Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 24.75 48 33.5 0.96 25 19.4 0.45 20 239.2 20.01 2 27.22 42 33.3 0.94 24 22.6 0.51 21 269.2 17.16 3 28.44 48 34.7 1.09 28 21.7 0.55 21 256.1 19.69 4 29.27 43 32.4 1.04 33 24.8 0.54 22 297.7 25.72 5 29.12 43 34.7 1.22 33 23.9 0.45 24 256.4 14.71 6 29.79 46 35.6 1.10 33 21.6 0.56 19 242.4 22.93 7 29.88 45 36.1 1.22 25 20.9 0.63 21 255.4 16.99 8 31.09 51 35.5 1.18 30 23.0 0.42 19 239.8 23.46 9 31.18 58 36.4 1.05 35 23.3 0.52 21 267.4 24.73 10 31.66 49 37.8 0.98 22 23.1 0.40 19 244.5 34.18 11 32.97 41 34.2 1.27 36 25.5 0.49 20 264.5 33.09 12 33.44 46 35.2 1.56 28 19.3 0.40 20 295.5 49.10 13 34.63 51 37.4 1.33 31 25.7 0.52 21 229.4 31.35 14 34.96 50 36.6 1.29 33 25.2 0.43 25 340.0 25.82 15 35.15 49 37.8 0.97 35 26.9 0.77 26 277.9 23.51 16 35.52 51 37.3 1.19 37 27.0 0.54 20 264.4 27.89 17 36.23 52 41.7 1.17 41 26.4 0.42 23 296.9 28.16 18 36.72 60 39.0 1.30 42 24.2 0.56 17 290.5 45.57 19 37.26 55 40.1 1.22 33 26.3 0.63 22 253.4 24.56 20 38.96 52 42.7 1.36 34 25.6 0.47 26 291.5 17.73 Ave 32.41 49 36.6 1.17 32 23.8 0.51 21 268.6 26.32 +/- 3.67 5 2.6 0.15 5 2.3 0.09 2 26.3 8.73 Min 24.75 41 32.4 0.94 22 19.3 0.40 17 229.4 14.71 Max 38.96 60 42.7 1.56 42 27.0 0.77 26 340.0 49.10 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN GLU- 40 - HG3 ARG+ 78 3.97 6 0.18 0.75 + *++ + + # peak 277 # SUP 3.48 Upper HN PHE 60 - HN ASN 65 5.35 6 0.17 0.83 + +++ + * # peak 324 # SUP 3.24 HN HIS 51 - HN PHE 60 # SUP 0.99 Upper QD2 LEU 54 - HN ALA 57 4.75 9 0.28 0.81 + + ++ ++ + +* # peak 476 # SUP 0.99 HN ALA 57 - HG LEU 66 # SUP 0.02 Upper QD1 LEU 66 - HN HIS 69 5.09 7 0.16 0.61 + + ++ + +* # peak 494 # SUP 5.67 Upper HB3 LYS+ 67 - HN HIS 75 3.67 7 0.22 0.75 + +++ + *+ # peak 519 # SUP 4.11 HN HIS 75 - HB3 LYS+ 76 # SUP 4.15 HN HIS 75 - HB3 LYS+ 77 # SUP 3.11 HB3 LEU 66 - HN HIS 75 # SUP 1.61 Upper HG3 ARG+ 78 - HN LEU 79 4.25 12 0.40 0.97 ++++ + + + *++ ++ # peak 582 # SUP 5.62 Upper HN LEU 50 - HB3 ARG+ 52 5.03 10 0.38 1.04 + *++++ + +++ # peak 602 # SUP 0.57 HN LEU 50 - HB2 LEU 79 # SUP 0.02 Upper HN SER 72 - HA HIS 75 5.18 12 0.42 0.89 + +++ + ++ ++++ * # peak 634 # SUP 2.29 Upper HN GLY 48 - HA1 GLY 49 4.40 8 0.28 0.56 + + * ++ + ++ # peak 694 # SUP 3.90 Upper HN GLY 47 - HA1 GLY 49 5.25 20 0.63 0.88 +++++++++++++++++*++ # peak 707 # SUP 1.00 Upper HN LEU 66 - HA LYS+ 67 4.08 10 0.30 0.63 +++ ++++ ++ * # peak 716 # SUP 8.50 HN LEU 66 - HA THR 68 # SUP 3.07 HB3 SER 63 - HN LEU 66 # SUP 1.04 Upper QD1 LEU 50 - HN ARG+ 52 4.15 8 0.27 0.98 + ++ * +++ + # peak 737 # SUP 1.95 HN ARG+ 52 - HG LEU 66 # SUP 1.40 HN ARG+ 52 - QD2 LEU 82 # SUP 0.31 Upper HN ARG+ 52 - HN CYS 53 4.10 15 0.34 0.46 +++++ ++++*++ + + + # peak 741 # SUP 3.62 Upper HB3 PHE 41 - HN ARG+ 52 4.97 6 0.22 0.78 + + + * ++ # peak 745 # SUP 1.77 HB2 PHE 41 - HN ARG+ 52 # SUP 0.74 HN ARG+ 52 - HB2 PHE 60 # SUP 0.75 Upper HN CYS 53 - HG2 ARG+ 78 4.23 14 0.51 1.33 +++++ +++++ * + ++ # peak 755 # SUP 2.21 HN CYS 53 - QB ALA 55 # SUP 1.37 HN CYS 53 - HB2 LEU 79 # SUP 1.48 Upper HN CYS 53 - QE PHE 60 4.39 6 0.18 0.77 * + + + + + # peak 758 # SUP 2.84 Upper HA PRO 43 - HN LEU 45 4.75 8 0.30 0.96 ++ + + * ++ + # peak 789 # SUP 1.89 Upper HA TYR 59 - HN ASP- 62 5.09 20 0.54 0.97 +++++++++++++++++++* # peak 887 # SUP 2.17 Upper HN PHE 41 - HB3 LYS+ 77 4.47 14 0.40 0.68 +++++++ ++ ++ ++* # peak 937 # SUP 1.74 HN PHE 41 - HB3 LYS+ 76 # SUP 0.42 Upper HD21 ASN 65 - QG2 THR 68 5.41 6 0.19 0.82 + ++ * ++ # peak 1049 # SUP 2.46 Upper HN HIS 69 - HZ PHE 70 4.95 15 0.47 0.88 ++ ++ ++ * +++++++ + # peak 1234 # SUP 4.62 Upper HA LYS+ 73 - HD3 LYS+ 73 3.88 8 0.23 0.62 + ++ +++ + * # peak 188 # SUP 4.56 Upper HA LEU 50 - QD2 LEU 50 3.19 8 0.27 0.92 + + + + + ++* # peak 319 # SUP 5.98 Upper HD3 ARG+ 71 - HD3 LYS+ 73 2.81 6 0.27 1.01 * + ++++ # peak 476 # SUP 0.75 Upper QD1 LEU 54 - HB3 LEU 66 3.23 14 0.41 1.01 + + +++*+++ + ++ ++ # peak 522 # SUP 6.77 Upper QD2 LEU 54 - HB3 LEU 66 3.39 12 0.47 1.27 +++++++ *+ +++ # peak 523 # SUP 5.57 Upper HB2 LEU 54 - HB3 LEU 66 2.87 15 0.48 1.17 + + ++++ + +*++++++ # peak 1109 # SUP 5.90 HB3 LEU 54 - HB3 LEU 66 # SUP 6.05 Upper HB2 ARG+ 52 - HB2 LEU 79 3.14 18 0.64 1.13 + +++++++++++*+++ ++ # peak 1201 # SUP 1.24 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 2.05 Upper HG LEU 45 - HB3 LEU 50 3.15 14 0.55 1.10 +++++ +*++ ++ + ++ # peak 1256 # SUP 6.66 Upper HG LEU 45 - QD2 LEU 50 3.73 7 0.28 1.04 + ++ ++ + * # peak 1260 # SUP 3.75 Upper HG LEU 45 - QD1 LEU 50 4.01 9 0.27 0.89 *+ ++ ++ ++ + # peak 1341 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.67 20 0.83 1.29 +++++++++++++*++++++ # peak 1346 # SUP 5.57 HA ALA 55 - HB3 LEU 66 # SUP 3.42 Upper HA SER 72 - HB3 SER 72 2.40 10 0.35 0.60 ++ + ++ + *+++ # peak 1431 # SUP 1.48 HA ARG+ 71 - HA SER 72 # SUP 2.54 Upper HN HIS 69 - HA PHE 70 4.51 20 0.42 0.50 +++++++++++++++*++++ # peak 1514 # SUP 5.62 Upper HA PHE 60 - HB ILE 61 4.70 20 0.90 1.22 ++++++++++++++++++*+ # peak 1577 # SUP 3.78 HA TYR 59 - HB ILE 61 # SUP 1.79 Upper HG12 ILE 61 - HA ASP- 62 4.78 7 0.18 0.68 + + * ++++ # peak 1583 # SUP 3.80 Upper HB3 LEU 66 - HA LYS+ 67 4.08 9 0.32 1.36 +++ ++ + + +* # peak 1644 # SUP 8.15 Upper HB2 LEU 66 - HA LYS+ 67 4.38 10 0.34 1.04 ++ *+ + + ++++ # peak 1646 # SUP 7.55 HB3 SER 63 - HB2 LEU 66 # SUP 0.64 Upper HB3 ASP- 42 - HB2 LEU 45 4.94 13 0.32 0.61 +++++++*++ + + + # peak 1705 # SUP 4.73 Upper HA PHE 41 - HB2 ASP- 42 5.14 6 0.14 0.43 ++ + * + + # peak 1712 # SUP 4.21 Upper QB ALA 55 - HB3 LEU 66 4.35 9 0.21 0.65 *+ ++ ++ + + + # peak 1721 # SUP 3.63 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.42 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.20 16 0.48 0.92 +*++ ++++ ++++++++ # peak 1731 # SUP 3.22 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.42 Upper HB2 ARG+ 52 - HB3 TYR 59 4.83 10 0.33 1.23 +++++ ++ *+ + # peak 1768 # SUP 2.43 HG LEU 50 - HB3 TYR 59 # SUP 1.50 HB3 ASP- 44 - HG LEU 50 # SUP 0.33 Upper HD2 ARG+ 58 - HB2 TYR 59 3.11 11 0.33 0.61 + + +*++++ + ++ # peak 1772 # SUP 5.08 HB2 TYR 59 - HB2 PHE 60 # SUP 3.61 HB2 CYS 53 - HB2 TYR 59 # SUP 2.16 Upper HA LEU 45 - HB2 TYR 59 4.89 11 0.33 1.17 +++ ++++ + *+ + # peak 1779 # SUP 2.32 Upper HN PHE 60 - HB3 ASN 65 3.78 17 0.57 0.96 + + ++++++*+++ +++++ # peak 1787 # SUP 3.07 Upper HN ALA 55 - HB2 CYS 56 4.79 7 0.18 0.64 + *+ + + + + # peak 1826 # SUP 3.18 Upper QD2 LEU 45 - HB3 LEU 50 3.60 6 0.23 0.88 + +++ * + # peak 1893 # SUP 3.31 Upper HB3 ASP- 62 - HE1 HIS 75 4.63 6 0.23 0.56 +++ + + * # peak 52 # SUP 0.73 HB3 ASP- 74 - HE1 HIS 75 # SUP 1.64 Upper HA2 GLY 49 - QD TYR 59 4.44 7 0.27 1.01 + + ++ + +* # peak 86 # SUP 2.10 Upper HD2 ARG+ 58 - QD TYR 59 3.97 12 0.31 0.56 ++++* + ++++ + + # peak 88 # SUP 5.85 QD TYR 59 - HB2 PHE 60 # SUP 3.62 HB2 CYS 53 - QD TYR 59 # SUP 2.41 QD TYR 59 - HB3 ASP- 62 # SUP 0.75 Upper QD TYR 59 - HG2 ARG+ 78 4.80 14 0.46 0.89 + + +++* +++ +++++ # peak 91 # SUP 0.75 QD TYR 59 - HB2 LEU 79 # SUP 1.00 Upper HB3 TYR 59 - QD PHE 60 4.29 10 0.33 0.51 + + ++++ * ++ + # peak 109 # SUP 5.98 Upper QD PHE 60 - QD1 LEU 66 4.27 7 0.22 0.99 + ++ + + * + # peak 113 # SUP 3.96 Upper HA CYS 53 - QD PHE 70 5.43 12 0.37 0.65 + ++*++ ++ ++ + + # peak 133 # SUP 1.21 Upper HG LEU 66 - QD PHE 70 4.82 8 0.31 0.98 * + + +++ ++ # peak 139 # SUP 2.76 Upper QE PHE 60 - HN LEU 66 4.69 18 0.54 0.96 +++++ ++++++++++++* # peak 148 # SUP 2.39 Upper HB3 TYR 59 - QE PHE 60 5.04 18 0.64 1.15 +++ +++++++ ++++++*+ # peak 154 # SUP 7.11 Upper HA LYS+ 67 - QE PHE 70 3.67 12 0.33 0.76 + + +*++ + + ++++ # peak 170 # SUP 7.23 Upper QE TYR 59 - HG2 ARG+ 78 4.85 8 0.25 0.74 ++++ + + * + # peak 224 # SUP 0.75 QE TYR 59 - HB2 LEU 79 # SUP 0.98 Upper QD1 LEU 45 - QE TYR 59 4.57 6 0.17 1.02 + ++ + + * # peak 228 # SUP 2.00 QE TYR 59 - QD1 LEU 79 # SUP 0.76 Angle PHI PHE 41 238.00 286.00 13 5.21 12.47 ++++ ++ ++ *+ +++ Angle PSI PHE 41 114.00 136.00 10 5.51 19.99 + + * ++++ +++ Angle PSI PRO 46 122.00 150.00 11 5.62 11.87 ++ + ++++ +* ++ Angle PHI HIS 51 235.00 277.00 10 7.63 27.69 + + ++ + +++ * + Angle PSI HIS 51 112.00 150.00 15 9.86 26.37 +++++ ++++ *++ +++ Angle PSI ARG+ 52 129.00 163.00 14 11.12 45.57 ++++++ + +++++* + Angle PHI CYS 53 265.00 307.00 8 4.57 25.91 + + ++++ * + Angle PHI LEU 54 289.00 309.00 13 9.44 25.82 +++++++ + + * ++ + Angle PSI LEU 54 313.00 343.00 8 5.74 19.76 + +*+ + + ++ Angle PHI ALA 55 283.00 303.00 11 5.91 15.15 ++ *+++ + ++++ Angle PSI ALA 55 318.00 342.00 7 4.85 15.01 +*++ + ++ Angle PHI ARG+ 58 210.00 254.00 6 3.12 17.11 + + ++ +* Angle PSI ARG+ 58 142.00 170.00 8 5.65 25.72 +++*+ + + + Angle PSI PHE 60 142.00 176.00 16 8.54 15.64 +++ ++++ ++++++ *++ Angle PHI THR 64 280.00 300.00 13 6.85 14.39 ++*++ + +++++ + + Angle PSI THR 64 309.00 329.00 14 10.88 23.51 ++++++ + ++ +* + ++ Angle PHI ASN 65 287.00 307.00 10 7.37 22.27 +++ ++ * + + ++ Angle PSI ASN 65 309.00 335.00 10 7.43 28.16 ++++ ++ ++ * + Angle PHI LEU 66 285.00 305.00 17 14.38 34.18 + ++ ++++*+++++++ ++ Angle PHI LYS+ 67 285.00 305.00 10 4.11 10.31 * + ++ + ++++ + Angle PHI THR 68 284.00 304.00 8 4.97 14.70 * + +++ + + + Angle PHI HIS 69 285.00 305.00 19 11.81 23.46 +++++++*+++ ++++++++ Angle PHI PHE 70 266.00 302.00 7 3.12 8.76 + * ++ ++ + Angle PSI PHE 70 329.00 5.00 8 6.84 33.09 ++ + * + +++ Angle PSI LYS+ 73 314.00 334.00 6 3.40 10.63 + + * ++ + Angle PHI ASP- 74 285.00 305.00 15 8.72 17.15 ++ ++++*+ ++++ +++ Angle PSI ASP- 74 308.00 328.00 10 4.97 14.77 + + + ++++*++ Angle PHI HIS 75 286.00 306.00 14 6.75 15.16 ++ ++++ + ++*+ ++ + Angle PSI HIS 75 304.00 324.00 12 6.01 17.29 +++ + ++++ + + *+ Angle PHI LYS+ 76 285.00 305.00 15 7.14 19.54 ++++ ++ ++ + ++*+++ Angle PSI LYS+ 77 308.00 328.00 16 8.41 24.33 ++ +++++ ++++*+++ + Angle PSI LEU 79 310.00 330.00 12 6.03 14.71 ++++* ++ ++++ + Angle PHI LYS+ 80 286.00 306.00 13 7.18 15.05 +++*+ ++ ++++ ++ 61 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.81 +/- 0.85 A (1.07..3.81 A) Average heavy atom RMSD to mean : 2.39 +/- 0.87 A (1.61..4.75 A)