Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.41 40 11.5 0.59 8 10.0 0.31 11 145.6 11.95 2 7.82 36 11.4 0.66 11 10.8 0.43 10 128.4 10.56 3 7.91 39 12.5 0.74 9 10.6 0.45 8 115.2 8.99 4 7.99 38 12.5 0.67 8 10.1 0.32 7 109.6 9.97 5 8.38 38 12.0 0.60 10 10.4 0.48 5 104.9 13.47 6 8.61 43 12.9 0.73 10 11.7 0.47 13 132.2 13.48 7 8.69 42 13.0 0.69 9 11.9 0.38 10 135.0 13.40 8 8.87 45 13.0 0.83 10 11.0 0.50 9 129.6 13.29 9 8.91 45 13.6 0.77 11 11.2 0.40 6 119.9 12.53 10 8.93 58 14.0 0.72 12 13.5 0.53 8 126.2 13.35 11 9.22 44 13.8 0.73 11 12.1 0.47 6 114.4 10.39 12 9.23 58 16.0 0.75 9 12.1 0.42 14 148.9 11.34 13 9.35 44 14.4 1.03 10 11.2 0.42 7 116.8 12.02 14 9.49 39 11.8 0.67 16 13.1 0.47 8 136.7 21.33 15 10.09 51 14.0 0.83 14 13.6 0.45 9 151.9 15.19 16 10.16 45 14.2 1.00 14 13.3 0.39 9 117.0 15.82 17 10.26 36 12.4 0.73 17 13.3 0.60 10 120.1 11.00 18 10.39 50 14.0 0.73 16 13.2 0.44 8 139.6 15.42 19 10.47 50 16.3 0.83 14 12.4 0.29 11 142.6 9.73 20 10.55 42 12.1 0.75 16 13.7 0.60 11 163.7 22.18 Ave 9.14 44 13.3 0.75 12 12.0 0.44 9 129.9 13.27 +/- 0.94 6 1.3 0.11 3 1.2 0.08 2 15.2 3.39 Min 7.41 36 11.4 0.59 8 10.0 0.29 5 104.9 8.99 Max 10.55 58 16.3 1.03 17 13.7 0.60 14 163.7 22.18 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 HN PHE 60 - QE PHE 60 5.27 13 0.15 0.32 ++++* ++ + ++++ + # peak 319 # SUP 4.90 Upper HN HIS 51 - HB2 PHE 60 5.50 18 0.18 0.37 +++++ +++++*+++++++ # peak 441 # SUP 2.81 Upper HN HIS 75 - HB3 LYS+ 76 3.97 10 0.13 0.23 +++ ++ + + +*+ # peak 519 # SUP 6.48 HN HIS 75 - HB3 LYS+ 77 # SUP 3.97 Upper HG3 LYS+ 76 - HN LYS+ 80 5.19 6 0.06 0.21 ++* + ++ # peak 549 # SUP 1.55 HD3 LYS+ 76 - HN LYS+ 80 # SUP 1.03 Upper HG3 ARG+ 78 - HN LYS+ 80 4.24 20 0.36 0.51 ++++++++++*+++++++++ # peak 551 # SUP 3.62 Upper QD1 LEU 54 - HN LYS+ 67 4.92 13 0.18 0.43 +++ ++ + +++ +* + + # peak 567 # SUP 0.75 Upper QB ALA 57 - HN LEU 79 4.05 20 0.41 0.57 ++++++++++++++++++*+ # peak 578 # SUP 0.71 HG2 LYS+ 77 - HN LEU 79 # SUP 2.70 Upper HN LEU 79 - HG2 LYS+ 80 4.20 19 0.39 0.59 ++++++++++++++ *++++ # peak 588 # SUP 5.33 HN LEU 79 - HG3 LYS+ 80 # SUP 5.92 HN LEU 79 - HD2 LYS+ 80 # SUP 4.99 Upper HN ARG+ 52 - HN CYS 53 4.43 16 0.11 0.17 ++ ++*++++ +++ ++++ # peak 741 # SUP 4.61 Upper HN CYS 53 - QE PHE 60 4.75 7 0.08 0.48 ++ + + + * + # peak 758 # SUP 2.23 Upper HN ARG+ 78 - HG3 ARG+ 78 4.14 12 0.09 0.20 ++ + *++ + ++++ + # peak 767 # SUP 7.57 Upper HN LEU 45 - HG LEU 45 4.58 7 0.07 0.24 ++ + *+ ++ # peak 785 # SUP 7.00 Upper HN ALA 55 - HN ALA 57 5.19 15 0.20 0.47 ++++ +++++ + ++++ * # peak 801 # SUP 3.31 Upper HA PRO 46 - HN GLY 49 5.50 7 0.07 0.38 + * + + ++ + # peak 871 # SUP 2.07 Upper HN HIS 69 - HZ PHE 70 5.35 20 0.30 0.43 +++++++++*++++++++++ # peak 1234 # SUP 4.12 Upper QD2 LEU 54 - HN LEU 66 4.86 8 0.11 0.67 +++ + *+ + + # peak 1518 # SUP 2.38 Upper HA LEU 54 - HG3 ARG+ 78 3.38 8 0.13 0.75 ++ *+ ++ ++ # peak 238 # SUP 2.09 HA GLN 81 - HB3 GLU- 90 # SUP 0.08 Upper QD1 LEU 54 - HB3 LEU 66 3.91 8 0.17 0.68 + + ++ ++ + * # peak 522 # SUP 5.32 Upper HA SER 72 - HB3 LYS+ 73 3.71 20 0.30 0.56 ++*+++++++++++++++++ # peak 638 # SUP 3.58 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.29 HB3 SER 72 - HB3 LYS+ 76 # SUP 2.05 Upper HA GLU- 40 - HD3 LYS+ 80 4.83 9 0.08 0.19 + +++ +++ *+ # peak 727 # SUP 1.69 Upper HG3 LYS+ 80 - HA VAL 84 4.77 6 0.06 0.24 + *+ + ++ # peak 868 # SUP 1.29 HG2 LYS+ 80 - HA VAL 84 # SUP 0.78 HG3 LYS+ 80 - HA GLN 89 # SUP 0.81 HG2 LYS+ 80 - HA GLN 89 # SUP 0.82 Upper HD3 PRO 46 - HG LEU 50 5.50 7 0.07 0.26 ++ +++ * + # peak 955 # SUP 1.73 Upper HB2 ARG+ 52 - HB2 LEU 79 3.80 20 0.60 0.81 ++++++++++++++++++*+ # peak 1201 # SUP 6.02 Upper HA ARG+ 52 - HB2 LEU 79 5.50 17 0.23 0.44 ++++++++++* +++ +++ # peak 1210 # SUP 4.09 Upper HG LEU 45 - QD2 LEU 50 4.52 16 0.16 0.29 +++++ +++++ ++* +++ # peak 1260 # SUP 2.25 Upper HG LEU 45 - HG LEU 50 3.86 13 0.13 0.53 ++ *++++++ +++ + # peak 1272 # SUP 3.80 Upper HB3 PRO 46 - HG LEU 50 3.55 19 0.26 0.59 +++++++++++*++++ +++ # peak 1323 # SUP 1.73 Upper HA LEU 54 - HB3 LEU 66 4.45 20 0.57 1.03 ++++++++++++*+++++++ # peak 1346 # SUP 4.29 HB3 LEU 66 - HB THR 68 # SUP 2.78 HA ALA 55 - HB3 LEU 66 # SUP 3.17 Upper HA LEU 54 - QD2 LEU 54 3.89 9 0.06 0.17 *+ + + + + + + + # peak 1355 # SUP 6.25 Upper HA PHE 70 - QE PHE 70 4.23 20 0.37 0.47 +++++++++++++++++*++ # peak 1512 # SUP 5.69 Upper HG12 ILE 61 - HA ASN 65 5.50 9 0.11 0.26 + ++ ++ ++* + # peak 1584 # SUP 1.84 Upper QB ALA 55 - HB3 LEU 66 5.26 6 0.07 0.34 + + * + + + # peak 1721 # SUP 3.11 Upper HG LEU 50 - HB2 TYR 59 5.50 9 0.08 0.32 ++++ +*+ + + # peak 1767 # SUP 2.42 Upper HB3 TYR 59 - HB2 PHE 60 3.98 20 0.51 0.83 ++++++++++++++++++*+ # peak 1773 # SUP 5.18 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.52 Upper HN PHE 60 - HB3 ASN 65 4.57 14 0.15 0.35 + ++ *++ +++ +++++ # peak 1787 # SUP 3.28 Upper HN ALA 55 - HB2 CYS 56 5.50 7 0.11 0.42 + + + + *++ # peak 1826 # SUP 4.21 Upper HA THR 68 - HB3 HIS 69 5.50 12 0.10 0.15 +++*+++ + +++ + # peak 1892 # SUP 4.29 Upper HD2 ARG+ 58 - HG LEU 79 5.04 15 0.21 0.54 +++ + +++ ++++*+ ++ # peak 1952 # SUP 2.42 Upper HA SER 63 - HB3 LEU 66 4.58 20 0.30 0.54 +++++++++++++++++*++ # peak 1965 # SUP 4.45 Upper HN ALA 55 - HB3 CYS 56 5.50 11 0.18 0.41 *++ +++ + + ++ + # peak 2010 # SUP 4.21 Upper HB THR 68 - HN PHE 70 4.50 20 0.46 0.53 +++++++++++*++++++++ # peak 2036 # SUP 2.92 Upper HA1 GLY 47 - HA ILE 61 4.87 10 0.12 0.29 ++ ++ ++*+ + + # peak 2077 # SUP 0.99 HA1 GLY 47 - HA1 GLY 49 # SUP 1.43 Upper HA2 GLY 48 - HN LEU 50 5.50 16 0.18 0.38 +++++*+++ + +++ +++ # peak 2085 # SUP 3.57 Upper HN TYR 59 - QD1 LEU 79 5.50 7 0.10 0.45 + +* ++ + + # peak 2202 # SUP 1.59 Upper QB ALA 55 - HE1 HIS 69 4.25 8 0.08 0.35 * + + ++ + + + # peak 44 # SUP 0.75 HE1 HIS 69 - HB2 LEU 79 # SUP 1.50 Upper QD PHE 70 - QD2 LEU 79 5.18 17 0.35 0.83 ++ +++++++++++*+ + + # peak 140 # SUP 0.75 Upper QD1 LEU 66 - QD PHE 70 4.76 9 0.13 0.40 + * ++ + + ++ + # peak 141 # SUP 3.40 Upper QE PHE 60 - HN LEU 66 4.64 16 0.23 0.50 ++++ +++ +++++++ * + # peak 148 # SUP 2.96 Upper HN LEU 66 - QE PHE 70 4.55 20 0.36 0.62 +++*++++++++++++++++ # peak 166 # SUP 3.71 Upper HE1 HIS 69 - QE PHE 70 4.99 8 0.07 0.27 + *++ ++ + + # peak 169 # SUP 2.54 Upper HB2 CYS 53 - HZ PHE 70 4.79 7 0.08 0.25 + + ++ * ++ # peak 179 # SUP 1.44 HB3 HIS 69 - HZ PHE 70 # SUP 4.27 Upper HB3 CYS 53 - HZ PHE 70 4.97 7 0.09 0.32 * + ++++ + # peak 180 # SUP 1.78 Angle PHI CYS 53 265.00 307.00 11 5.91 12.53 ++ ++ +* + ++++ Angle PHI ALA 55 283.00 303.00 15 8.15 13.35 ++++ +++ *+++ +++ + Angle PHI ARG+ 58 210.00 254.00 13 6.44 12.03 ++ + +++ + ++ +++ * Angle PHI TYR 59 206.00 254.00 18 8.63 15.19 +++++++ ++++ +*+++++ Angle PSI LEU 66 307.00 327.00 7 4.31 8.87 +++ +* + + Angle PHI LYS+ 67 285.00 305.00 15 6.08 11.01 +++ + ++ ++++*+ +++ Angle PSI HIS 69 311.00 331.00 12 5.91 10.83 ++ + +++ ++ +* ++ Angle PSI LYS+ 76 310.00 330.00 8 5.26 12.64 + ++ + + + +* Angle PSI ARG+ 78 312.00 332.00 6 3.65 9.22 + + + + +* Angle PSI LEU 79 310.00 330.00 18 10.38 22.18 ++ ++++++ +++++++++* Angle PHI LYS+ 80 286.00 306.00 15 6.42 11.34 ++ + +++ ++* +++++ + 52 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.66 +/- 0.13 A (0.45..0.90 A) Average heavy atom RMSD to mean : 1.19 +/- 0.13 A (0.97..1.40 A)