Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.72 52 18.3 1.14 12 14.4 0.37 23 214.5 10.73 2 15.14 66 21.0 1.01 16 15.2 0.38 16 191.4 12.36 3 15.26 60 19.6 1.15 15 15.9 0.39 16 189.4 15.14 4 15.50 49 18.0 1.18 16 14.1 0.50 17 213.6 16.01 5 15.88 54 19.4 1.33 15 15.6 0.39 12 168.7 15.70 6 16.18 57 19.8 1.27 14 14.7 0.47 18 204.5 15.46 7 16.36 64 21.3 1.15 14 17.3 0.48 14 172.0 13.38 8 16.37 54 19.0 1.04 19 17.1 0.43 17 211.6 17.17 9 16.37 61 20.4 1.25 14 16.0 0.35 18 200.7 16.34 10 16.57 51 18.4 1.14 19 16.4 0.48 18 227.4 13.53 11 16.63 54 20.9 1.03 14 15.2 0.42 16 184.2 13.61 12 16.63 55 19.0 1.01 17 18.0 0.45 17 206.0 14.17 13 16.66 50 19.9 1.04 16 15.4 0.40 12 163.1 17.15 14 16.86 60 20.6 1.11 15 16.6 0.45 16 212.2 22.27 15 16.91 53 20.1 1.40 13 15.2 0.41 16 172.2 15.50 16 16.98 60 19.6 1.22 17 18.3 0.46 16 186.7 15.57 17 17.22 51 19.6 1.35 14 16.3 0.48 18 206.9 17.67 18 17.22 53 19.9 1.50 15 13.6 0.42 16 185.2 14.89 19 17.36 56 20.4 0.99 14 18.4 0.47 22 240.2 14.09 20 17.65 47 18.1 1.22 16 16.6 0.51 21 229.1 20.67 Ave 16.42 55 19.7 1.18 15 16.0 0.44 17 199.0 15.57 +/- 0.76 5 1.0 0.14 2 1.3 0.04 3 20.9 2.57 Min 14.72 47 18.0 0.99 12 13.6 0.35 12 163.1 10.73 Max 17.65 66 21.3 1.50 19 18.4 0.51 23 240.2 22.27 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 HA PRO 86 - HN TYR 87 3.39 8 0.06 0.15 + + + ++ +*+ # peak 251 # SUP 3.27 Upper HN PHE 60 - QE PHE 60 5.26 10 0.09 0.26 + +++* ++ + + + # peak 319 # SUP 5.03 Upper HN PHE 60 - HB ILE 61 4.75 15 0.27 0.59 ++ ++++ *++++++++ # peak 325 # SUP 4.60 HG3 PRO 46 - HN PHE 60 # SUP 0.99 Upper HB2 ARG+ 52 - HN LEU 54 5.17 16 0.28 0.84 + +++ +++ ++++++*++ # peak 400 # SUP 2.38 HN LEU 54 - HG2 LYS+ 67 # SUP 0.99 HN LEU 54 - HD2 LYS+ 76 # SUP 0.29 Upper HN HIS 51 - HB2 PHE 60 3.52 20 1.12 1.50 +++++++++++++++++*++ # peak 441 # SUP 3.09 Upper QD2 LEU 54 - HN ALA 57 5.13 19 0.61 0.98 ++++++++++ +++++*+++ # peak 476 # SUP 0.99 Upper HG3 ARG+ 78 - HN LYS+ 80 4.24 13 0.20 0.47 ++ +++ +++ + +*++ # peak 551 # SUP 3.42 Upper HN LYS+ 67 - QE PHE 70 5.42 12 0.11 0.30 ++++ ++ + +++ *+ # peak 575 # SUP 3.63 Upper HG2 LYS+ 77 - HN LEU 79 4.04 20 0.61 0.89 +++++++++++++++++++* # peak 578 # SUP 2.83 Upper HN LEU 79 - HG3 LYS+ 80 4.20 14 0.18 0.50 ++++ +* +++ + ++++ # peak 588 # SUP 5.60 HN LEU 79 - HG2 LYS+ 80 # SUP 6.19 HN LEU 79 - HD2 LYS+ 80 # SUP 5.31 Upper HN GLY 48 - HN LEU 50 5.50 9 0.12 0.35 +* + ++ ++ + + # peak 603 # SUP 4.65 Upper HG3 ARG+ 71 - HN SER 72 4.57 12 0.17 0.42 +++ ++ + * + + +++ # peak 626 # SUP 4.08 Upper HN ARG+ 52 - HN CYS 53 4.42 6 0.07 0.14 + + *++ + # peak 741 # SUP 4.23 Upper HA PRO 43 - HN LEU 45 5.13 9 0.16 0.48 +++ + + + + *+ # peak 789 # SUP 2.28 Upper HG LEU 54 - HN ALA 55 5.01 10 0.14 0.44 + + + ++ ++* + + # peak 799 # SUP 5.98 Upper HN ALA 55 - HN ALA 57 5.19 7 0.10 0.30 + *+ + + + + # peak 801 # SUP 4.26 Upper HN ASP- 44 - HG LEU 45 5.21 11 0.12 0.27 ++++* + ++++ + # peak 844 # SUP 3.78 Upper HN GLY 49 - HG LEU 50 5.41 6 0.10 0.32 + ++ +* + # peak 872 # SUP 4.71 HN GLY 49 - HB2 LEU 82 # SUP 1.24 Upper HN PHE 41 - HG3 ARG+ 78 4.70 7 0.07 0.23 + + *+ +++ # peak 934 # SUP 3.30 Upper HN PHE 41 - HB2 ARG+ 78 4.83 9 0.11 0.28 + + * ++++ + + # peak 937 # SUP 2.27 Upper HA LEU 54 - HG3 ARG+ 78 3.34 11 0.15 0.40 + + +*+++ + + + + # peak 238 # SUP 2.90 HA GLN 81 - HB3 GLU- 90 # SUP 0.02 Upper HB3 GLN 81 - HA GLN 89 4.53 6 0.08 0.54 +++ + * + # peak 264 # SUP 1.04 Upper HA GLU- 40 - HG3 ARG+ 78 3.79 14 0.15 0.32 ++++++ * +++ ++ + + # peak 277 # SUP 3.31 Upper HB2 PHE 60 - HB3 ASN 65 2.69 12 0.16 0.39 + ++++ + + + +*++ # peak 553 # SUP 7.40 Upper HA SER 72 - HB3 LYS+ 73 3.66 19 0.33 0.54 ++++++++++++*++++ ++ # peak 638 # SUP 2.79 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.30 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.76 Upper HA GLN 89 - HB3 GLU- 90 4.10 20 1.05 1.25 ++++++++*+++++++++++ # peak 683 # SUP 1.92 Upper HA GLU- 40 - HD3 LYS+ 80 4.76 18 0.27 0.54 +++++++++++++ ++ +*+ # peak 727 # SUP 1.74 Upper HG LEU 45 - HB2 TYR 59 5.50 10 0.12 0.41 + ++ ++ ++++ * # peak 822 # SUP 1.22 HG LEU 45 - HD2 ARG+ 52 # SUP 0.02 Upper HB2 ARG+ 52 - QD2 LEU 54 3.39 12 0.20 0.83 + + +++ + +++ *++ # peak 907 # SUP 3.86 QD2 LEU 54 - HG2 LYS+ 67 # SUP 2.71 Upper HB2 LEU 54 - HB3 LEU 66 3.42 9 0.11 0.39 + ++++ ++ +* # peak 1109 # SUP 5.80 HB3 LEU 54 - HB3 LEU 66 # SUP 5.65 Upper HG LEU 54 - HB3 LEU 66 3.85 10 0.22 1.03 + + + ++ *++ + + # peak 1110 # SUP 5.32 Upper HB2 ARG+ 52 - HB2 LEU 79 4.20 20 0.45 0.82 ++++++*+++++++++++++ # peak 1201 # SUP 4.50 Upper HA ARG+ 52 - HB2 LEU 79 5.50 7 0.12 0.54 *+ + + ++ + # peak 1210 # SUP 4.02 Upper HA LEU 54 - HB3 LEU 66 3.81 20 0.61 0.83 ++++++*+++++++++++++ # peak 1349 # SUP 5.32 Upper HB3 HIS 69 - HB3 PHE 70 4.64 12 0.13 0.36 ++ + *++ ++ +++ + # peak 1506 # SUP 6.36 Upper HA PHE 70 - QE PHE 70 4.17 20 0.61 0.74 ++++++++++++*+++++++ # peak 1512 # SUP 5.81 Upper HG12 ILE 61 - HA ASN 65 5.50 15 0.21 0.41 +++ +++++ + +++* ++ # peak 1584 # SUP 1.00 Upper HB3 PHE 41 - QD1 LEU 50 5.28 8 0.13 0.50 ++ ++ * + + + # peak 1610 # SUP 1.48 HB2 PHE 41 - QD1 LEU 50 # SUP 0.56 Upper HB3 LEU 45 - HA1 GLY 49 5.50 6 0.10 0.40 ++ + * + + # peak 1694 # SUP 5.87 Upper QB ALA 55 - HB3 LEU 66 5.19 13 0.19 0.52 + + ++ ++ +++++ *+ # peak 1721 # SUP 3.74 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 6 0.11 0.46 + + + * ++ # peak 1767 # SUP 1.79 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 10 0.24 0.70 ++ * + ++ + +++ # peak 1768 # SUP 2.40 Upper HB3 TYR 59 - HB2 PHE 60 3.92 19 0.25 0.41 +++++++++++++++*+++ # peak 1773 # SUP 5.17 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.34 Upper HA LEU 45 - HB2 TYR 59 5.50 10 0.10 0.32 +++ ++ ++ + + * # peak 1779 # SUP 1.81 Upper HA PHE 60 - HB3 ASN 65 4.25 20 0.55 0.90 +++++++++++++++++*++ # peak 1781 # SUP 2.33 HA TYR 59 - HB3 ASN 65 # SUP 2.02 Upper HN PHE 60 - HB3 ASN 65 4.51 20 0.69 0.91 ++++++++*+++++++++++ # peak 1787 # SUP 3.76 Upper HN ALA 55 - HB2 CYS 56 5.50 6 0.08 0.31 *+ + + + + # peak 1826 # SUP 4.21 Upper HA THR 68 - HD3 ARG+ 71 4.98 9 0.10 0.36 + + + +* + + ++ # peak 1888 # SUP 2.18 Upper HA HIS 51 - HG LEU 66 4.66 7 0.10 0.46 + + ++ *++ # peak 1897 # SUP 1.85 Upper QD1 LEU 66 - HN HIS 69 4.79 9 0.20 0.84 +++ + ++* + + # peak 1910 # SUP 6.20 Upper HA GLU- 40 - HG2 LYS+ 77 5.16 17 0.16 0.31 ++++ +++++ +++ ++++* # peak 1931 # SUP 0.58 Upper QE PHE 60 - HB3 HIS 69 5.50 6 0.05 0.20 + + + + + * # peak 1942 # SUP 1.50 Upper HA SER 63 - HB3 LEU 66 4.52 11 0.16 0.69 + + *+ +++++++ # peak 1965 # SUP 4.22 HA SER 63 - HB3 LYS+ 67 # SUP 2.12 Upper HD3 ARG+ 78 - HG LEU 79 4.78 6 0.08 0.30 *+ + + ++ # peak 1988 # SUP 4.52 Upper QD2 LEU 45 - HA2 GLY 49 5.19 9 0.10 0.47 + + + +++ * ++ # peak 1998 # SUP 2.56 Upper HN ALA 55 - HB3 CYS 56 5.50 8 0.11 0.32 ++ ++ + * + + # peak 2010 # SUP 4.21 Upper HB3 HIS 51 - HB2 LEU 66 5.50 7 0.07 0.31 +++ +*++ # peak 2032 # SUP 1.74 HB3 HIS 51 - QD1 LEU 54 # SUP 0.47 Upper HB THR 68 - HN PHE 70 4.44 20 0.57 0.84 +++++++++++++++++++* # peak 2036 # SUP 2.94 Upper HA2 GLY 48 - HN LEU 50 5.50 11 0.14 0.42 ++ + +++++ + *+ # peak 2085 # SUP 3.57 Upper HA LEU 66 - HA HIS 69 5.47 6 0.07 0.35 + *+ +++ # peak 2178 # SUP 2.25 Upper HB2 SER 72 - HE1 HIS 75 5.50 8 0.14 0.59 ++ + * +++ + # peak 49 # SUP 1.32 Upper HE1 HIS 75 - HD3 ARG+ 78 5.12 16 0.31 0.63 ++++ ++++*++ + ++++ # peak 51 # SUP 0.78 HD3 ARG+ 71 - HE1 HIS 75 # SUP 0.98 Upper HB3 ASP- 74 - HE1 HIS 75 4.53 13 0.22 0.69 ++ +++ + +++ *+ ++ # peak 52 # SUP 1.28 HB2 CYS 53 - HE1 HIS 75 # SUP 0.02 Upper HA1 GLY 49 - QD TYR 59 4.90 8 0.11 0.43 ++ + +* ++ + # peak 85 # SUP 2.00 Upper HD2 ARG+ 58 - QD TYR 59 3.88 17 0.20 0.32 + +++*++ ++++++++ ++ # peak 88 # SUP 5.62 QD TYR 59 - HB2 PHE 60 # SUP 4.49 Upper HB3 TYR 59 - QD PHE 60 4.19 20 0.36 0.58 ++++++++++*+++++++++ # peak 109 # SUP 4.74 QD PHE 60 - HB2 HIS 69 # SUP 1.45 Upper QE PHE 60 - HN LEU 66 4.58 12 0.24 0.63 + + +* ++ ++++ ++ # peak 148 # SUP 3.59 Upper HN LEU 66 - QE PHE 70 4.48 15 0.21 0.50 +++++ + ++*+++ +++ # peak 166 # SUP 3.37 Upper QD1 LEU 66 - HZ PHE 70 4.96 6 0.11 0.62 ++ *++ + # peak 182 # SUP 3.81 Upper HZ PHE 60 - HB2 HIS 69 5.50 8 0.08 0.34 + + ++ * + ++ # peak 188 # SUP 1.08 HB3 TYR 59 - HZ PHE 60 # SUP 4.21 Upper HA2 GLY 49 - QE TYR 59 4.79 7 0.14 0.54 + + + ++ + * # peak 220 # SUP 3.89 Angle PSI PHE 41 114.00 136.00 7 4.89 12.17 + + ++ + + * Angle PSI ASP- 42 118.00 152.00 6 2.60 8.10 * + + + + + Angle PSI HIS 51 112.00 150.00 7 3.43 15.46 + +* ++ ++ Angle PHI CYS 53 265.00 307.00 8 3.74 16.93 + + *+ +++ + Angle PHI LEU 54 289.00 309.00 7 4.14 11.29 + ++ + * + + Angle PHI ALA 55 283.00 303.00 16 7.72 15.20 ++ +*+++ +++++++++ Angle PSI ALA 55 318.00 342.00 10 4.69 11.27 + + ++ + ++++ * Angle PHI ARG+ 58 210.00 254.00 7 3.71 10.45 + + + + + * + Angle PSI ARG+ 58 142.00 170.00 7 3.66 12.43 +* +++ + + Angle PHI TYR 59 206.00 254.00 10 5.41 16.66 ++ ++ + + *+ ++ Angle PSI PHE 60 142.00 176.00 8 4.57 9.81 + ++ +++* + Angle PSI THR 64 309.00 329.00 10 5.01 9.61 +++ + +*+ +++ Angle PSI LYS+ 67 317.00 337.00 11 5.05 11.42 + + + ++ + *+++ + Angle PHI THR 68 284.00 304.00 15 7.95 15.17 + ++++ ++ ++++++ +* Angle PHI PHE 70 266.00 302.00 11 5.95 13.61 +++ + +*+++ + + Angle PSI PHE 70 329.00 5.00 14 8.99 17.67 + +++ ++ +++++* ++ Angle PSI LYS+ 73 314.00 334.00 10 5.10 11.93 +++ *++++ + + Angle PHI ASP- 74 285.00 305.00 10 3.65 7.77 +++ +*+++ + + Angle PSI LYS+ 76 310.00 330.00 17 8.95 15.84 + + +++++++++* +++++ Angle PHI LYS+ 77 285.00 305.00 14 7.28 16.34 +++ +++ *+++++ + + Angle PSI LYS+ 77 308.00 328.00 6 4.05 11.09 + + *+ + + Angle PHI ARG+ 78 287.00 307.00 6 3.80 17.17 + * ++ + + Angle PHI LEU 79 285.00 305.00 8 4.23 10.51 + + + + + ++ * Angle PSI LEU 79 310.00 330.00 16 9.60 22.27 ++++ ++++++ *+ ++++ Angle PHI LYS+ 80 286.00 306.00 15 6.25 12.15 + ++ +++ ++++*+ + ++ Angle PHI GLN 81 282.00 302.00 12 5.42 9.32 + ++++ ++ ++ *++ Angle PSI GLN 89 305.00 355.00 17 8.79 13.53 ++ +++++ *+++ ++++++ Angle PHI GLU- 90 283.00 303.00 15 6.83 12.80 + +++ + *+++ ++++++ 71 violated distance constraints. 28 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.85 +/- 0.15 A (0.58..1.16 A) Average heavy atom RMSD to mean : 1.48 +/- 0.18 A (1.16..1.86 A)