Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.56 39 15.7 1.25 9 10.8 0.33 12 162.0 16.05 2 14.43 42 17.0 1.23 8 11.9 0.44 10 163.6 26.51 3 14.48 43 16.1 1.08 14 13.6 0.37 14 198.4 21.98 4 14.65 52 18.3 1.11 6 10.4 0.33 14 201.7 27.32 5 14.73 54 17.9 1.16 15 15.1 0.35 13 171.0 24.07 6 14.83 43 17.3 1.14 14 13.9 0.39 11 165.5 27.27 7 14.92 45 17.8 1.01 9 11.8 0.39 12 183.8 30.54 8 14.97 46 16.7 1.24 15 13.8 0.46 10 164.1 27.99 9 15.00 38 16.2 1.44 14 12.6 0.37 9 140.2 17.12 10 15.30 37 15.7 1.69 6 10.3 0.35 12 137.5 26.59 11 15.37 48 17.0 1.26 10 12.8 0.44 13 181.8 33.90 12 15.44 49 17.9 1.19 16 14.6 0.40 13 176.4 21.42 13 15.61 51 18.3 1.26 10 11.6 0.43 13 180.2 21.32 14 15.69 45 17.2 1.13 12 11.8 0.37 13 198.5 28.42 15 15.94 51 19.1 1.24 15 13.0 0.36 13 177.5 29.86 16 16.09 40 17.9 1.21 12 12.0 0.44 14 189.4 17.23 17 16.33 35 15.5 2.04 9 9.9 0.26 9 137.4 27.31 18 16.45 49 18.5 1.71 6 12.5 0.38 12 158.7 24.88 19 16.92 41 16.2 2.05 10 11.7 0.32 9 135.6 29.46 20 17.03 43 17.4 1.78 9 11.9 0.32 11 169.4 27.16 Ave 15.34 45 17.2 1.36 11 12.3 0.38 12 169.6 25.32 +/- 0.99 5 1.0 0.31 3 1.4 0.05 2 20.0 4.67 Min 12.56 35 15.5 1.01 6 9.9 0.26 9 135.6 16.05 Max 17.03 54 19.1 2.05 16 15.1 0.46 14 201.7 33.90 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 HN PHE 70 - HG3 ARG+ 71 5.03 11 0.11 0.23 ++++ ++ + +* + + # peak 247 # SUP 3.95 HB3 LEU 66 - HN PHE 70 # SUP 2.57 Upper HN PHE 60 - HB ILE 61 4.98 9 0.17 0.77 ++ + + +++ *+ # peak 325 # SUP 5.25 HG3 PRO 46 - HN PHE 60 # SUP 1.18 Upper HG3 ARG+ 71 - HN LYS+ 73 5.16 7 0.13 0.54 +++ ++ *+ # peak 407 # SUP 2.05 Upper HN ASN 65 - HD22 ASN 65 4.80 12 0.13 0.29 +++*+ ++ + + +++ # peak 417 # SUP 5.12 Upper HB3 TYR 59 - HN ILE 61 5.17 16 0.27 0.71 ++ + ++++*++++++++ # peak 461 # SUP 4.26 HN ILE 61 - HB2 HIS 69 # SUP 0.52 Upper QD2 LEU 54 - HN ALA 57 5.38 13 0.33 0.69 +++++++++ ++ +* # peak 476 # SUP 0.99 Upper HB2 CYS 53 - HN ALA 57 5.50 9 0.11 0.30 + + + +++*+ + # peak 477 # SUP 2.11 Upper HG3 ARG+ 78 - HN LYS+ 80 4.44 17 0.61 0.81 +++*+ +++++ +++++ ++ # peak 551 # SUP 3.15 Upper HN SER 72 - HA HIS 75 5.50 6 0.07 0.38 * + ++ ++ # peak 634 # SUP 2.39 Upper HB2 CYS 56 - HN ARG+ 58 5.13 10 0.21 1.06 + + ++++ *+++ # peak 656 # SUP 4.14 HN ARG+ 58 - HB2 PHE 60 # SUP 3.09 Upper HB3 CYS 53 - HN ARG+ 58 5.50 19 0.40 0.79 +++++++++++*+++++++ # peak 661 # SUP 1.16 HN ARG+ 58 - HB2 PHE 60 # SUP 3.09 Upper HN ARG+ 52 - HA PHE 60 5.36 15 0.34 0.89 + +++++ + +++*++++ # peak 746 # SUP 2.00 HN ARG+ 52 - HA TYR 59 # SUP 0.54 Upper HN CYS 53 - HB2 LEU 79 4.79 6 0.10 0.48 + + +* ++ # peak 755 # SUP 1.49 HN CYS 53 - QB ALA 55 # SUP 1.41 Upper HG3 ARG+ 52 - HN CYS 53 5.40 7 0.08 0.42 + + + +++* # peak 762 # SUP 4.92 Upper HN CYS 53 - QD PHE 60 5.16 15 0.34 0.91 +++++++++ ++*+++ # peak 763 # SUP 1.69 Upper HN ALA 55 - HN ALA 57 5.44 7 0.08 0.37 + + +* + ++ # peak 801 # SUP 3.25 Upper HN TYR 59 - HB2 PHE 60 3.00 20 1.36 2.05 ++++++++++++++++++*+ # peak 821 # SUP 5.75 Upper HB3 TYR 59 - HN ASP- 62 5.32 12 0.21 0.56 ++ +++ *++ +++ + # peak 881 # SUP 2.85 HB2 PHE 60 - HN ASP- 62 # SUP 5.57 Upper HB3 LEU 45 - HN GLY 48 3.34 7 0.08 0.28 + + + +*+ + # peak 1478 # SUP 4.05 Upper HA GLU- 40 - HG3 ARG+ 78 3.75 7 0.12 0.41 ++++ + + * # peak 277 # SUP 4.77 Upper QD1 LEU 54 - HB3 LEU 66 3.81 9 0.10 0.32 ++ ++*++ + + # peak 522 # SUP 4.66 Upper QD2 LEU 54 - HB3 LEU 66 4.00 10 0.15 0.55 + + * ++ + ++ + + # peak 523 # SUP 5.47 Upper HB2 PHE 60 - HB3 ASN 65 2.65 19 0.37 0.58 +++++++++++++*++++ + # peak 553 # SUP 2.90 Upper HB3 SER 72 - HB3 LYS+ 73 3.62 9 0.09 0.24 + + *+ ++ + ++ # peak 638 # SUP 3.40 Upper HA GLU- 40 - HD3 LYS+ 80 4.71 6 0.08 0.29 * + + +++ # peak 727 # SUP 1.81 Upper HD3 PRO 46 - HB2 ARG+ 52 5.50 7 0.11 0.47 * ++ ++ + + # peak 955 # SUP 0.55 HD3 PRO 46 - HG LEU 50 # SUP 1.37 Upper HD2 PRO 46 - HB2 ARG+ 52 4.88 9 0.12 0.54 + + ++ +* + ++ # peak 956 # SUP 0.59 HD2 PRO 46 - HG LEU 50 # SUP 1.33 Upper HA ARG+ 52 - HB2 LEU 79 5.50 6 0.09 0.35 + ++ + +* # peak 1210 # SUP 1.42 Upper HG LEU 45 - HB3 LEU 50 3.71 9 0.09 0.23 * + + + + +++ + # peak 1256 # SUP 5.62 Upper HG LEU 45 - QD2 LEU 50 4.40 7 0.06 0.29 ++ + + + + * # peak 1260 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.76 11 0.15 0.42 + +*++ +++++ + # peak 1349 # SUP 6.79 Upper HA LEU 79 - HA LYS+ 80 4.29 20 0.32 0.37 +++*++++++++++++++++ # peak 1405 # SUP 5.27 HA LEU 79 - HA GLN 81 # SUP 1.70 Upper HA PHE 70 - HG3 ARG+ 71 5.36 12 0.13 0.31 +++ ++ ++ +*++ + # peak 1504 # SUP 5.03 HB3 LEU 66 - HA PHE 70 # SUP 2.05 Upper HA PHE 70 - QE PHE 70 4.12 20 0.73 0.81 ++++++++++*+++++++++ # peak 1512 # SUP 5.26 Upper HB2 CYS 56 - HB3 ARG+ 58 5.50 12 0.20 0.55 +++++ +* + ++++ # peak 1521 # SUP 1.72 HB3 ARG+ 58 - HB2 PHE 60 # SUP 5.06 Upper HG12 ILE 61 - HA ASP- 62 5.50 9 0.19 0.76 ++ ++ *+ + + + # peak 1583 # SUP 4.35 Upper HN ALA 55 - HB3 LEU 66 5.13 19 0.37 0.67 +*+++++++++++++++ ++ # peak 1638 # SUP 4.39 Upper HB3 LEU 66 - HA LYS+ 67 4.82 8 0.10 0.37 +++ + *+++ # peak 1644 # SUP 7.80 Upper HB2 LEU 45 - HA1 GLY 49 5.50 6 0.09 0.46 + ++ + +* # peak 1693 # SUP 4.21 Upper HA PHE 41 - HB2 ASP- 42 5.50 8 0.07 0.17 ++ + + ++ *+ # peak 1712 # SUP 4.16 Upper HD2 ARG+ 58 - HB2 TYR 59 3.66 16 0.32 0.74 + ++++++++ +*++++ + # peak 1772 # SUP 5.81 Upper HD2 ARG+ 58 - HB3 TYR 59 3.88 20 0.52 0.71 ++++++++++++++*+++++ # peak 1773 # SUP 6.07 HB3 TYR 59 - HB2 PHE 60 # SUP 7.69 Upper HN PHE 60 - HB3 ASN 65 4.45 18 0.38 0.86 +++++ ++ +++++++*+++ # peak 1787 # SUP 1.59 Upper HB2 PHE 41 - HB3 ASP- 42 3.66 20 0.96 1.44 ++++++++*+++++++++++ # peak 1836 # SUP 3.93 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.32 Upper QD2 LEU 45 - HA2 GLY 49 5.13 7 0.08 0.30 * + + ++ + + # peak 1897 # SUP 1.94 Upper QD2 LEU 45 - QE TYR 59 5.16 8 0.12 0.49 + +*++ +++ # peak 1905 # SUP 0.75 Upper HD2 ARG+ 58 - QD TYR 59 4.00 11 0.17 0.59 + ++ +++ +*+++ # peak 88 # SUP 6.51 QD TYR 59 - HB2 PHE 60 # SUP 4.95 Upper QD PHE 60 - QD1 LEU 66 4.30 15 0.28 0.62 +++*+++++ +++++ + # peak 113 # SUP 3.88 Upper HB3 CYS 53 - QD PHE 70 5.33 14 0.29 0.64 ++*+++ ++++ ++++ # peak 136 # SUP 2.31 HB2 PHE 60 - QD PHE 70 # SUP 1.55 Upper HG LEU 66 - QD PHE 70 4.86 8 0.12 0.81 + ++ +*+ ++ # peak 139 # SUP 2.75 Upper QD1 LEU 66 - QD PHE 70 4.84 10 0.14 0.45 *+ ++ ++++ + + # peak 141 # SUP 4.68 Upper HB3 TYR 59 - QE PHE 60 5.08 12 0.21 0.57 + +++ + + ++*+++ # peak 154 # SUP 7.18 QE PHE 60 - HB2 HIS 69 # SUP 1.24 Upper HN LEU 66 - QE PHE 70 4.62 19 0.25 0.53 +*+++++++++++++ ++++ # peak 166 # SUP 3.83 Upper HA LYS+ 67 - QE PHE 70 3.70 18 0.37 0.68 +++++++++++++++++ * # peak 170 # SUP 6.39 Upper HB2 PHE 60 - QE PHE 70 4.14 20 0.46 0.80 ++++++++*+++++++++++ # peak 171 # SUP 1.16 HB3 PHE 60 - QE PHE 70 # SUP 0.59 Upper HB2 PHE 60 - HZ PHE 60 4.14 6 0.40 1.55 * + ++++ # peak 187 # SUP 4.15 HD2 ARG+ 58 - HZ PHE 60 # SUP 3.29 Upper QD1 LEU 45 - QE TYR 59 4.61 8 0.11 0.66 * ++ ++ ++ + # peak 228 # SUP 0.75 Angle PSI PHE 41 114.00 136.00 20 10.79 17.17 ++*+++++++++++++++++ Angle PHI ASP- 42 231.00 279.00 7 4.75 9.73 *+ +++ + + Angle PSI ARG+ 52 129.00 163.00 11 4.64 14.67 + * + + ++ + ++ ++ Angle PHI CYS 53 265.00 307.00 15 8.76 21.97 + +*++ ++ ++++++++ Angle PHI ALA 55 283.00 303.00 11 6.44 18.96 +++ + + ++* ++ + Angle PHI ARG+ 58 210.00 254.00 7 3.44 12.36 + + + ++ +* Angle PSI ARG+ 58 142.00 170.00 9 8.77 29.46 + + ++ +++*+ Angle PHI TYR 59 206.00 254.00 14 10.51 18.68 +++++++++ + *+++ Angle PSI TYR 59 122.00 168.00 20 20.26 33.90 ++++++++++*+++++++++ Angle PHI PHE 60 220.00 256.00 8 5.35 17.39 +++ *+ ++ + Angle PSI PHE 60 142.00 176.00 7 3.61 17.45 + ++ + ++ * Angle PSI THR 64 309.00 329.00 12 5.68 14.67 + +++ * +++ ++ + + Angle PSI PHE 70 329.00 5.00 6 3.49 6.87 + + + + +* Angle PSI LYS+ 76 310.00 330.00 8 4.10 8.93 + + +*++ ++ Angle PHI LYS+ 77 285.00 305.00 6 4.17 9.31 ++ + * + + Angle PHI ARG+ 78 287.00 307.00 6 3.98 10.49 + *+++ + Angle PSI LEU 79 310.00 330.00 10 4.58 10.57 +++* + +++ + + 57 violated distance constraints. 17 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.39 +/- 0.32 A (0.85..1.93 A) Average heavy atom RMSD to mean : 2.05 +/- 0.32 A (1.47..2.75 A)