SUP 3.88 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 8 0.11 0.60 ++ + *+ + ++ # peak 1767 # SUP 1.77 HB2 TYR 59 - HB3 LEU 79 # SUP 0.68 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 9 0.11 0.51 ++ + + + + ++* # peak 1768 # SUP 2.41 HG LEU 50 - HB3 TYR 59 # SUP 1.12 Upper HB3 TYR 59 - HB2 PHE 60 3.92 18 0.25 0.58 ++++++++++ +++++*++ # peak 1773 # SUP 4.97 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.10 Upper HA LEU 45 - HB2 TYR 59 5.50 14 0.20 0.82 ++++++++ +++ * ++ # peak 1779 # SUP 2.29 Upper HA PHE 60 - HB3 ASN 65 4.25 20 0.52 0.74 ++++++++++++++++*+++ # peak 1781 # SUP 2.33 HA TYR 59 - HB3 ASN 65 # SUP 2.05 Upper HN PHE 60 - HB3 ASN 65 4.51 20 0.50 0.70 +++++*++++++++++++++ # peak 1787 # SUP 3.24 Upper HN ALA 55 - HB2 CYS 56 5.50 19 0.25 0.31 ++++++++++*+++++ +++ # peak 1826 # SUP 4.20 Upper HB3 PHE 41 - HB3 ASP- 42 5.50 8 0.09 0.25 + + + +* +++ # peak 1836 # SUP 4.06 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.25 HB2 PHE 41 - HB2 PRO 43 # SUP 1.48 HB3 PHE 41 - HB2 PRO 43 # SUP 0.88 Upper HB2 ASP- 42 - HN LEU 45 5.50 6 0.07 0.35 ++ + *+ + # peak 1875 # SUP 6.01 Upper HA HIS 51 - HG LEU 66 4.65 13 0.22 0.63 + ++++++ +*+++ + # peak 1897 # SUP 2.23 Upper QD1 LEU 66 - HN HIS 69 4.79 9 0.17 0.41 +++ ++* +++ # peak 1910 # SUP 6.47 Upper HA ARG+ 58 - HG LEU 79 5.08 11 0.13 0.34 + +++ ++ + * + ++ # peak 1918 # SUP 2.38 Upper HN TYR 59 - HG LEU 79 5.40 14 0.21 0.48 ++++++ ++ +++ * ++ # peak 1920 # SUP 4.16 HE1 HIS 75 - HG LEU 79 # SUP 1.74 Upper QD2 LEU 45 - HA2 GLY 49 5.19 9 0.09 0.30 ++ + ++ ++ *+ # peak 1998 # SUP 2.75 Upper HN ALA 55 - HB3 CYS 56 3.93 20 0.47 0.56 ++++++++++*+++++++++ # peak 2010 # SUP 4.20 Upper HD3 ARG+ 52 - QD2 LEU 54 4.92 10 0.19 0.68 + + +++ *+ ++ + # peak 2127 # SUP 1.80 HB2 LEU 45 - HD3 ARG+ 52 # SUP 0.48 Upper HA LYS+ 73 - HN LYS+ 77 4.58 15 0.21 0.41 +++*++++++++++ + # peak 2183 # SUP 4.33 Upper HB2 SER 72 - HE1 HIS 75 5.50 9 0.09 0.23 + +++ * ++ + + # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HD2 ARG+ 58 - QD TYR 59 3.88 15 0.25 0.50 ++ ++++ ++ +*+ ++ ++ # peak 88 # SUP 5.64 QD TYR 59 - HB2 PHE 60 # SUP 4.38 Upper QD TYR 59 - HB2 LEU 79 4.69 17 0.28 0.54 +++++++++*+ +++ +++ # peak 91 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 4.19 20 0.33 0.38 +++++*++++++++++++++ # peak 109 # SUP 4.92 QD PHE 60 - HB2 HIS 69 # SUP 0.75 Upper QE PHE 60 - HN LEU 66 4.57 11 0.34 0.79 ++++++ +*+++ # peak 148 # SUP 2.96 Upper HN LEU 66 - QE PHE 70 4.48 10 0.12 0.27 +++ + ++*+ + + # peak 166 # SUP 3.42 Upper QD1 LEU 66 - HZ PHE 70 4.96 9 0.17 0.63 +++ +++ +*+ # peak 182 # SUP 3.91 Upper HA2 GLY 49 - QE TYR 59 4.78 6 0.08 0.49 + * + + ++ # peak 220 # SUP 3.65 Angle PHI PHE 41 238.00 286.00 20 11.39 14.56 +++++*++++++++++++++ Angle PSI PHE 41 114.00 136.00 20 9.35 12.10 +++++++*++++++++++++ Angle PHI ASP- 42 231.00 279.00 20 11.61 15.70 +*++++++++++++++++++ Angle PSI CYS 53 118.00 150.00 6 3.34 9.13 ++ +++ * Angle PHI ALA 55 283.00 303.00 20 11.51 16.52 ++++++++++++++*+++++ Angle PHI TYR 59 206.00 254.00 14 7.22 19.88 +++ ++ +++ ++ ++ +* Angle PHI THR 64 280.00 300.00 8 5.34 11.17 ++ + + *++ + Angle PSI THR 64 309.00 329.00 14 6.14 12.36 +++++ + +++ + *+++ Angle PSI ASN 65 309.00 335.00 19 7.45 11.55 ++++++++++++ +++*+++ Angle PHI LEU 66 285.00 305.00 9 6.80 14.80 +++ +++ *++ Angle PSI LEU 66 307.00 327.00 8 3.12 7.86 +++ ++ +*+ Angle PSI HIS 69 311.00 331.00 20 10.49 11.64 +++++++++++++++*++++ Angle PHI PHE 70 266.00 302.00 20 9.65 11.45 +*++++++++++++++++++ Angle PSI PHE 70 329.00 5.00 20 10.13 13.77 +++++++++++++*++++++ Angle PSI LYS+ 77 308.00 328.00 6 4.11 9.15 + + * + + + Angle PSI GLN 89 305.00 355.00 19 8.07 10.39 ++*+ +++++++++++++++ Angle PHI GLU- 90 283.00 303.00 16 6.35 9.25 +*+ ++ +++++++ ++++ 58 violated distance constraints. 17 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.56 +/- 0.14 A (0.32..0.86 A) Average heavy atom RMSD to mean : 1.12 +/- 0.17 A (0.93..1.66 A)