Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.87 37 11.9 1.02 4 6.2 0.41 5 86.4 16.72 2 6.93 39 12.9 1.05 2 6.2 0.23 4 102.8 16.05 3 7.12 37 12.4 1.08 1 7.2 0.20 5 94.0 17.41 4 7.18 41 12.3 1.12 3 6.4 0.43 8 93.7 14.34 5 7.59 35 10.7 1.10 8 8.2 0.28 7 115.1 15.89 6 7.59 30 10.1 1.02 7 8.4 0.33 6 120.2 16.88 7 7.73 35 10.7 1.07 7 8.1 0.42 6 109.1 16.06 8 7.81 36 11.0 1.06 6 8.6 0.33 7 128.7 16.76 9 7.82 44 12.6 1.09 4 8.1 0.41 6 106.2 19.34 10 7.91 33 11.9 1.11 6 8.0 0.45 7 105.9 16.90 11 8.21 42 12.9 1.05 2 8.5 0.45 7 119.4 17.62 12 8.22 29 10.2 1.04 6 8.5 0.41 8 139.2 16.43 13 8.23 42 12.6 1.06 8 8.5 0.31 6 113.4 16.13 14 8.23 31 10.9 1.06 8 8.8 0.42 5 118.0 15.55 15 8.24 37 12.0 1.12 9 9.1 0.40 7 111.4 15.57 16 8.25 45 14.0 1.10 5 8.5 0.29 7 87.4 15.45 17 8.26 36 12.2 1.02 3 7.1 0.44 8 132.6 18.01 18 8.26 28 10.6 1.10 4 8.0 0.44 8 136.6 22.41 19 8.28 37 11.1 1.12 7 7.8 0.43 7 135.1 21.32 20 8.28 26 9.6 1.17 8 8.4 0.38 6 116.9 18.85 Ave 7.85 36 11.6 1.08 5 7.9 0.37 7 113.6 17.18 +/- 0.48 5 1.1 0.04 2 0.9 0.07 1 15.5 1.94 Min 6.87 26 9.6 1.02 1 6.2 0.20 4 86.4 14.34 Max 8.28 45 14.0 1.17 9 9.1 0.45 8 139.2 22.41 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 QG2 THR 68 - HN PHE 70 4.43 8 0.10 0.29 + + +++ + *+ # peak 242 # SUP 2.49 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN ASN 65 - HD22 ASN 65 4.62 7 0.05 0.16 ++++ + * + # peak 417 # SUP 5.44 Upper HN ASN 65 - QG2 THR 68 4.58 8 0.08 0.27 *+++ ++ + + # peak 421 # SUP 2.52 Upper HN ASP- 62 - HN ASN 65 5.18 7 0.15 0.54 + + + +*++ # peak 422 # SUP 2.95 Upper HB3 TYR 59 - HN ILE 61 4.98 20 0.40 0.73 +++++++++++++++*++++ # peak 461 # SUP 4.19 Upper QD1 LEU 66 - HN HIS 69 3.31 20 0.77 1.17 +++++++++++++++++++* # peak 494 # SUP 3.67 Upper HN HIS 75 - HB3 LYS+ 76 4.00 20 0.22 0.38 ++++++++*+++++++++++ # peak 519 # SUP 4.78 HN HIS 75 - HB3 LYS+ 77 # SUP 4.58 Upper HG3 ARG+ 78 - HN LEU 79 4.63 14 0.19 0.37 +* +++ ++++ ++++ + # peak 582 # SUP 5.51 Upper HN LEU 79 - HG LEU 79 4.14 10 0.09 0.26 + + + + ++ +*++ # peak 585 # SUP 7.82 Upper HN LEU 79 - QD1 LEU 79 3.02 7 0.08 0.27 +* + + ++ + # peak 586 # SUP 7.32 Upper HN LEU 50 - HB3 ARG+ 52 5.48 11 0.11 0.43 + + +++ ++++*+ # peak 602 # SUP 0.57 Upper HB3 ASP- 62 - HN SER 63 3.94 7 0.11 0.46 + + + ++*+ # peak 679 # SUP 3.20 Upper QG2 ILE 61 - HN LEU 66 4.38 13 0.15 0.31 +++++++*+++ ++ # peak 713 # SUP 2.24 Upper HN LEU 66 - HA LYS+ 67 4.45 20 0.47 0.60 ++++++++++*+++++++++ # peak 716 # SUP 6.45 Upper HN ARG+ 52 - HG LEU 66 4.53 6 0.06 0.28 +*++ ++ # peak 737 # SUP 2.00 Upper HN ARG+ 52 - HA TYR 59 5.17 18 0.41 0.85 +++*+++++++++++++ + # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.61 17 0.25 0.38 +++++ ++++*++++++ + # peak 755 # SUP 1.39 HN CYS 53 - HG2 ARG+ 78 # SUP 1.46 Upper HN CYS 53 - QD PHE 60 4.97 6 0.06 0.29 ++* + + + # peak 763 # SUP 0.75 Upper HE ARG+ 58 - HB2 PHE 60 4.81 13 0.18 0.47 ++++ + ++* + + + ++ # peak 1172 # SUP 0.70 Upper HE ARG+ 58 - HN ASP- 62 5.37 14 0.18 0.42 ++ ++ +*++ + +++++ # peak 1334 # SUP 1.39 Upper HA LYS+ 73 - HD3 LYS+ 73 4.51 6 0.07 0.21 + * + ++ + # peak 188 # SUP 4.56 Upper HB2 PHE 60 - HB3 ASN 65 2.61 8 0.11 0.44 ++ + + + + +* # peak 553 # SUP 6.56 Upper HB3 SER 72 - HB3 LYS+ 73 3.56 20 0.26 0.39 *+++++++++++++++++++ # peak 638 # SUP 2.45 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.95 HA SER 72 - HB3 LYS+ 73 # SUP 3.27 Upper HA LEU 66 - HB3 LYS+ 67 5.07 20 0.39 0.46 +++++++++++++++++++* # peak 944 # SUP 5.68 Upper QD2 LEU 66 - HB3 LYS+ 67 5.09 8 0.14 0.50 ++++ + * ++ # peak 1167 # SUP 5.20 Upper HA ARG+ 52 - HG2 ARG+ 78 5.50 8 0.11 0.27 ++ ++ ++ + * # peak 1210 # SUP 1.07 HA ARG+ 52 - QB ALA 55 # SUP 0.68 Upper HG LEU 45 - HB3 LEU 50 3.66 12 0.14 0.30 ++++ +++* ++ ++ # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.23 20 0.41 0.43 +++*++++++++++++++++ # peak 1405 # SUP 5.41 HA LEU 79 - HA GLN 81 # SUP 2.10 Upper HA SER 72 - HB3 SER 72 2.75 7 0.08 0.28 + + + ++ * + # peak 1431 # SUP 1.91 Upper HB3 LYS+ 67 - HB3 PHE 70 5.27 16 0.14 0.24 +*++++++++ ++++ + + # peak 1507 # SUP 2.00 Upper HA PHE 70 - QE PHE 70 4.06 20 0.25 0.32 +++++++++++*++++++++ # peak 1512 # SUP 4.70 Upper HG12 ILE 61 - HA ASP- 62 5.50 11 0.15 0.51 ++++ + ++*+ ++ # peak 1583 # SUP 3.91 Upper HN GLU- 40 - HB3 PHE 41 5.08 7 0.09 0.21 + ++ + + * + # peak 1618 # SUP 1.89 HN GLU- 40 - HB2 PHE 41 # SUP 2.24 Upper QD1 LEU 66 - HA LYS+ 67 5.29 7 0.17 0.57 ++++ + + * # peak 1648 # SUP 5.50 Upper HA PHE 41 - HB2 ASP- 42 5.50 13 0.12 0.20 + + +++++++*++ + # peak 1712 # SUP 4.09 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.87 10 0.10 0.27 +*+ + ++ ++++ # peak 1731 # SUP 3.56 Upper HD2 ARG+ 58 - HB3 TYR 59 3.82 8 0.15 0.49 *+ +++ ++ + # peak 1773 # SUP 5.60 HB3 TYR 59 - HB3 ASP- 62 # SUP 2.06 HB3 TYR 59 - HB2 PHE 60 # SUP 6.62 Upper HA LEU 45 - HB2 TYR 59 5.50 7 0.06 0.20 ++ + + *++ # peak 1779 # SUP 1.75 Upper HB2 PHE 41 - HB3 ASP- 42 3.33 20 1.07 1.12 +++*++++++++++++++++ # peak 1836 # SUP 3.20 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.79 Upper QD1 LEU 45 - QD TYR 59 5.05 7 0.07 0.20 +++ + *+ + # peak 93 # SUP 2.93 Upper QE PHE 60 - HN LEU 66 4.75 11 0.19 0.51 ++*+ ++++ ++ + # peak 148 # SUP 3.27 Upper HN LEU 66 - QE PHE 70 4.65 13 0.20 0.86 + ++ +++ +++ *+++ # peak 166 # SUP 2.98 Upper HA LYS+ 67 - QE PHE 70 3.72 12 0.14 0.31 +++++ + +*+ + + + # peak 170 # SUP 5.78 Upper QD TYR 59 - HZ PHE 70 5.38 8 0.08 0.22 +*++ + + + + # peak 175 # SUP 1.03 Upper HB2 CYS 53 - HZ PHE 70 4.90 7 0.12 0.35 ++++ * + + # peak 179 # SUP 0.69 HB3 HIS 69 - HZ PHE 70 # SUP 2.73 HB2 PHE 60 - HZ PHE 70 # SUP 1.21 Upper QD1 LEU 45 - QE TYR 59 4.63 6 0.07 0.27 ++ *++ + # peak 228 # SUP 0.75 Angle PSI PHE 41 114.00 136.00 20 16.00 18.01 ++++++++++++++++*+++ Angle PHI ASP- 42 231.00 279.00 20 9.36 11.70 +++++*++++++++++++++ Angle PHI TYR 59 206.00 254.00 8 4.60 9.25 + + +*+ + ++ Angle PSI PHE 60 142.00 176.00 20 13.70 22.41 +++++++++++++++++*++ Angle PHI THR 64 280.00 300.00 11 6.29 16.90 ++++ * ++ + +++ Angle PSI THR 64 309.00 329.00 6 4.80 16.29 * + ++++ Angle PHI LEU 66 285.00 305.00 6 2.92 10.14 + + +*++ Angle PSI LEU 66 307.00 327.00 11 6.94 13.61 ++*+ + ++ + +++ Angle PHI LYS+ 67 285.00 305.00 8 4.33 9.78 ++ ++ + +*+ 46 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.96 +/- 0.19 A (0.61..1.32 A) Average heavy atom RMSD to mean : 1.50 +/- 0.17 A (1.23..1.88 A)