Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 22.70 58 41.7 0.97 13 20.0 0.47 12 140.0 19.20 2 23.33 48 41.0 1.06 20 18.1 0.35 11 132.9 17.74 3 23.47 59 42.4 0.93 19 18.3 0.43 11 159.5 17.29 4 24.10 61 44.4 0.91 18 19.6 0.47 8 131.5 18.40 5 24.12 55 43.5 1.10 15 18.7 0.53 11 147.1 18.57 6 24.15 57 40.6 0.98 21 18.9 0.43 9 136.2 11.99 7 24.70 44 41.8 1.02 25 21.2 0.44 9 136.7 17.36 8 24.80 56 43.6 0.93 22 19.6 0.43 8 124.1 18.65 9 24.98 53 41.0 0.90 29 20.6 0.45 10 154.5 18.65 10 25.09 55 42.4 1.13 24 21.2 0.39 13 160.3 20.15 11 25.19 55 43.7 1.01 16 19.4 0.50 11 152.5 12.33 12 25.28 55 42.6 0.80 22 21.9 0.49 7 151.8 18.62 13 25.95 59 44.2 0.88 22 19.1 0.41 15 157.2 17.34 14 26.13 50 40.8 0.89 31 23.6 0.49 14 169.8 19.82 15 26.06 61 43.9 0.97 19 20.5 0.45 7 119.9 11.36 16 26.28 63 44.7 1.03 27 19.2 0.45 11 136.8 15.75 17 26.37 57 43.5 0.98 20 21.4 0.49 13 166.1 12.65 18 26.80 54 42.0 1.13 31 23.7 0.43 9 129.1 18.18 19 26.82 58 46.0 0.96 12 18.2 0.41 12 166.8 17.17 20 27.08 58 46.8 1.04 30 22.5 0.48 9 147.5 18.51 Ave 25.17 56 43.0 0.98 22 20.3 0.45 11 146.0 16.99 +/- 1.23 4 1.7 0.08 6 1.7 0.04 2 14.5 2.64 Min 22.70 44 40.6 0.80 12 18.1 0.35 7 119.9 11.36 Max 27.08 63 46.8 1.13 31 23.7 0.53 15 169.8 20.15 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 HA ARG+ 94 - HN ALA 95 3.28 14 0.32 0.36 + ++++ ++* + ++ +++ # peak 55 # SUP 2.21 Upper HG3 PRO 37 - HN GLU- 40 3.59 12 0.38 0.94 + +++++++ + + *+ # peak 272 # SUP 0.99 Upper HG3 PRO 46 - HN PHE 60 4.29 8 0.26 0.59 * + + ++ + ++ # peak 325 # SUP 0.96 HN PHE 60 - HB ILE 61 # SUP 4.81 Upper HA HIS 51 - HN PHE 60 5.06 10 0.30 0.52 +* + ++++ +++ # peak 328 # SUP 0.76 Upper HN LYS+ 73 - HB3 LYS+ 77 4.44 20 0.67 1.03 +++++++++++++++*++++ # peak 407 # SUP 0.63 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.75 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.58 Upper QD2 LEU 50 - HN HIS 51 4.76 11 0.31 0.44 + + + *+ ++ ++ ++ # peak 437 # SUP 6.73 Upper HN HIS 51 - HB2 PHE 60 4.91 12 0.30 0.63 + +++ +*++++ + + # peak 439 # SUP 0.52 HN HIS 51 - HB3 TYR 59 # SUP 1.05 Upper HN HIS 69 - HB3 PHE 70 4.63 19 0.58 0.73 +++++ +++++++++++*++ # peak 491 # SUP 5.13 Upper HN HIS 69 - HZ PHE 70 4.82 20 0.54 0.87 ++++++++++++++*+++++ # peak 495 # SUP 5.04 Upper HN HIS 75 - HG2 LYS+ 77 4.82 8 0.25 1.06 * + + + ++ ++ # peak 530 # SUP 2.19 HN HIS 75 - HG2 ARG+ 78 # SUP 1.77 HG3 LYS+ 67 - HN HIS 75 # SUP 0.75 Upper HG LEU 54 - HN LEU 82 3.56 12 0.30 0.57 ++++ + + +++ + *+ # peak 532 # SUP 2.34 HN LEU 82 - HB3 GLU- 85 # SUP 0.18 Upper HG3 ARG+ 78 - HN LYS+ 80 3.82 19 0.51 0.73 +++++*+++++++++++++ # peak 551 # SUP 3.82 Upper HB3 SER 72 - HN LYS+ 76 4.87 13 0.31 0.46 ++ ++ + + +++++*+ # peak 616 # SUP 3.20 HA ARG+ 71 - HN LYS+ 76 # SUP 1.18 Upper HG3 ARG+ 71 - HN SER 72 4.12 15 0.40 0.60 +++ +++++ + + ++*++ # peak 626 # SUP 5.40 Upper HN SER 72 - HG3 LYS+ 73 4.76 6 0.22 0.44 + ++ + * + # peak 628 # SUP 2.99 HN SER 72 - HG3 LYS+ 76 # SUP 2.57 HG2 LYS+ 67 - HN SER 72 # SUP 0.75 HN SER 72 - HD2 LYS+ 76 # SUP 1.11 Upper HN HIS 69 - HN SER 72 5.46 11 0.27 0.38 ++ ++ ++ * + + + + # peak 632 # SUP 1.56 Upper HN ARG+ 58 - HG3 ARG+ 58 3.87 10 0.28 0.42 ++ + *+ ++ + + + # peak 651 # SUP 4.61 Upper HA PRO 46 - HN GLY 48 4.65 8 0.25 0.53 ++*+ ++++ # peak 696 # SUP 3.85 Upper HB2 LEU 45 - HN GLY 48 5.29 10 0.26 0.67 ++++ ++* + + + # peak 698 # SUP 4.09 Upper HN LEU 45 - HD2 PRO 46 4.51 7 0.25 0.42 + + ++ *++ # peak 786 # SUP 6.26 Upper HG LEU 54 - HN ALA 55 4.52 17 0.43 0.70 +++++ +++++++++++ * # peak 799 # SUP 6.50 Upper HN ASP- 44 - HG LEU 45 4.70 10 0.27 0.57 + + + + *++ + ++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 4.61 16 0.37 0.64 + ++++ +*++++ +++ ++ # peak 865 # SUP 5.35 Upper HN GLY 49 - QE TYR 59 4.95 12 0.33 0.62 ++ ++ ++* ++ + ++ # peak 873 # SUP 2.74 Upper HN PHE 41 - HB2 PHE 41 3.13 9 0.22 0.35 + ++ *++ +++ # peak 930 # SUP 4.03 HN PHE 41 - HB3 PHE 41 # SUP 3.75 Upper HG2 PRO 37 - HN PHE 41 4.24 7 0.18 0.50 * + + ++ ++ # peak 934 # SUP 1.17 HN PHE 41 - HG3 PRO 43 # SUP 0.44 Upper HN GLU- 91 - HG2 GLU- 93 4.01 20 0.42 0.50 ++++++++++++++++*+++ # peak 941 # SUP 1.56 Upper HN ALA 95 - HA ALA 96 4.08 12 0.31 0.36 +*+ ++++ + + +++ # peak 970 # SUP 1.00 HN ALA 92 - HA ALA 96 # SUP 0.75 Upper HB3 LEU 45 - HN GLY 48 5.16 11 0.29 0.63 + +++ +++ + *++ # peak 1478 # SUP 4.29 HN GLY 48 - HB3 LEU 50 # SUP 1.84 HN GLY 48 - HB2 LEU 50 # SUP 0.85 Upper HB3 PRO 37 - HD2 PRO 43 3.50 10 0.33 0.79 + ++ +*+++ ++ # peak 398 # SUP 3.08 Upper HB3 PRO 37 - HD3 PRO 43 3.48 9 0.25 0.80 ++ +++++ +* # peak 408 # SUP 4.42 Upper HG3 PRO 37 - HD3 PRO 43 2.83 9 0.23 0.62 ++ ++++* ++ # peak 410 # SUP 2.87 Upper HA GLU- 93 - HG2 GLU- 93 3.29 10 0.31 0.36 ++++ * ++++ + # peak 567 # SUP 3.40 HA GLU- 91 - HG2 GLU- 93 # SUP 3.58 Upper HB3 GLU- 91 - HA ALA 92 3.36 19 0.41 0.60 +++++++++*++++++++ + # peak 683 # SUP 2.15 HB3 GLU- 90 - HA ARG+ 94 # SUP 1.00 HA GLN 89 - HB3 GLU- 91 # SUP 0.66 HA GLN 89 - HB3 GLU- 90 # SUP 1.62 HB3 GLU- 90 - HA ALA 92 # SUP 0.63 Upper HD2 PRO 37 - HG3 PRO 43 2.78 19 0.78 1.05 +*+++++++++++++++ ++ # peak 762 # SUP 2.26 Upper HG LEU 45 - HB2 TYR 59 4.72 8 0.23 0.65 + * + + + +++ # peak 822 # SUP 1.41 HG LEU 45 - HD2 ARG+ 52 # SUP 0.25 Upper HG LEU 45 - QD2 LEU 50 3.65 17 0.50 0.81 +++++++*+ + +++++++ # peak 1260 # SUP 3.00 Upper HG LEU 45 - QD1 LEU 50 3.50 10 0.34 0.59 +* + + + ++++ + # peak 1341 # SUP 3.00 Upper HA ARG+ 78 - HG2 ARG+ 78 3.43 7 0.17 0.46 + ++ *+ + + # peak 1458 # SUP 4.96 HA LEU 54 - HG2 ARG+ 78 # SUP 4.52 HA LEU 54 - QB ALA 55 # SUP 5.01 HG2 LYS+ 77 - HA ARG+ 78 # SUP 2.95 Upper HA LEU 54 - HD3 ARG+ 78 3.90 6 0.23 0.71 +++ + * + # peak 1460 # SUP 2.93 HA ARG+ 78 - HD3 ARG+ 78 # SUP 5.64 HA ALA 55 - HD3 ARG+ 78 # SUP 0.44 Upper HN HIS 69 - HA PHE 70 4.41 20 0.64 0.67 +++++++++++++++++*++ # peak 1514 # SUP 5.73 Upper HA TYR 87 - HB3 GLU- 91 3.97 7 0.17 0.57 ++ + + + + * # peak 1534 # SUP 2.45 HA TYR 87 - HB3 GLU- 90 # SUP 0.23 Upper HN LEU 54 - HG LEU 54 4.14 12 0.31 0.45 + +++* + +++ ++ + # peak 1608 # SUP 6.33 Upper HB3 PHE 41 - HN LEU 50 3.84 9 0.31 0.58 + + + ++++ +* # peak 1616 # SUP 2.25 HB2 PHE 41 - HN LEU 50 # SUP 2.35 Upper HD2 PRO 37 - HB3 LEU 79 4.36 6 0.20 0.71 + +* + + + # peak 1656 # SUP 1.15 HA LYS+ 76 - HB3 LEU 79 # SUP 1.50 Upper HD2 PRO 37 - HB2 LEU 79 4.66 10 0.26 0.63 ++ ++ + +++ +* # peak 1657 # SUP 2.31 HA LYS+ 76 - HB2 LEU 79 # SUP 1.87 Upper HB3 PHE 60 - HB2 ASN 65 4.32 16 0.40 0.68 + +++ *+++++++ + +++ # peak 1699 # SUP 2.92 Upper HA LEU 45 - HB2 TYR 59 4.78 12 0.36 0.93 *+ ++ + +++ ++ ++ # peak 1779 # SUP 2.80 Upper HN GLU- 90 - HG2 GLU- 93 3.82 20 0.54 0.62 +++++++++*++++++++++ # peak 1840 # SUP 1.70 Upper HA THR 68 - HA HIS 69 3.97 20 0.69 0.71 +++++++++++*++++++++ # peak 1891 # SUP 4.40 Upper HA THR 68 - HB3 HIS 69 5.37 20 0.36 0.47 ++++++++++++++++*+++ # peak 1892 # SUP 4.45 Upper HA HIS 51 - HG LEU 66 3.81 14 0.32 0.56 ++ *+ +++ +++ + +++ # peak 1897 # SUP 2.51 Upper HN LEU 66 - HG LEU 66 4.13 13 0.31 0.42 + ++ + *+ +++ ++ ++ # peak 1900 # SUP 7.64 Upper HN LYS+ 77 - HG LEU 79 4.42 9 0.25 0.58 + ++ +*+ +++ # peak 1920 # SUP 1.04 HE1 HIS 75 - HG LEU 79 # SUP 0.65 Upper HA SER 63 - HG LEU 66 4.17 16 0.43 1.02 +++++ *+++ +++ + +++ # peak 1967 # SUP 4.15 Upper HD3 ARG+ 78 - HG LEU 79 3.92 7 0.24 0.69 + * ++ ++ + # peak 1988 # SUP 4.35 Upper QD2 LEU 45 - HA2 GLY 49 4.25 15 0.54 1.13 + ++++++ *+++ + + ++ # peak 1998 # SUP 2.64 Upper HN ALA 55 - HB3 CYS 56 4.89 8 0.25 0.52 + + ++ + +* + # peak 2010 # SUP 4.14 HB3 CYS 56 - HE1 HIS 75 # SUP 0.66 Upper HB2 CYS 56 - HB2 ARG+ 58 4.84 10 0.26 0.48 ++ ++ ++ ++ + * # peak 2020 # SUP 3.37 Upper HN LYS+ 77 - HG3 ARG+ 78 4.22 12 0.36 0.80 ++ *++ + ++++++ # peak 2045 # SUP 4.23 HG3 PRO 43 - HN ASP- 44 # SUP 4.04 HG2 PRO 37 - HN ASP- 44 # SUP 1.49 Upper QD1 LEU 45 - HD3 PRO 46 3.84 6 0.23 0.85 + + + + *+ # peak 2062 # SUP 7.21 Upper HA1 GLY 47 - HA ILE 61 3.94 9 0.31 0.69 + ++ + +*++ + # peak 2077 # SUP 1.23 HA1 GLY 47 - HA1 GLY 49 # SUP 2.19 Upper HA LEU 66 - HA HIS 69 4.49 20 0.62 0.90 ++++++++++++++*+++++ # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HN ARG+ 78 4.15 9 0.30 0.50 ++ *+ + ++++ # peak 2185 # SUP 1.86 QD PHE 70 - HA LYS+ 73 # SUP 0.02 Upper HE1 HIS 75 - HA ARG+ 94 4.84 8 0.29 0.90 + + * + ++ + + # peak 49 # SUP 0.75 HB2 SER 72 - HE1 HIS 75 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HD2 ARG+ 58 - QD TYR 59 3.37 12 0.32 0.57 ++ ++ +++++ + +* # peak 88 # SUP 4.78 HB2 CYS 53 - QD TYR 59 # SUP 2.67 Upper QE PHE 60 - HN LEU 66 3.97 14 0.34 0.47 + +++ + ++++++ ++* # peak 148 # SUP 3.23 Upper HB2 CYS 53 - QE PHE 60 3.86 8 0.27 0.56 + ++ +* +++ # peak 152 # SUP 2.96 HD2 ARG+ 58 - QE PHE 60 # SUP 4.61 Upper QE PHE 60 - HG LEU 66 4.12 10 0.32 0.51 +++ + ++ + * ++ # peak 157 # SUP 4.04 QE PHE 60 - QD1 ILE 61 # SUP 4.51 Upper HN LEU 66 - QE PHE 70 3.89 20 0.82 1.10 ++++*+++++++++++++++ # peak 166 # SUP 0.02 HN ARG+ 58 - QE PHE 70 # SUP 0.02 Upper HA2 GLY 49 - QE TYR 59 4.15 12 0.36 0.80 +* + + +++++ +++ # peak 220 # SUP 3.59 Upper QD1 LEU 50 - QE TYR 59 4.52 6 0.21 0.64 + +++* + # peak 227 # SUP 1.96 QE TYR 59 - HG LEU 66 # SUP 0.74 QE TYR 59 - QD2 LEU 82 # SUP 0.02 Upper QD1 LEU 45 - QE TYR 59 3.88 12 0.33 0.68 + ++++ +++ + +*+ # peak 228 # SUP 2.00 Angle PSI HIS 51 112.00 150.00 6 3.77 10.46 + + ++* + Angle PHI LYS+ 67 285.00 305.00 16 6.14 9.55 +++++ ++*+ +++ + +++ Angle PSI THR 68 309.00 329.00 20 16.58 20.15 +++++++++*++++++++++ Angle PHI PHE 70 266.00 302.00 11 5.90 12.33 + ++++ +* + + ++ Angle PHI LYS+ 73 291.00 311.00 10 4.61 7.47 + +++ ++ ++ +* Angle PSI LYS+ 73 314.00 334.00 6 3.25 8.67 *+ + + + + Angle PHI ASP- 74 285.00 305.00 15 7.25 11.38 ++++* ++ + ++++ +++ Angle PHI HIS 75 286.00 306.00 7 4.97 12.47 +* + ++ + + Angle PHI ARG+ 78 287.00 307.00 9 4.27 10.39 + ++ +++ +* + Angle PHI LEU 79 285.00 305.00 12 6.38 13.82 +++ + +++ * ++++ Angle PSI LEU 79 310.00 330.00 12 5.21 8.84 ++ + +++ + *+ + ++ Angle PHI LEU 82 271.00 301.00 14 6.47 10.14 +++ + + + +++ ++++* Angle PSI GLU- 90 311.00 331.00 6 3.50 7.88 +++ + + * Angle PHI GLU- 91 273.00 305.00 9 4.52 11.32 + +++ + + ++ * 73 violated distance constraints. 14 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.57 +/- 0.15 A (0.31..0.93 A) Average heavy atom RMSD to mean : 1.23 +/- 0.16 A (0.94..1.64 A)