Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.03 58 20.6 0.96 12 14.0 0.45 10 127.9 18.67 2 14.86 66 23.2 1.05 10 11.6 0.35 8 98.6 15.07 3 15.10 60 20.8 0.93 13 15.5 0.50 13 146.0 20.07 4 15.20 66 22.0 0.92 14 14.8 0.47 14 152.0 18.72 5 15.25 62 21.0 0.98 17 15.0 0.49 12 148.2 16.41 6 15.26 66 21.5 0.95 12 14.6 0.45 10 134.7 17.55 7 15.31 70 22.7 0.94 17 14.1 0.54 8 133.3 17.32 8 15.85 72 23.8 1.00 14 13.7 0.46 12 150.0 18.80 9 16.05 69 23.9 1.08 12 13.7 0.51 5 97.7 16.29 10 16.10 64 23.3 0.95 14 15.7 0.41 12 146.9 14.56 11 16.17 71 23.5 1.07 14 14.9 0.39 13 151.2 17.12 12 16.32 64 22.0 1.03 10 14.2 0.55 9 155.8 19.05 13 16.74 67 22.6 0.82 15 15.1 0.51 14 177.7 19.89 14 16.62 71 23.9 1.08 13 14.0 0.52 8 118.4 16.10 15 16.68 68 24.3 1.11 12 13.1 0.39 9 130.5 15.42 16 16.75 74 24.7 0.99 22 16.5 0.40 15 143.0 14.21 17 16.86 70 23.4 0.83 17 16.4 0.56 11 137.1 17.43 18 17.12 63 22.1 1.05 16 15.9 0.48 11 164.7 18.61 19 17.18 74 24.8 0.91 13 15.3 0.58 11 146.3 17.44 20 17.20 66 22.5 0.88 16 17.5 0.46 13 175.3 22.34 Ave 16.03 67 22.8 0.98 14 14.8 0.47 11 141.8 17.55 +/- 0.87 4 1.2 0.08 3 1.3 0.06 2 20.4 1.98 Min 14.03 58 20.6 0.82 10 11.6 0.35 5 97.7 14.21 Max 17.20 74 24.8 1.11 22 17.5 0.58 15 177.7 22.34 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 4.33 15 0.16 0.40 + +++ ++ *+++ +++++ # peak 242 # SUP 2.79 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 70 - HG3 ARG+ 71 4.74 7 0.08 0.19 + + + + + *+ # peak 247 # SUP 3.95 HB3 LEU 66 - HN PHE 70 # SUP 2.54 Upper HN PHE 60 - HN ASN 65 5.50 18 0.29 0.52 +++++++*+++ +++++++ # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 4.70 10 0.20 0.57 + * + +++ +++ + # peak 325 # SUP 5.22 HG3 PRO 46 - HN PHE 60 # SUP 1.19 Upper HG3 ARG+ 71 - HN LYS+ 73 4.87 20 0.34 1.08 +++++++++++++*++++++ # peak 407 # SUP 2.02 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.27 Upper HN ASN 65 - HD22 ASN 65 4.52 17 0.39 0.68 +++++++ +++++++++* # peak 417 # SUP 5.59 Upper HN HIS 51 - HB2 PHE 60 5.50 11 0.13 0.48 * ++++ + + + +++ # peak 441 # SUP 1.90 HB3 PHE 41 - HN HIS 51 # SUP 1.18 HB2 PHE 41 - HN HIS 51 # SUP 1.82 Upper HB3 TYR 59 - HN ILE 61 4.88 20 0.28 0.48 ++++++++++++++++++*+ # peak 461 # SUP 3.83 HN ILE 61 - HB2 HIS 69 # SUP 0.50 Upper HB2 CYS 53 - HN ALA 57 5.18 8 0.07 0.35 + + + + ++ +* # peak 477 # SUP 2.03 Upper HN HIS 75 - HB3 LYS+ 76 3.92 15 0.13 0.25 +++++ ++ + * ++++++ # peak 519 # SUP 5.10 HN HIS 75 - HB3 LYS+ 77 # SUP 4.52 Upper HG3 ARG+ 78 - HN LYS+ 80 4.19 20 0.81 1.05 +*++++++++++++++++++ # peak 551 # SUP 2.85 Upper HB3 ASN 65 - HN LYS+ 67 5.25 11 0.10 0.23 + ++ ++ +++ ++* # peak 569 # SUP 3.05 HB2 PHE 60 - HN LYS+ 67 # SUP 0.52 Upper HN LEU 79 - HG LEU 79 4.05 6 0.08 0.37 + ++ ++ * # peak 585 # SUP 7.82 Upper HG LEU 45 - HN LEU 50 4.25 6 0.08 0.38 + + +*+ + # peak 594 # SUP 5.30 Upper HN LEU 50 - HB3 ARG+ 52 5.37 9 0.17 0.75 ++ ++ ++ ++* # peak 602 # SUP 0.57 Upper HN GLY 48 - HN LEU 50 5.50 6 0.09 0.52 ++ ++ * + # peak 603 # SUP 2.31 HN ASP- 42 - HN LEU 50 # SUP 0.75 Upper HN SER 72 - HA HIS 75 5.50 7 0.09 0.29 + + + +*+ + # peak 634 # SUP 2.71 Upper HB3 CYS 53 - HN ARG+ 58 5.22 14 0.16 0.35 +++ +++ + + +++ +*+ # peak 661 # SUP 1.12 HN ARG+ 58 - HB2 PHE 60 # SUP 3.24 Upper HN GLY 48 - HA1 GLY 49 4.70 6 0.07 0.36 *++ + + + # peak 694 # SUP 2.92 Upper HN LEU 66 - HA LYS+ 67 4.36 20 0.32 0.42 +++++++*++++++++++++ # peak 716 # SUP 8.42 HB3 SER 63 - HN LEU 66 # SUP 0.91 HN LEU 66 - HA THR 68 # SUP 1.92 Upper HN ARG+ 52 - QD2 LEU 82 4.43 6 0.07 0.55 * + + + + + # peak 737 # SUP 0.74 QD1 LEU 50 - HN ARG+ 52 # SUP 1.43 Upper HN ARG+ 52 - HA PHE 60 5.06 6 0.09 0.42 +*++ + + # peak 746 # SUP 2.31 HN ARG+ 52 - HA TYR 59 # SUP 1.29 Upper HN ARG+ 52 - QD TYR 59 5.43 14 0.20 0.62 + ++++ +++ ++ +*++ # peak 748 # SUP 3.19 Upper HN ARG+ 52 - QD2 LEU 79 5.50 9 0.07 0.31 + + ++ ++ * ++ # peak 749 # SUP 0.74 Upper HN CYS 53 - HB2 LEU 79 4.52 7 0.10 0.57 + + +*+ + + # peak 755 # SUP 1.48 HN CYS 53 - QB ALA 55 # SUP 1.43 Upper HN CYS 53 - HN ARG+ 58 4.76 7 0.07 0.39 + + + +*++ # peak 757 # SUP 0.99 Upper HG3 ARG+ 52 - HN CYS 53 5.09 7 0.14 0.57 ++*+ + ++ # peak 762 # SUP 4.90 Upper HA PRO 43 - HN LEU 45 5.07 13 0.21 0.49 +*+++++ ++ ++ ++ # peak 789 # SUP 1.89 Upper HN TYR 59 - HB2 PHE 60 5.12 20 0.62 1.11 ++++++++++++++*+++++ # peak 821 # SUP 5.32 Upper HN GLY 49 - HB3 LEU 50 5.06 9 0.13 0.68 + ++ ++ + *+ + # peak 865 # SUP 4.70 Upper HA PRO 46 - HN GLY 49 5.50 9 0.14 0.75 + + ++ + + *+ + # peak 871 # SUP 2.19 Upper HB3 TYR 59 - HN ASP- 62 5.02 7 0.08 0.23 + ++ + *++ # peak 881 # SUP 3.36 HB2 PHE 60 - HN ASP- 62 # SUP 5.81 Upper HA TYR 59 - HN ASP- 62 5.43 19 0.35 0.47 ++++++++++++ +++*+++ # peak 887 # SUP 1.99 Upper HN VAL 84 - HN GLU- 85 4.26 9 0.07 0.16 + + + *+ ++ ++ # peak 901 # SUP 3.95 Upper HA GLU- 40 - HN PHE 41 3.43 9 0.09 0.22 + ++++* + ++ # peak 931 # SUP 3.12 Upper HN PHE 41 - HG3 ARG+ 78 4.65 7 0.09 0.29 + + + +*+ + # peak 934 # SUP 2.45 Upper HN HIS 69 - HZ PHE 70 5.29 9 0.11 0.33 + + + *++++ + # peak 1234 # SUP 4.21 Upper HN GLU- 40 - HN LEU 79 5.30 13 0.20 0.60 + ++++ + ++* + +++ # peak 1292 # SUP 0.96 Upper HN ASN 65 - HB3 LEU 66 5.50 9 0.15 0.38 + +++ + ++* + # peak 1512 # SUP 5.23 HN ASN 65 - HB3 LYS+ 67 # SUP 0.99 Upper HA LYS+ 80 - HD3 LYS+ 80 4.31 6 0.08 0.38 + + + *+ + # peak 218 # SUP 5.35 HG3 LYS+ 76 - HA LYS+ 80 # SUP 0.72 Upper HA GLU- 40 - HG3 ARG+ 78 3.35 18 0.27 0.83 ++ +++++++++++++*+ + # peak 277 # SUP 4.66 Upper HA GLU- 40 - HD2 LYS+ 80 3.95 10 0.11 0.32 ++ * + +++ +++ # peak 279 # SUP 1.83 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.87 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.97 Upper HA LEU 50 - QD2 LEU 50 3.36 6 0.12 0.63 + ++ *+ + # peak 319 # SUP 5.98 Upper QD1 LEU 54 - HB3 LEU 66 3.40 13 0.19 0.57 *+ ++++++++ ++ + # peak 522 # SUP 4.65 Upper QD2 LEU 54 - HB3 LEU 66 3.58 16 0.33 0.62 +++++ ++++*++ ++ ++ # peak 523 # SUP 5.48 Upper HB3 SER 72 - HB3 LYS+ 73 3.23 20 0.32 0.44 ++++++++++++++++*+++ # peak 638 # SUP 3.42 HA SER 72 - HB3 LYS+ 73 # SUP 3.39 Upper HA LYS+ 80 - HD3 LYS+ 80 3.99 6 0.06 0.21 + ++ * + + # peak 729 # SUP 5.35 HA ARG+ 78 - HD3 LYS+ 80 # SUP 0.62 HD3 LYS+ 80 - HA GLN 81 # SUP 3.26 HD3 LYS+ 67 - HB THR 68 # SUP 1.57 Upper HD3 PRO 46 - HG LEU 50 5.50 6 0.11 0.57 + ++ + *+ # peak 955 # SUP 1.74 HD3 PRO 46 - HB2 ARG+ 52 # SUP 0.36 Upper HD2 PRO 46 - HG LEU 50 4.37 18 0.39 1.05 +++++++++++++ ++ *++ # peak 956 # SUP 1.87 HD2 PRO 46 - HB2 ARG+ 52 # SUP 0.42 Upper HB2 PHE 60 - HB3 ASN 65 2.72 18 0.38 0.61 +++++++*++ +++ +++++ # peak 1090 # SUP 2.94 Upper HG LEU 54 - HB3 LEU 66 3.41 6 0.13 0.79 + + + ++ * # peak 1110 # SUP 5.48 Upper HG LEU 45 - HB3 LEU 50 3.32 11 0.26 0.86 + +* ++++ ++ ++ # peak 1256 # SUP 6.45 Upper HG LEU 45 - QD2 LEU 50 3.94 8 0.14 0.43 *+ + + + +++ # peak 1260 # SUP 4.71 Upper HG LEU 45 - QD1 LEU 50 4.23 7 0.10 0.47 + + *+ + ++ # peak 1341 # SUP 4.92 Upper HA LEU 54 - HB3 LEU 66 3.37 18 0.43 0.81 ++ ++++ ++++++++++*+ # peak 1349 # SUP 6.85 Upper HA LEU 79 - HA LYS+ 80 3.84 20 0.79 0.82 ++++++++*+++++++++++ # peak 1405 # SUP 5.28 HA LEU 79 - HA GLN 81 # SUP 1.71 Upper HA SER 72 - HB3 SER 72 2.50 11 0.10 0.16 ++ *++ + + ++ ++ # peak 1431 # SUP 2.46 HA ARG+ 71 - HA SER 72 # SUP 2.54 Upper HA PHE 70 - HG3 ARG+ 71 4.79 6 0.07 0.38 + + * +++ # peak 1504 # SUP 4.74 HB3 LEU 66 - HA PHE 70 # SUP 1.92 Upper HB3 LYS+ 67 - HB3 PHE 70 4.79 15 0.23 0.61 ++ ++ ++++*++++ ++ # peak 1507 # SUP 2.12 HB3 LEU 66 - HB3 PHE 70 # SUP 2.40 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.48 Upper HN HIS 69 - HA PHE 70 4.76 20 0.34 0.46 ++++++++++++++*+++++ # peak 1514 # SUP 5.35 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 6 0.07 0.24 + + *+ + + # peak 1529 # SUP 4.10 Upper HA PHE 60 - HB ILE 61 4.95 6 0.13 0.76 + * +++ + # peak 1577 # SUP 4.22 HA TYR 59 - HB ILE 61 # SUP 2.35 Upper HG12 ILE 61 - HA ASP- 62 5.04 6 0.12 0.70 + + + + *+ # peak 1583 # SUP 4.35 Upper HG12 ILE 61 - HA ASN 65 5.11 14 0.23 0.52 +++++ + +++++ *++ # peak 1584 # SUP 1.13 Upper HN ILE 61 - HG13 ILE 61 4.24 15 0.13 0.24 +++++++ +++ + + ++* # peak 1590 # SUP 8.11 Upper HN GLU- 40 - HB2 PHE 41 4.61 12 0.16 0.50 + +++ ++ + ++ +*+ # peak 1618 # SUP 1.66 HN GLU- 40 - HB3 PHE 41 # SUP 2.17 Upper HN ALA 55 - HB3 LEU 66 4.59 17 0.27 0.75 +*+++ +++++ +++++++ # peak 1638 # SUP 4.47 Upper HB3 LEU 66 - HA LYS+ 67 4.31 20 0.57 0.72 +++++++++++*++++++++ # peak 1644 # SUP 7.75 Upper HB2 LEU 66 - HA LYS+ 67 4.62 7 0.08 0.25 ++ * + + + + # peak 1646 # SUP 7.68 HB3 SER 63 - HB2 LEU 66 # SUP 0.48 Upper HB3 ASP- 42 - HB2 LEU 45 5.20 7 0.11 0.46 + + + * +++ # peak 1705 # SUP 4.74 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.42 9 0.13 0.50 + + +++++ +* # peak 1731 # SUP 3.16 Upper HB2 ARG+ 52 - HB2 TYR 59 5.19 11 0.20 0.66 ++ + + ++ *++ + + # peak 1767 # SUP 2.55 Upper HB2 ARG+ 52 - HB3 TYR 59 5.09 15 0.33 0.95 ++ + + +*+++++++ ++ # peak 1768 # SUP 3.83 HB3 ASP- 44 - HG LEU 50 # SUP 0.81 Upper HD2 ARG+ 58 - HB2 TYR 59 3.28 14 0.31 0.54 + *++++++ +++ ++ + # peak 1772 # SUP 5.56 HB2 TYR 59 - HB2 PHE 60 # SUP 4.49 Upper HN PHE 60 - HB3 ASN 65 3.98 20 0.77 1.07 ++++++++++*+++++++++ # peak 1787 # SUP 1.60 Upper HB2 PHE 41 - HG2 ARG+ 78 5.45 11 0.17 0.68 + + +++ ++*++ + # peak 1835 # SUP 1.72 HB3 PHE 41 - HG2 ARG+ 78 # SUP 1.77 HB2 PHE 41 - HG2 LYS+ 77 # SUP 1.34 HB3 PHE 41 - HG2 LYS+ 77 # SUP 1.32 Upper QD2 LEU 45 - HB3 LEU 50 3.80 8 0.13 0.54 + * ++ + ++ + # peak 1893 # SUP 3.24 Upper QD2 LEU 45 - QE TYR 59 4.61 12 0.18 0.53 ++++++++ + + * + # peak 1905 # SUP 2.00 Upper QD2 LEU 45 - QD TYR 59 5.46 14 0.30 0.75 ++++ +++ ++ + ++ * + # peak 1906 # SUP 2.31 Upper HE1 HIS 69 - QD PHE 70 4.19 12 0.09 0.35 + ++++++ + * +++ # peak 42 # SUP 1.95 HN HIS 69 - HE1 HIS 69 # SUP 4.89 Upper HA2 GLY 49 - QD TYR 59 4.14 8 0.10 0.48 ++ + + + *++ # peak 86 # SUP 2.00 Upper HD2 ARG+ 58 - QD TYR 59 3.70 6 0.10 0.61 + *+ ++ + # peak 88 # SUP 6.36 QD TYR 59 - HB2 PHE 60 # SUP 4.51 Upper HB3 TYR 59 - QD PHE 60 4.00 8 0.13 0.43 ++ + + + ++* # peak 109 # SUP 6.37 QD PHE 60 - HB2 HIS 69 # SUP 0.90 Upper QD PHE 60 - QD1 LEU 66 3.98 9 0.22 0.84 ++ *+ + +++ + # peak 113 # SUP 3.89 Upper HB3 CYS 53 - QD PHE 70 4.93 6 0.08 0.40 + ++ ++* # peak 136 # SUP 2.36 HB2 PHE 60 - QD PHE 70 # SUP 0.84 Upper HG LEU 66 - QD PHE 70 4.50 7 0.12 0.41 + + *++ ++ # peak 139 # SUP 2.61 Upper QD PHE 70 - QD2 LEU 79 4.87 6 0.07 0.25 + +* ++ + # peak 140 # SUP 1.79 Upper QD1 LEU 66 - QD PHE 70 4.48 17 0.24 0.47 + +++++ +++++*+++++ # peak 141 # SUP 4.49 Upper HB3 TYR 59 - QE PHE 60 4.70 19 0.46 0.82 +++++*++++ +++++++++ # peak 154 # SUP 6.78 QE PHE 60 - HB2 HIS 69 # SUP 1.21 Upper QE PHE 60 - HG LEU 66 4.53 15 0.18 0.36 +++++ +++ ++++ ++* # peak 157 # SUP 2.33 QE PHE 60 - QD1 ILE 61 # SUP 3.74 Upper HN LEU 66 - QE PHE 70 4.28 20 0.55 1.08 ++++++++*+++++++++++ # peak 166 # SUP 3.80 Upper HA LYS+ 67 - QE PHE 70 3.42 8 0.17 0.64 + + * + + +++ # peak 170 # SUP 6.42 Upper QD1 LEU 50 - QE TYR 59 4.97 8 0.14 0.57 + + + + * +++ # peak 227 # SUP 2.25 Upper QD1 LEU 45 - QE TYR 59 4.26 13 0.23 0.73 + + ++ ++++++++ * # peak 228 # SUP 0.75 Upper HB2 PHE 60 - HZ PHE 60 5.38 15 0.14 0.26 +*++++++++ + ++++ # peak 255 # SUP 3.89 HB3 CYS 53 - HZ PHE 60 # SUP 0.35 Angle PHI PHE 41 238.00 286.00 11 4.95 11.08 *++ ++ + + + +++ Angle PSI HIS 51 112.00 150.00 11 5.58 12.68 ++ +++ + + + ++* Angle PHI CYS 53 265.00 307.00 7 4.39 16.13 *+ + + + + + Angle PHI LEU 54 289.00 309.00 11 5.42 10.75 + ++* + +++ ++ + Angle PSI ARG+ 58 142.00 170.00 20 17.16 22.34 +++++++++++++++++++* Angle PHI PHE 60 220.00 256.00 12 6.52 14.32 ++ + + ++*+ +++ + Angle PSI PHE 60 142.00 176.00 10 5.48 19.41 + ++++ +* + ++ Angle PSI THR 64 309.00 329.00 15 6.60 10.47 +++++++ *+ + + ++++ Angle PSI ASN 65 309.00 335.00 10 4.81 7.94 + ++ ++ + ++ + * Angle PHI LEU 66 285.00 305.00 17 6.52 9.91 + ++++++ +++ ++++*++ Angle PHI PHE 70 266.00 302.00 6 3.37 9.35 + + * +++ Angle PSI LYS+ 76 310.00 330.00 12 6.29 13.43 + ++++ + + ++++* Angle PHI LYS+ 77 285.00 305.00 11 5.85 12.71 + +++ + + ++++* Angle PSI LEU 79 310.00 330.00 19 9.31 15.42 ++++++++++++++*++++ 95 violated distance constraints. 14 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.29 +/- 0.26 A (0.93..1.86 A) Average heavy atom RMSD to mean : 1.85 +/- 0.25 A (1.58..2.59 A)