Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.51 50 32.6 1.47 23 18.6 0.39 26 311.8 27.88 2 30.03 47 36.1 1.12 28 21.9 0.52 15 187.8 28.57 3 30.37 45 35.0 1.49 15 17.6 0.46 14 214.2 18.54 4 31.17 50 36.2 1.34 34 23.0 0.63 19 221.7 21.00 5 31.26 45 34.6 1.25 27 21.4 0.48 15 218.1 24.07 6 31.86 52 37.3 1.08 29 25.1 0.39 16 239.4 27.88 7 31.97 46 37.1 1.27 24 22.2 0.51 18 230.5 23.63 8 32.61 50 35.0 1.06 30 21.3 0.45 20 283.0 25.38 9 33.37 53 39.4 1.49 29 23.8 0.51 16 198.0 17.50 10 33.78 47 35.3 1.42 30 24.1 0.59 21 303.4 23.65 11 34.50 46 40.3 1.33 30 22.9 0.48 19 210.8 18.01 12 34.93 51 38.9 1.38 30 23.6 0.57 23 275.1 19.86 13 35.10 38 33.9 1.68 33 23.8 0.42 22 278.4 33.83 14 35.27 45 35.5 1.29 33 25.1 0.63 17 272.8 27.77 15 35.66 48 37.7 1.70 26 22.5 0.54 20 296.7 22.99 16 35.98 59 41.2 1.18 32 27.9 0.49 22 249.6 22.06 17 36.04 55 42.5 1.31 35 26.3 0.56 15 198.8 21.74 18 36.22 51 37.3 1.14 33 23.8 0.57 26 332.9 31.63 19 36.55 54 41.0 1.20 31 22.8 0.63 17 216.7 21.87 20 36.56 55 38.8 1.54 33 26.9 0.51 17 226.1 22.39 Ave 33.64 49 37.3 1.34 29 23.2 0.52 19 248.3 24.01 +/- 2.30 5 2.6 0.18 5 2.4 0.07 3 41.7 4.32 Min 29.51 38 32.6 1.06 15 17.6 0.39 14 187.8 17.50 Max 36.56 59 42.5 1.70 35 27.9 0.63 26 332.9 33.83 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 PHE 60 - HB ILE 61 4.45 16 0.54 0.88 ++ + + +*++++ ++++++ # peak 325 # SUP 5.65 HG3 PRO 46 - HN PHE 60 # SUP 0.97 Upper HB3 TYR 59 - HN ILE 61 4.62 20 0.82 1.49 ++*+++++++++++++++++ # peak 461 # SUP 4.07 Upper QD2 LEU 54 - HN ALA 57 4.81 16 0.54 1.09 ++++ ++++ + + +*++++ # peak 476 # SUP 0.99 HN ALA 57 - HG LEU 66 # SUP 0.02 Upper HN HIS 69 - HB3 PHE 70 4.81 6 0.18 0.42 + + + + +* # peak 491 # SUP 5.84 Upper HG3 LYS+ 67 - HN HIS 75 5.01 7 0.19 0.56 + + + + +*+ # peak 530 # SUP 1.37 HN HIS 75 - HG2 LYS+ 77 # SUP 1.91 HN HIS 75 - HG2 ARG+ 78 # SUP 0.49 HN HIS 75 - HB2 LEU 79 # SUP 0.24 Upper HG3 ARG+ 78 - HN LYS+ 80 3.97 19 1.04 1.54 ++++++++ ++++++++++* # peak 551 # SUP 3.23 Upper HG2 LYS+ 77 - HN LEU 79 3.79 20 0.73 1.39 +++++++++++++++++++* # peak 578 # SUP 2.65 Upper HN LEU 50 - HB3 ARG+ 52 5.09 9 0.26 0.57 * +++ ++ + + + # peak 602 # SUP 0.57 Upper HN GLY 48 - HN LEU 50 5.22 7 0.30 1.21 + + ++ +* + # peak 603 # SUP 2.31 Upper HN SER 72 - HA HIS 75 5.24 14 0.46 1.20 +++ ++ +* + +++ +++ # peak 634 # SUP 2.41 Upper HN ARG+ 71 - HD3 ARG+ 71 4.79 12 0.30 0.57 + ++ ++++* ++++ # peak 647 # SUP 5.14 Upper HN ARG+ 52 - HN CYS 53 4.14 13 0.27 0.43 + ++ +*++++ ++ + + # peak 741 # SUP 3.62 Upper HN ARG+ 52 - HA TYR 59 4.79 10 0.26 0.70 + + ++ +++ * + + # peak 746 # SUP 1.01 HN ARG+ 52 - HA PHE 60 # SUP 0.47 Upper HN CYS 53 - HG2 ARG+ 78 4.28 13 0.46 1.07 ++ ++ ++++++*++ # peak 755 # SUP 2.60 HN CYS 53 - QB ALA 55 # SUP 1.58 HN CYS 53 - HB2 LEU 79 # SUP 1.50 Upper HB3 HIS 51 - HN TYR 59 4.85 17 0.87 1.38 + +++++++++* +++ +++ # peak 821 # SUP 0.02 HN TYR 59 - HB2 PHE 60 # SUP 0.02 Upper HN ASP- 44 - HG LEU 45 4.88 8 0.24 0.79 *+ + + + ++ + # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 0.67 Upper HN GLY 49 - HB3 LEU 50 4.79 11 0.31 0.74 + +* +++++ +++ # peak 865 # SUP 4.62 Upper HN GLY 49 - QE TYR 59 5.14 7 0.25 0.95 + + + *+ ++ # peak 873 # SUP 3.11 Upper HA TYR 59 - HN ASP- 62 5.14 17 0.53 0.90 +++++++ ++ ++ *+++++ # peak 887 # SUP 3.01 Upper HN PHE 41 - HG3 ARG+ 78 4.41 10 0.36 1.05 + ++ ++* ++ ++ # peak 934 # SUP 1.97 HN PHE 41 - HG3 PRO 43 # SUP 0.21 HN PHE 41 - HB3 PRO 43 # SUP 0.21 Upper HN HIS 69 - HZ PHE 70 5.01 18 0.56 1.01 ++++*+ ++++++ ++++++ # peak 1234 # SUP 4.62 Upper HA LYS+ 73 - HD3 LYS+ 73 3.94 7 0.25 0.65 ++ + * ++ + # peak 188 # SUP 4.56 Upper HG LEU 45 - HA LEU 50 3.68 6 0.20 0.84 + + + * + + # peak 316 # SUP 4.16 Upper HA LEU 50 - QD2 LEU 50 3.23 7 0.16 0.51 + + + ++*+ # peak 319 # SUP 5.98 Upper HD3 ARG+ 71 - HG3 LYS+ 73 2.46 7 0.19 0.57 + ++ + + + * # peak 477 # SUP 1.25 Upper QD1 LEU 54 - HB3 LEU 66 3.27 6 0.19 0.58 + ++ *+ + # peak 522 # SUP 6.72 Upper QD2 LEU 54 - HB3 LEU 66 3.44 6 0.27 1.13 + * + + + + # peak 523 # SUP 5.50 Upper HB2 PHE 60 - HB3 ASN 65 2.40 9 0.29 0.71 + ++ + + +* ++ # peak 553 # SUP 6.01 Upper HB3 SER 72 - HB3 LYS+ 73 3.11 17 0.57 1.12 ++++++++*+ ++ + ++++ # peak 638 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.02 HA PHE 41 - HB2 LYS+ 80 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HA SER 72 - HB3 LYS+ 76 # SUP 0.02 Upper HD2 PRO 46 - HB2 ARG+ 52 4.20 11 0.31 1.00 + ++ +++ + + + *+ # peak 956 # SUP 0.60 HD2 PRO 46 - HG LEU 50 # SUP 0.97 Upper HB3 LEU 54 - HB3 LEU 66 2.90 8 0.28 0.70 + + +++ * + + # peak 1109 # SUP 5.73 HB2 LEU 54 - HB3 LEU 66 # SUP 6.08 Upper HB2 ARG+ 52 - HB2 LEU 79 3.18 9 0.36 1.29 + + + ++ *+ + + # peak 1201 # SUP 1.35 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.96 HB2 ARG+ 52 - QB ALA 55 # SUP 1.33 Upper HG LEU 45 - QD2 LEU 50 3.78 12 0.38 0.91 ++ + ++ + ++++*+ # peak 1260 # SUP 3.32 Upper HA LEU 50 - QD1 LEU 50 3.62 9 0.23 0.45 + + + + *++++ # peak 1266 # SUP 6.21 Upper HG LEU 45 - HG LEU 50 3.23 9 0.29 1.02 + ++ + * ++++ # peak 1272 # SUP 4.83 Upper HG LEU 45 - QD1 LEU 50 4.06 13 0.50 0.99 +++ *++++ ++ +++ # peak 1341 # SUP 3.32 Upper HA LEU 54 - HB3 LEU 66 3.72 18 0.66 1.05 ++++++++ + +++++++*+ # peak 1346 # SUP 5.50 HA ALA 55 - HB3 LEU 66 # SUP 3.33 Upper HA LEU 79 - HA LYS+ 80 3.69 14 0.48 0.95 ++++++ ++++* + + + # peak 1405 # SUP 0.02 HA LEU 79 - HA GLN 81 # SUP 0.02 HA LEU 54 - HA LEU 79 # SUP 0.02 HA LEU 50 - HA LEU 79 # SUP 0.02 Upper HA SER 72 - HB3 SER 72 2.40 8 0.27 0.57 + +* ++ ++ + # peak 1431 # SUP 1.49 HA ARG+ 71 - HA SER 72 # SUP 2.54 Upper HN HIS 69 - HA PHE 70 4.57 20 0.41 0.51 +++*++++++++++++++++ # peak 1514 # SUP 5.84 Upper HA PHE 60 - HB ILE 61 4.76 19 0.52 0.86 ++++++++*+ +++++++++ # peak 1577 # SUP 4.20 HA TYR 59 - HB ILE 61 # SUP 2.50 Upper HG12 ILE 61 - HA ASP- 62 4.84 17 0.52 0.96 ++ +++++ +*+++ +++++ # peak 1583 # SUP 3.83 Upper HB3 LEU 66 - HA LYS+ 67 4.14 9 0.27 0.88 ++ + ++ *++ + # peak 1644 # SUP 8.11 Upper HB2 LEU 66 - HA LYS+ 67 4.44 9 0.32 1.10 + ++ + + * ++ + # peak 1646 # SUP 7.53 HB3 SER 63 - HB2 LEU 66 # SUP 0.72 Upper QD1 LEU 66 - HA LYS+ 67 4.61 8 0.23 0.63 + +++* ++ + # peak 1648 # SUP 7.06 HB3 SER 63 - QD1 LEU 66 # SUP 0.40 QD1 LEU 66 - HA PHE 70 # SUP 3.20 QD1 LEU 66 - HA THR 68 # SUP 0.96 Upper HB3 LEU 66 - HG2 ARG+ 78 4.41 10 0.31 0.86 + +++ ++++ +* # peak 1721 # SUP 0.74 QB ALA 55 - HB3 LEU 66 # SUP 3.55 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.40 10 0.25 0.69 ++++ * ++ ++ + # peak 1730 # SUP 2.33 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.75 Upper HB3 LEU 66 - HG2 ARG+ 78 4.25 17 0.57 1.08 +++*+++ ++ ++++++++ # peak 1731 # SUP 0.74 HB3 LYS+ 77 - HG2 ARG+ 78 # SUP 3.03 Upper HG LEU 50 - HB3 TYR 59 4.89 14 0.49 1.27 ++++++*+ + ++ ++ + # peak 1768 # SUP 2.20 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.57 HB3 ASP- 44 - HG LEU 50 # SUP 0.78 Upper HD2 ARG+ 58 - HB2 TYR 59 3.15 9 0.50 1.31 + + + +++* ++ # peak 1772 # SUP 5.47 HB2 TYR 59 - HB2 PHE 60 # SUP 3.93 HB2 CYS 53 - HB2 TYR 59 # SUP 2.68 Upper HD2 ARG+ 58 - HB3 TYR 59 3.33 14 0.44 0.87 + + ++++++*+++ ++ # peak 1773 # SUP 5.96 HB3 TYR 59 - HB2 PHE 60 # SUP 7.12 HB2 CYS 53 - HB3 TYR 59 # SUP 3.13 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.69 Upper HA LEU 45 - HB2 TYR 59 4.95 6 0.30 1.68 ++ + + * + # peak 1779 # SUP 2.62 Upper HN PHE 60 - HB3 ASN 65 3.83 9 0.30 0.81 + ++ + + ++ + * # peak 1787 # SUP 2.95 Upper QD2 LEU 45 - HB3 LEU 50 3.65 10 0.39 0.93 + + ++++ * +++ # peak 1893 # SUP 2.81 Upper HA1 GLY 49 - QD TYR 59 5.05 7 0.30 1.08 + * + + + ++ # peak 85 # SUP 2.17 QD TYR 59 - HA ILE 61 # SUP 0.32 Upper HA2 GLY 49 - QD TYR 59 4.47 7 0.19 0.56 * ++ + + + + # peak 86 # SUP 2.17 Upper QD TYR 59 - HG2 ARG+ 78 4.83 17 0.61 1.29 ++*+ +++++++ ++++++ # peak 91 # SUP 1.29 QD TYR 59 - HB2 LEU 79 # SUP 1.21 QB ALA 55 - QD TYR 59 # SUP 0.10 Upper HB3 TYR 59 - QD PHE 60 4.32 12 0.34 0.69 ++ +++ + +* ++ ++ # peak 109 # SUP 7.28 QD PHE 60 - HB2 HIS 69 # SUP 0.94 Upper QD PHE 60 - HB3 LEU 66 5.50 10 0.27 0.70 * + ++ + + + ++ + # peak 110 # SUP 2.81 Upper HG LEU 66 - QD PHE 70 4.86 11 0.45 1.00 ++ ++ ++++ * + + # peak 139 # SUP 2.63 Upper QD1 LEU 66 - QD PHE 70 4.84 6 0.19 0.52 *+ + + ++ # peak 141 # SUP 4.44 Upper QE PHE 60 - HN LEU 66 4.72 15 0.44 0.92 + ++ +*+ + +++++ +++ # peak 148 # SUP 2.89 QE PHE 60 - HN ARG+ 71 # SUP 0.23 Upper HB3 TYR 59 - QE PHE 60 5.08 13 0.35 0.67 + ++ ++ ++++ ++ +* # peak 154 # SUP 7.82 QE PHE 60 - HB2 HIS 69 # SUP 1.12 Upper HA LYS+ 67 - QE PHE 70 3.70 11 0.37 1.14 + + ++ +++++*+ # peak 170 # SUP 7.05 Upper HB3 TYR 59 - HZ PHE 60 5.50 6 0.25 0.92 + + + *+ + # peak 188 # SUP 5.29 HZ PHE 60 - HB2 HIS 69 # SUP 0.49 HZ PHE 41 - HG3 GLN 81 # SUP 0.12 Upper HA1 GLY 49 - QE TYR 59 4.83 7 0.26 1.33 + + * + + ++ # peak 219 # SUP 3.61 Angle PHI PHE 41 238.00 286.00 11 5.06 9.63 + ++ * ++++ ++ + Angle PHI HIS 51 235.00 277.00 6 3.96 15.42 + +*+ + + Angle PSI HIS 51 112.00 150.00 11 6.87 19.18 + ++ +++ +++* + Angle PSI ARG+ 52 129.00 163.00 8 5.35 33.83 + + + +* + + + Angle PHI CYS 53 265.00 307.00 7 3.46 17.00 + + + + *+ + Angle PHI LEU 54 289.00 309.00 12 5.50 11.34 ++ + + * +++++ + + Angle PSI LEU 54 313.00 343.00 8 5.75 24.07 + * ++++ ++ Angle PHI ALA 55 283.00 303.00 13 9.02 17.50 + +++ *++++ +++ + Angle PHI ARG+ 58 210.00 254.00 9 4.79 14.42 + * + + +++ + + Angle PSI ARG+ 58 142.00 170.00 12 10.19 25.92 + +++ +++ ++ +* + Angle PHI PHE 60 220.00 256.00 8 3.56 9.23 + +++* + + + Angle PSI PHE 60 142.00 176.00 19 15.52 25.19 ++++++++ ++++*++++++ Angle PHI THR 64 280.00 300.00 10 6.14 16.67 * ++ + ++ + + + + Angle PSI THR 64 309.00 329.00 10 9.09 24.67 + + ++ *++++ + Angle PHI ASN 65 287.00 307.00 9 5.20 22.06 ++ ++ +++* + Angle PHI LEU 66 285.00 305.00 10 9.14 27.77 + ++ ++ * +++ + Angle PSI LYS+ 67 317.00 337.00 7 3.33 10.20 ++ + ++*+ Angle PHI THR 68 284.00 304.00 7 3.54 9.92 + + * ++ ++ Angle PSI THR 68 309.00 329.00 7 3.92 14.84 ++ ++ + +* Angle PHI HIS 69 285.00 305.00 16 9.24 15.62 ++ +++++++*+++++ + Angle PHI PHE 70 266.00 302.00 11 5.56 15.90 ++ +++ ++ ++ +* Angle PSI PHE 70 329.00 5.00 18 16.25 31.63 ++++++++++++++++ *+ Angle PHI LYS+ 73 291.00 311.00 6 3.51 10.25 + + + * ++ Angle PHI ASP- 74 285.00 305.00 11 6.50 18.86 ++ + + ++++ ++ * Angle PHI LYS+ 76 285.00 305.00 9 3.25 8.77 ++ ++ + * +++ Angle PSI LYS+ 76 310.00 330.00 15 9.39 20.73 + + * +++++++++ +++ Angle PHI LYS+ 77 285.00 305.00 9 5.24 16.81 + + * + +++ + + Angle PSI LYS+ 77 308.00 328.00 9 6.79 25.38 + ++ * + + + ++ Angle PSI LEU 79 310.00 330.00 19 12.72 23.63 ++++++*++++++++++++ Angle PHI LYS+ 80 286.00 306.00 7 4.35 12.97 + +* ++ + + 66 violated distance constraints. 30 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.62 +/- 0.50 A (1.10..3.13 A) Average heavy atom RMSD to mean : 2.26 +/- 0.55 A (1.60..4.09 A)