Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.94 33 26.4 1.20 11 14.4 0.34 16 202.3 27.53 2 20.53 39 30.1 1.14 14 12.1 0.36 14 170.9 16.55 3 21.38 45 29.8 1.06 18 16.9 0.50 16 198.7 19.14 4 22.40 40 29.4 1.15 13 14.9 0.39 15 233.3 25.76 5 23.05 47 31.6 1.03 18 16.6 0.36 16 186.1 13.72 6 23.27 48 34.2 1.04 14 14.1 0.42 13 176.5 19.94 7 23.37 48 33.7 1.08 20 15.3 0.49 15 164.2 14.37 8 23.38 49 34.9 1.18 16 15.9 0.45 11 142.0 23.16 9 23.58 41 30.9 1.13 18 17.2 0.37 11 181.5 18.27 10 23.92 48 34.3 1.06 15 15.6 0.45 12 141.6 18.04 11 24.15 46 32.2 1.00 18 17.2 0.40 19 223.2 19.19 12 24.26 47 32.4 1.26 14 15.6 0.46 15 175.7 12.51 13 24.27 42 32.0 1.48 16 16.9 0.34 20 217.0 12.48 14 24.29 42 33.0 0.97 15 17.8 0.43 19 186.6 18.86 15 25.00 39 29.2 1.26 20 15.4 0.43 12 224.8 32.74 16 25.92 43 32.2 1.22 22 18.2 0.63 13 164.4 18.19 17 25.96 49 34.1 0.96 19 17.2 0.48 21 253.7 21.44 18 26.25 48 35.1 1.09 22 19.3 0.45 17 211.3 20.51 19 26.41 44 34.0 1.25 19 18.8 0.37 17 159.6 11.93 20 26.61 50 36.3 1.02 18 16.6 0.42 17 166.4 13.47 Ave 23.85 44 32.3 1.13 17 16.3 0.43 15 189.0 18.89 +/- 1.94 4 2.4 0.12 3 1.7 0.07 3 30.0 5.27 Min 18.94 33 26.4 0.96 11 12.1 0.34 11 141.6 11.93 Max 26.61 50 36.3 1.48 22 19.3 0.63 21 253.7 32.74 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 HB2 ARG+ 52 - HN ALA 55 4.29 13 0.42 1.26 ++ + ++ + * + +++++ # peak 24 # SUP 1.27 Upper HN PHE 60 - HB ILE 61 4.40 18 0.46 0.63 +++++++ +++ +++*++++ # peak 325 # SUP 5.25 HG3 PRO 46 - HN PHE 60 # SUP 0.64 Upper HN LEU 54 - HG3 ARG+ 71 4.29 7 0.18 0.44 * + + ++ + + # peak 393 # SUP 2.15 Upper HG3 ARG+ 71 - HN LYS+ 73 4.56 14 0.46 1.09 ++++++++ +* ++++ # peak 407 # SUP 2.03 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.26 Upper HN LEU 50 - HN HIS 51 3.92 6 0.18 0.70 ++++ * + # peak 429 # SUP 7.34 Upper QD2 LEU 54 - HN ALA 57 4.75 17 0.50 0.93 +++++++++ +++ +++*+ # peak 476 # SUP 0.98 Upper HB THR 68 - HN HIS 69 3.83 8 0.30 0.54 ++ + + + +* + # peak 486 # SUP 4.37 Upper HB3 LYS+ 67 - HN HIS 69 4.80 11 0.32 0.60 +++++ * + ++++ # peak 492 # SUP 5.58 Upper HN ASP- 42 - QD2 LEU 45 2.88 7 0.33 1.07 + + + *++ + # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.67 17 0.50 0.82 +++++++++++ +++ + +* # peak 519 # SUP 4.86 HN HIS 75 - HB3 LYS+ 77 # SUP 4.52 Upper HG LEU 79 - HN LYS+ 80 4.51 7 0.17 0.52 + + + +* + + # peak 550 # SUP 6.62 Upper HB3 ASN 65 - HN LYS+ 67 4.92 14 0.39 0.70 ++*+ ++++++ + +++ # peak 569 # SUP 2.76 Upper HN LEU 50 - HB3 ARG+ 52 5.03 8 0.25 0.61 + + ++* +++ # peak 602 # SUP 0.57 Upper HN HIS 69 - HN SER 72 5.50 8 0.25 0.92 + * + +++ ++ # peak 632 # SUP 2.33 Upper HB2 CYS 56 - HN ARG+ 58 4.53 17 0.54 0.89 +++++++ +*+++++++ + # peak 656 # SUP 4.00 HN ARG+ 58 - HB2 PHE 60 # SUP 3.26 Upper HN ARG+ 58 - HB2 PHE 60 4.89 10 0.31 1.16 + + + ++ + ++* + # peak 661 # SUP 3.26 HB3 CYS 53 - HN ARG+ 58 # SUP 1.21 Upper HN GLY 47 - HA1 GLY 49 5.24 11 0.50 1.22 +++ ++ +*++++ # peak 707 # SUP 1.00 Upper HN LEU 66 - HA LYS+ 67 4.08 16 0.42 0.59 + ++++ +++++++ +*++ # peak 716 # SUP 6.47 HN LEU 66 - HA THR 68 # SUP 1.81 HB3 SER 63 - HN LEU 66 # SUP 0.22 Upper HN ARG+ 52 - HG2 ARG+ 78 4.29 13 0.59 1.48 ++++++ + + *++ ++ # peak 739 # SUP 1.21 HN ARG+ 52 - QB ALA 55 # SUP 2.00 HN ARG+ 52 - HB2 LEU 79 # SUP 0.90 Upper HN ARG+ 52 - HN CYS 53 4.10 14 0.33 0.45 +++++*+++ ++ + ++ # peak 741 # SUP 3.60 Upper QD2 LEU 45 - HN GLY 49 2.89 7 0.21 0.64 *++ + + ++ # peak 868 # SUP 2.37 Upper HN PHE 41 - HB3 LYS+ 77 4.47 9 0.29 0.74 +++ * + +++ + # peak 937 # SUP 1.87 Upper HG13 ILE 61 - HD22 ASN 65 5.34 7 0.20 0.47 + + + +++ * # peak 1057 # SUP 4.56 Upper QD1 ILE 61 - HD22 ASN 65 4.65 6 0.18 0.64 + + + *+ + # peak 1060 # SUP 3.49 HD22 ASN 65 - HG LEU 66 # SUP 2.66 Upper HE ARG+ 58 - HB ILE 61 5.22 14 0.35 0.85 +++++++ + *++++ + # peak 1173 # SUP 1.54 HG3 PRO 46 - HE ARG+ 58 # SUP 0.46 Upper HE ARG+ 58 - HN ASP- 62 4.92 11 0.34 0.88 + ++ ++ * ++ + ++ # peak 1334 # SUP 1.57 Upper HG LEU 45 - HA LEU 50 3.67 6 0.17 0.74 + + ++ *+ # peak 316 # SUP 3.75 Upper HA LEU 50 - QD2 LEU 50 3.22 9 0.28 0.82 + +++++ + * + # peak 319 # SUP 5.98 Upper HB2 PHE 60 - HB3 ASN 65 2.40 18 0.65 1.06 ++*+++++++++++++ ++ # peak 553 # SUP 3.72 Upper HB3 SER 72 - HB3 LYS+ 73 3.09 13 0.45 0.89 +* + ++++++ + + ++ # peak 638 # SUP 2.66 HA SER 72 - HB3 LYS+ 73 # SUP 3.30 HA ARG+ 71 - HB3 LYS+ 73 # SUP 1.00 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.03 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.27 Upper HG3 LYS+ 80 - HA VAL 84 3.98 16 0.41 0.67 ++ +*+++++++ +++++ # peak 868 # SUP 1.14 HG2 LYS+ 80 - HA VAL 84 # SUP 1.68 Upper HA LEU 66 - HB3 LYS+ 67 4.40 20 1.01 1.18 +++++++++++*++++++++ # peak 944 # SUP 0.02 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 Upper HD2 PRO 46 - HG LEU 50 4.18 6 0.18 0.59 ++* + + + # peak 956 # SUP 1.45 HD2 PRO 46 - HB2 ARG+ 52 # SUP 0.43 Upper HB2 ARG+ 52 - QB ALA 55 3.17 13 0.42 1.18 ++ + +* + + + +++++ # peak 1201 # SUP 3.40 HB2 ARG+ 52 - HB2 LEU 79 # SUP 0.48 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.17 Upper HA ARG+ 52 - QB ALA 55 4.92 13 0.33 0.66 +++++++*++ ++ + # peak 1210 # SUP 1.86 HA ARG+ 52 - HG2 ARG+ 78 # SUP 1.02 HA ARG+ 52 - HB2 LEU 79 # SUP 0.53 Upper HA LEU 54 - HG3 ARG+ 71 3.22 12 0.37 1.25 + +++++ + + ++*+ # peak 1349 # SUP 2.56 Upper HA LEU 79 - HA LYS+ 80 3.67 20 0.92 1.02 +++++++++++++++++++* # peak 1405 # SUP 5.20 HA LEU 79 - HA GLN 81 # SUP 2.09 Upper HA PHE 70 - HG3 ARG+ 71 4.58 11 0.42 0.94 +*+++++ + + ++ # peak 1504 # SUP 4.40 HB3 LYS+ 67 - HA PHE 70 # SUP 1.50 Upper HB3 LYS+ 67 - HB3 PHE 70 4.58 11 0.39 0.69 *+ +++ + + ++++ # peak 1507 # SUP 2.31 Upper HN HIS 69 - HA PHE 70 4.55 14 0.34 0.64 +++ +++++ * +++ ++ # peak 1514 # SUP 4.44 Upper HB2 ARG+ 58 - HB2 PHE 60 5.38 7 0.20 0.53 ++*+ ++ + # peak 1522 # SUP 3.51 HB2 CYS 56 - HB2 ARG+ 58 # SUP 1.71 Upper HA GLU- 40 - HD3 ARG+ 78 3.97 9 0.28 0.63 + + ++*++ + + # peak 1540 # SUP 2.00 Upper HA PHE 60 - HB ILE 61 4.74 14 0.36 0.63 ++++ + + ++* ++ +++ # peak 1577 # SUP 4.51 HA TYR 59 - HB ILE 61 # SUP 3.11 Upper HG12 ILE 61 - HA ASP- 62 4.82 19 0.65 0.93 +++++++++++++*+ ++++ # peak 1583 # SUP 3.81 Upper HB2 PHE 41 - HN LEU 50 3.96 10 0.30 0.79 + + ++ + + ++*+ # peak 1616 # SUP 2.82 HB3 PHE 41 - HN LEU 50 # SUP 3.31 Upper HN GLY 49 - QD1 LEU 50 4.41 6 0.19 0.91 * + + +++ # peak 1686 # SUP 4.50 Upper HB2 LEU 45 - HD2 PRO 46 4.47 9 0.19 0.41 + +++ + + ++ * # peak 1687 # SUP 5.53 Upper HB3 ASP- 42 - HB2 LEU 45 4.98 10 0.28 0.59 +++ ++* ++ ++ # peak 1705 # SUP 3.84 Upper HB2 LEU 54 - QB ALA 55 4.25 16 0.43 0.79 +++++++ ++ +*+++++ # peak 1722 # SUP 4.75 HB3 LEU 54 - QB ALA 55 # SUP 4.01 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.38 7 0.24 0.86 + + +* + + + # peak 1730 # SUP 2.48 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.61 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.23 12 0.33 0.70 + +++ +++ +++ +* # peak 1731 # SUP 3.52 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.18 Upper HG3 ARG+ 78 - HG LEU 82 4.57 10 0.29 0.68 ++ ++ + * + ++ + # peak 1734 # SUP 1.50 QD2 LEU 54 - HG3 ARG+ 78 # SUP 0.98 Upper HD2 ARG+ 58 - HB3 TYR 59 3.32 17 0.62 0.97 ++++++++++*+++ ++ + # peak 1773 # SUP 5.07 HB3 TYR 59 - HB2 PHE 60 # SUP 4.58 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.71 HB2 CYS 53 - HB3 TYR 59 # SUP 0.35 Upper HA TYR 59 - HB3 ASN 65 3.59 17 0.46 0.82 +++++++ ++ +++ +++*+ # peak 1781 # SUP 1.33 Upper HN ALA 55 - HB2 CYS 56 4.83 14 0.50 0.82 +++++ ++ *+++ +++ # peak 1826 # SUP 3.19 Angle PHI PHE 41 238.00 286.00 7 3.33 8.70 ++ + + ++ * Angle PSI PHE 41 114.00 136.00 11 6.36 13.60 + + ++* ++ +++ + Angle PSI PRO 46 122.00 150.00 7 4.05 12.99 + + ++ +* + Angle PHI HIS 51 235.00 277.00 6 4.21 13.53 ++ + * + + Angle PSI HIS 51 112.00 150.00 6 5.05 25.19 + + * ++ + Angle PSI ARG+ 52 129.00 163.00 8 4.73 25.76 *+ ++ +++ + Angle PHI CYS 53 265.00 307.00 10 4.94 13.40 + + ++ * + + +++ Angle PSI CYS 53 118.00 150.00 19 16.44 32.74 ++++++++++++++*++++ Angle PHI LEU 54 289.00 309.00 17 10.00 17.99 ++++++++*++ + +++++ Angle PHI ALA 55 283.00 303.00 8 4.08 11.47 + + + + * ++ + Angle PSI TYR 59 122.00 168.00 17 9.06 15.41 +++++++ ++*++ + ++++ Angle PHI PHE 60 220.00 256.00 12 5.99 16.04 ++++++ * +++ ++ Angle PHI ASN 65 287.00 307.00 7 3.62 8.66 + + + + *++ Angle PHI LEU 66 285.00 305.00 6 4.00 18.86 + + + +* + Angle PSI LEU 66 307.00 327.00 16 7.46 12.60 + ++++ +++++ + +*+++ Angle PHI LYS+ 67 285.00 305.00 6 3.42 14.58 + + + + * + Angle PHI HIS 69 285.00 305.00 7 4.17 14.80 * ++ + +++ Angle PSI HIS 69 311.00 331.00 15 8.42 18.08 +++ + + + ++++ ++*++ Angle PHI LYS+ 73 291.00 311.00 6 3.20 8.33 + + + ++ * Angle PHI ASP- 74 285.00 305.00 12 6.10 13.44 + ++*+ +++++ + + Angle PSI LYS+ 76 310.00 330.00 6 2.81 8.93 +++ + * + Angle PSI LYS+ 77 308.00 328.00 7 3.18 11.69 + ++ ++*+ Angle PSI ARG+ 78 312.00 332.00 8 4.92 19.14 +*+ + + ++ + Angle PHI LEU 79 285.00 305.00 8 3.03 11.40 +++ + * ++ + Angle PHI LYS+ 80 286.00 306.00 7 4.25 10.08 * + + + +++ 55 violated distance constraints. 25 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.12 +/- 1.01 A (2.16..5.14 A) Average heavy atom RMSD to mean : 3.72 +/- 1.00 A (2.73..5.77 A)