Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.61 52 39.6 0.79 44 30.0 0.53 17 200.1 15.64 2 30.85 50 42.7 0.98 40 29.6 0.64 16 186.1 14.20 3 30.89 52 40.8 0.95 42 29.2 0.57 14 187.0 18.55 4 31.32 55 43.0 0.95 49 29.4 0.46 12 172.3 14.18 5 31.47 51 42.9 1.05 52 29.9 0.45 13 181.5 20.28 6 31.64 49 42.7 0.91 50 31.0 0.54 17 198.9 13.52 7 31.84 54 44.4 0.85 43 31.8 0.49 14 181.4 14.37 8 31.88 49 39.9 0.87 49 31.1 0.49 18 225.0 15.98 9 32.46 50 40.0 0.93 49 34.7 0.49 20 202.4 15.75 10 33.32 57 43.1 1.18 43 30.8 0.54 17 194.1 14.73 11 33.45 57 44.4 0.86 48 30.1 0.61 12 161.1 16.10 12 33.47 56 43.3 0.96 41 30.1 0.46 19 238.2 19.36 13 33.54 49 41.1 0.96 43 30.7 0.54 20 231.4 17.54 14 34.00 57 42.7 0.93 42 31.4 0.56 17 229.4 31.81 15 34.44 51 40.2 1.26 43 29.1 0.83 16 210.0 21.04 16 34.45 55 43.0 0.95 50 32.9 0.54 20 211.7 15.54 17 34.73 56 44.8 0.89 41 31.2 0.50 19 231.8 19.35 18 34.93 65 44.6 0.88 43 31.9 0.53 20 249.6 17.62 19 34.96 62 47.0 1.16 44 33.1 0.57 18 202.9 22.81 20 34.98 61 46.0 1.06 45 31.2 0.54 19 190.8 15.50 Ave 32.91 54 42.8 0.97 45 31.0 0.54 17 204.3 17.69 +/- 1.59 4 2.0 0.11 4 1.4 0.08 3 23.2 4.09 Min 29.61 49 39.6 0.79 40 29.1 0.45 12 161.1 13.52 Max 34.98 65 47.0 1.26 52 34.7 0.83 20 249.6 31.81 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 ASP- 36 - HB3 ARG+ 78 4.08 13 0.32 0.67 ++++++ ++* ++ + + # peak 93 # SUP 1.64 Upper HN ASP- 36 - HD2 LYS+ 77 4.71 8 0.28 0.76 ++ + ++ *+ + # peak 94 # SUP 1.53 HN ASP- 36 - HB3 LEU 79 # SUP 0.87 Upper HN ASP- 36 - HB3 PRO 37 4.35 11 0.40 0.85 ++ +*++ + + ++ + # peak 95 # SUP 3.44 Upper HA LEU 54 - HN ALA 96 4.63 6 0.28 0.76 ++ * +++ # peak 129 # SUP 1.43 HA ALA 55 - HN ALA 96 # SUP 0.65 Upper HN PHE 60 - HB ILE 61 4.40 17 0.47 0.84 +++++*++ ++++ +++++ # peak 325 # SUP 4.81 HG3 PRO 46 - HN PHE 60 # SUP 1.07 Upper HG3 ARG+ 71 - HN LYS+ 73 4.55 6 0.26 0.60 + + +*+ + # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.20 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.35 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.02 Upper HN HIS 69 - HB3 PHE 70 4.74 12 0.39 0.95 + + ++ + *+ ++++ + # peak 491 # SUP 5.68 Upper HN HIS 69 - HZ PHE 70 4.95 19 0.41 0.53 ++++++*+++++ +++++++ # peak 495 # SUP 5.07 Upper HN LEU 82 - HB3 GLU- 85 3.65 11 0.30 0.68 + +* +++ ++ +++ # peak 532 # SUP 0.94 HG LEU 54 - HN LEU 82 # SUP 1.72 Upper HG LEU 79 - HN LYS+ 80 4.51 6 0.23 0.60 ++* ++ + # peak 550 # SUP 7.75 Upper HG3 ARG+ 78 - HN LEU 79 4.24 10 0.26 0.56 +++ +++ +*+ + # peak 582 # SUP 8.06 HG2 PRO 37 - HN LEU 79 # SUP 1.49 HG3 PRO 43 - HN LEU 79 # SUP 1.21 Upper HN LEU 79 - HG LEU 79 3.79 20 0.73 0.80 ++*+++++++++++++++++ # peak 585 # SUP 7.90 Upper HG3 ARG+ 71 - HN SER 72 4.23 6 0.25 0.54 +* + + + + # peak 626 # SUP 5.60 Upper HN SER 72 - HG3 LYS+ 73 4.89 6 0.19 0.44 + ++ + + * # peak 628 # SUP 2.97 HN SER 72 - HG3 LYS+ 76 # SUP 2.49 HG2 LYS+ 67 - HN SER 72 # SUP 1.24 HN SER 72 - HD2 LYS+ 76 # SUP 0.98 Upper HN HIS 69 - HN SER 72 5.50 6 0.21 0.42 + * + + + + # peak 632 # SUP 1.49 Upper HN GLY 47 - HA1 GLY 49 5.24 7 0.28 0.70 ++ + + + +* # peak 707 # SUP 1.90 Upper HN ARG+ 52 - HB2 LEU 79 4.28 9 0.26 0.62 + + + +++ +* + # peak 739 # SUP 6.52 Upper HB3 PHE 41 - HN ARG+ 52 4.97 12 0.31 0.95 +*+ + + + +++++ + # peak 745 # SUP 1.75 HB2 PHE 41 - HN ARG+ 52 # SUP 0.57 Upper HN CYS 53 - HB2 LEU 79 4.22 18 0.52 0.89 +++++ +++++++++*+++ # peak 755 # SUP 3.92 HN CYS 53 - QB ALA 55 # SUP 0.64 Upper HN ARG+ 78 - HG3 ARG+ 78 3.82 6 0.15 0.63 + * + + ++ # peak 767 # SUP 7.83 HG2 PRO 37 - HN ARG+ 78 # SUP 0.62 Upper HB3 ASP- 42 - HN LEU 45 5.11 7 0.22 0.60 +* + ++ ++ # peak 791 # SUP 4.23 Upper HG LEU 54 - HN ALA 55 4.63 6 0.18 0.49 * + + + ++ # peak 799 # SUP 6.60 Upper HD2 PRO 43 - HN ASP- 44 4.52 8 0.18 0.40 +*+ +++ + + # peak 842 # SUP 3.36 Upper HB3 LYS+ 67 - HN THR 68 3.79 10 0.27 0.42 +*++ + + + + ++ # peak 848 # SUP 6.57 HB3 LEU 66 - HN THR 68 # SUP 4.16 Upper HN GLY 49 - HB3 LEU 50 4.73 8 0.26 0.50 * ++ + + +++ # peak 865 # SUP 5.29 Upper HN GLY 49 - QE TYR 59 5.08 10 0.27 0.51 *++ + + + + + ++ # peak 873 # SUP 2.67 Upper HN ALA 95 - HA ALA 96 4.18 17 0.58 0.79 *+ +++ +++++++++++ + # peak 970 # SUP 1.00 Upper HA LYS+ 80 - HD3 LYS+ 80 4.30 9 0.31 0.88 ++ + ++ + +* + # peak 218 # SUP 5.25 Upper HA PHE 41 - HA LYS+ 77 3.46 15 0.54 1.18 + +++++++*+++ ++ + # peak 235 # SUP 0.02 HA PHE 41 - HA1 GLY 49 # SUP 0.02 HB3 SER 83 - HA SER 88 # SUP 0.02 HA2 GLY 97 - HA SER 100 # SUP 0.24 HA PHE 41 - HB3 SER 83 # SUP 0.02 Upper HB3 PRO 37 - HA GLU- 40 3.80 17 0.66 0.93 ++++++ +++++ *+++++ # peak 276 # SUP 0.75 Upper HA GLU- 40 - HG2 LYS+ 80 3.94 9 0.26 0.60 +++ +* ++ + + # peak 279 # SUP 1.23 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.48 HA GLU- 40 - HD2 LYS+ 80 # SUP 2.17 Upper HB3 ASP- 42 - HD3 PRO 43 4.38 6 0.20 0.42 + + *+ + + # peak 393 # SUP 4.87 Upper HB3 PRO 37 - HD2 PRO 43 3.76 11 0.36 0.77 + +++ ++ +++ +* # peak 398 # SUP 2.29 Upper HB3 PRO 37 - HD3 PRO 43 3.74 12 0.34 0.70 ++ +++++ + ++ +* # peak 408 # SUP 2.87 Upper HD3 PRO 43 - HB2 LYS+ 80 3.04 6 0.19 0.58 *++ + ++ # peak 410 # SUP 0.75 HG3 PRO 37 - HD3 PRO 43 # SUP 2.11 Upper HA SER 72 - HB3 LYS+ 73 3.22 20 0.76 0.87 +++++++*++++++++++++ # peak 638 # SUP 3.12 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.34 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.92 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.71 Upper HA GLU- 40 - HD3 LYS+ 80 4.19 13 0.42 0.98 *+ ++ ++ + ++ +++ + # peak 727 # SUP 1.44 HA ALA 39 - HD3 LYS+ 80 # SUP 0.23 Upper HA LYS+ 80 - HD3 LYS+ 80 3.98 6 0.20 0.49 +*+ + ++ # peak 729 # SUP 5.25 HA ARG+ 78 - HD3 LYS+ 80 # SUP 0.85 HD3 LYS+ 80 - HA GLN 81 # SUP 3.69 Upper HA PHE 41 - HG3 PRO 43 3.26 20 0.60 0.83 ++++++++++++*+++++++ # peak 760 # SUP 2.11 Upper QD2 LEU 54 - HA LEU 82 3.53 9 0.28 0.69 ++ + + +++ *+ # peak 1361 # SUP 4.56 Upper HN GLU- 40 - HB2 PHE 41 4.59 17 0.55 0.91 +++++++ +++*++ ++++ # peak 1618 # SUP 1.81 HN GLU- 40 - HB3 PHE 41 # SUP 2.25 Upper HD2 ARG+ 58 - HB2 TYR 59 3.27 8 0.34 0.91 + + *+++ + + # peak 1772 # SUP 5.27 HB2 CYS 53 - HB2 TYR 59 # SUP 1.70 Upper HA LEU 45 - HB2 TYR 59 5.14 7 0.24 0.59 + ++ + + * + # peak 1779 # SUP 1.81 Upper HA THR 68 - HA HIS 69 4.27 20 0.37 0.39 ++++++*+++++++++++++ # peak 1891 # SUP 4.42 Upper HA THR 68 - HB3 HIS 69 5.50 15 0.30 0.37 +++ ++++* ++++ +++ # peak 1892 # SUP 4.33 Upper HA HIS 51 - HG LEU 66 4.10 18 0.50 0.80 +++++ +++++*+++ ++++ # peak 1897 # SUP 2.48 Upper HB2 PHE 60 - QD1 LEU 66 4.34 8 0.29 0.60 + + *+ + +++ # peak 1898 # SUP 5.85 QD1 LEU 66 - HB2 HIS 69 # SUP 4.41 HB3 TYR 59 - QD1 LEU 66 # SUP 1.10 Upper HD2 ARG+ 58 - HG LEU 79 4.37 20 0.72 1.16 ++++++++++++++++++*+ # peak 1952 # SUP 3.33 HB2 TYR 59 - HG LEU 79 # SUP 3.33 Upper HD3 ARG+ 58 - HG LEU 79 4.21 20 0.74 1.26 ++++++++++++++*+++++ # peak 1988 # SUP 2.06 Upper HB3 ASP- 42 - QD2 LEU 45 4.48 14 0.41 0.73 ++ +*+++ ++ + ++++ # peak 1995 # SUP 4.95 Upper HB2 ASP- 42 - QD2 LEU 45 4.08 16 0.59 1.05 ++++*++++++ ++ +++ # peak 1996 # SUP 6.81 QD2 LEU 45 - HB3 TYR 59 # SUP 4.32 Upper QD1 LEU 45 - HD2 PRO 46 3.96 20 0.48 0.63 +++++*++++++++++++++ # peak 2055 # SUP 7.39 Upper QD1 LEU 45 - HD3 PRO 46 4.13 14 0.40 0.61 +++++ +++ ++++ * + # peak 2062 # SUP 7.21 Upper HA LEU 66 - HA HIS 69 4.82 13 0.36 0.56 + ++++ + *++ ++++ # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HN ARG+ 78 4.46 7 0.23 0.60 + ++ + *++ # peak 2185 # SUP 1.44 QD PHE 70 - HA LYS+ 73 # SUP 0.02 HN HIS 69 - HA LYS+ 73 # SUP 0.24 Upper HB3 LEU 54 - HE1 HIS 75 4.35 12 0.40 0.83 ++ ++++ +* + ++ + # peak 54 # SUP 0.56 HE1 HIS 75 - HB2 ARG+ 78 # SUP 0.36 HG3 ARG+ 71 - HE1 HIS 75 # SUP 0.24 HB3 LEU 66 - HE1 HIS 75 # SUP 0.02 Upper HD2 ARG+ 58 - QD TYR 59 3.37 11 0.35 0.74 + ++ ++ *+++++ # peak 88 # SUP 5.61 HB2 CYS 53 - QD TYR 59 # SUP 2.17 Upper QD TYR 59 - HB2 LEU 79 4.07 20 0.77 1.17 ++++++++++++++*+++++ # peak 91 # SUP 0.02 QD TYR 59 - HG2 LYS+ 77 # SUP 0.02 QB ALA 55 - QD TYR 59 # SUP 0.02 Upper QD PHE 60 - QD1 LEU 66 3.62 18 0.52 0.70 +++++++++++ ++++ *++ # peak 113 # SUP 7.01 Upper QD PHE 60 - HN ASN 65 4.29 14 0.42 0.66 + +*+ ++ + +++++ ++ # peak 116 # SUP 3.32 Upper HG LEU 66 - QD PHE 70 4.09 17 0.38 0.60 ++++++ ++++ ++++ +*+ # peak 139 # SUP 3.10 Upper QE PHE 60 - HN LEU 66 3.97 7 0.23 0.61 + + + ++ + * # peak 148 # SUP 2.83 Upper HD3 ARG+ 58 - QE PHE 60 4.94 20 0.65 0.91 ++++++++++++++++++*+ # peak 155 # SUP 2.68 Upper QE PHE 60 - QD1 LEU 66 4.09 12 0.32 0.70 +++ ++++++ ++ * # peak 158 # SUP 4.71 Upper HN LEU 66 - QE PHE 70 3.89 20 0.64 0.75 +++++++++++++*++++++ # peak 166 # SUP 0.02 HN ARG+ 58 - QE PHE 70 # SUP 0.02 Upper HA LYS+ 67 - QE PHE 70 3.11 18 0.60 0.75 +++++++*+++ ++++ +++ # peak 170 # SUP 0.02 HA PHE 70 - QE PHE 70 # SUP 0.02 HA SER 63 - QE PHE 70 # SUP 0.02 Upper HA PHE 70 - HZ PHE 70 4.87 18 0.51 0.65 ++++++*++++ ++++ +++ # peak 178 # SUP 5.09 HA LYS+ 67 - HZ PHE 70 # SUP 5.56 HA THR 68 - HZ PHE 70 # SUP 4.14 Upper HB2 PHE 60 - HZ PHE 60 4.96 14 0.38 0.60 +++++++ ++ ++ + + * # peak 188 # SUP 3.70 HZ PHE 60 - HB2 HIS 69 # SUP 0.75 HB3 TYR 59 - HZ PHE 60 # SUP 3.42 Angle PHI CYS 53 265.00 307.00 13 9.74 31.81 + +++++++ ++* + + Angle PHI LEU 54 289.00 309.00 8 4.85 12.63 *+ + +++++ Angle PHI TYR 59 206.00 254.00 9 4.87 19.47 + + + ++ * +++ Angle PSI TYR 59 122.00 168.00 6 2.87 8.69 + + ++ *+ Angle PSI PHE 60 142.00 176.00 7 3.33 10.57 * ++ + + + + Angle PHI THR 64 280.00 300.00 17 7.15 12.05 +++++ +++++ +++++ *+ Angle PSI THR 64 309.00 329.00 18 13.13 17.62 +++++++++++ ++++ *++ Angle PHI ASN 65 287.00 307.00 14 7.07 13.87 +++++ ++ + +++ +* + Angle PSI ASN 65 309.00 335.00 17 9.86 14.19 +++++++++++ *+++ + + Angle PHI LEU 66 285.00 305.00 17 9.06 16.14 +++++++++++ +*++ + + Angle PSI THR 68 309.00 329.00 16 8.72 16.73 ++ + +++++++ ++*+++ Angle PHI HIS 69 285.00 305.00 17 7.38 14.18 + ++++ +++++*++++++ Angle PHI PHE 70 266.00 302.00 17 7.49 16.33 +++ +++++ *++++++++ Angle PSI PHE 70 329.00 5.00 7 3.19 11.35 + ++ +* + + Angle PSI LYS+ 73 314.00 334.00 7 3.41 12.43 ++ + + +* + Angle PHI ASP- 74 285.00 305.00 6 3.80 9.56 + + + +* + Angle PHI LYS+ 77 285.00 305.00 7 3.51 18.55 + *+ + + + + Angle PSI LYS+ 77 308.00 328.00 11 8.50 22.81 + + + +++++++* Angle PSI ARG+ 78 312.00 332.00 9 5.36 19.35 + ++ ++ ++* + Angle PHI LEU 79 285.00 305.00 16 7.18 13.12 +++++++ ++++++* ++ Angle PHI GLU- 90 283.00 303.00 6 4.20 7.70 * + + ++ + Angle PHI ALA 95 276.00 304.00 16 5.84 8.75 ++++++ +++++++++ * 68 violated distance constraints. 22 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.59 +/- 0.13 A (0.38..0.85 A) Average heavy atom RMSD to mean : 1.18 +/- 0.12 A (1.03..1.51 A)