Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.84 34 26.7 1.00 19 16.6 0.40 19 199.0 14.38 2 18.86 33 26.4 0.93 18 16.8 0.56 18 212.0 16.09 3 19.34 42 29.6 0.97 20 17.3 0.39 7 155.0 17.14 4 20.45 39 30.8 0.91 15 18.0 0.35 20 241.4 21.95 5 20.57 40 27.2 0.94 21 18.8 0.36 21 222.6 19.04 6 20.62 35 26.6 1.17 15 16.9 0.58 23 242.8 20.32 7 20.63 39 30.9 1.18 17 16.0 0.47 17 202.4 17.74 8 21.14 32 26.9 1.07 15 17.3 0.45 20 241.1 20.47 9 21.45 35 26.8 1.10 26 18.8 0.56 19 185.5 16.69 10 21.98 41 31.8 1.10 19 18.8 0.38 13 179.4 18.08 11 22.01 34 29.8 1.11 21 20.5 0.36 13 174.6 14.63 12 22.26 44 32.0 0.95 14 20.0 0.40 18 180.4 15.36 13 22.33 40 30.3 1.16 22 16.8 0.59 15 177.0 17.57 14 22.55 43 31.3 1.30 20 18.3 0.40 18 191.8 15.81 15 23.31 38 31.8 1.06 19 19.6 0.68 18 208.1 20.24 16 23.40 39 31.3 1.16 22 20.0 0.38 20 214.8 17.43 17 23.41 37 31.5 1.11 26 20.7 0.48 13 186.3 18.04 18 23.87 44 31.6 0.87 20 18.5 0.43 20 234.4 25.54 19 23.90 47 31.5 1.04 18 18.5 0.39 19 222.2 16.97 20 24.39 36 30.6 1.24 31 20.6 0.71 14 172.0 15.84 Ave 21.77 39 29.8 1.07 20 18.4 0.47 17 202.1 17.97 +/- 1.64 4 2.1 0.11 4 1.4 0.11 4 25.5 2.63 Min 18.84 32 26.4 0.87 14 16.0 0.35 7 155.0 14.38 Max 24.39 47 32.0 1.30 31 20.7 0.71 23 242.8 25.54 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 PHE 70 - HG3 ARG+ 71 4.48 6 0.20 0.43 + *+ + + + # peak 247 # SUP 3.99 Upper HN GLU- 40 - HN LEU 82 4.20 19 0.55 0.85 ++*++++++ ++++++++++ # peak 276 # SUP 1.33 HN GLU- 40 - HN SER 83 # SUP 0.24 Upper HN HIS 51 - HN PHE 60 4.83 12 0.35 0.86 +++++++ *+ +++ # peak 324 # SUP 2.63 HN PHE 60 - HN ASN 65 # SUP 1.36 Upper HA HIS 51 - HN PHE 60 4.95 19 0.74 1.16 ++++++++++++ ++*++++ # peak 328 # SUP 0.72 Upper HN HIS 51 - HB3 TYR 59 5.29 10 0.39 1.09 +++ * +++ +++ # peak 439 # SUP 1.71 Upper HB3 TYR 59 - HN ILE 61 4.84 20 0.77 1.30 +++++++++++++*++++++ # peak 461 # SUP 4.04 Upper QD1 LEU 66 - HN HIS 69 5.31 7 0.21 0.51 + *++ + + + # peak 494 # SUP 4.60 Upper HN HIS 69 - HZ PHE 70 5.23 6 0.21 0.61 + + +* ++ # peak 495 # SUP 3.42 Upper HN HIS 75 - HB3 LYS+ 76 3.68 15 0.37 0.59 + +++ +++++*++ +++ # peak 519 # SUP 3.96 HN HIS 75 - HB3 LYS+ 77 # SUP 3.79 HB3 LYS+ 67 - HN HIS 75 # SUP 1.68 Upper HG2 LYS+ 77 - HN LEU 79 3.91 20 0.62 0.91 ++++++++++++++++++*+ # peak 578 # SUP 2.73 Upper HG3 ARG+ 78 - HN LEU 79 4.53 14 0.34 0.59 + +++ ++*+ +++ +++ # peak 582 # SUP 6.87 Upper HN LEU 50 - HB3 ARG+ 52 5.28 6 0.23 0.90 + + + ++* # peak 602 # SUP 0.57 Upper HN GLY 48 - HN LEU 50 4.89 6 0.19 0.48 *++ ++ + # peak 603 # SUP 2.64 HN ASP- 42 - HN LEU 50 # SUP 2.04 Upper HN HIS 69 - HN SER 72 5.05 8 0.26 0.61 + + ++ ++ *+ # peak 632 # SUP 2.23 Upper HB3 ASP- 62 - HN SER 63 3.65 11 0.30 0.54 ++ +++ + *+ ++ + # peak 679 # SUP 3.12 HB2 PHE 60 - HN SER 63 # SUP 1.07 Upper HN GLY 48 - HA1 GLY 49 4.75 7 0.21 0.42 + ++ + ++* # peak 694 # SUP 3.92 Upper HN GLY 47 - HA1 GLY 49 4.92 20 0.59 0.92 ++++++++++++++++*+++ # peak 707 # SUP 1.00 Upper HN ARG+ 52 - HN CYS 53 3.79 20 0.61 0.70 +++++++++++++*++++++ # peak 741 # SUP 3.61 Upper HN CYS 53 - QB ALA 55 4.30 10 0.36 0.95 ++ ++*++ + ++ # peak 755 # SUP 2.05 HN CYS 53 - HG2 ARG+ 78 # SUP 1.35 Upper HA PRO 43 - HN LEU 45 4.80 6 0.24 0.97 * + + ++ + # peak 789 # SUP 1.89 Upper HN TYR 59 - HB2 PHE 60 5.07 17 0.73 1.18 + ++ +*+++++++++ +++ # peak 821 # SUP 9.09 Upper HN GLY 49 - HB3 LEU 50 4.75 10 0.31 0.69 ++ ++++ +* ++ # peak 865 # SUP 5.01 Upper HA TYR 59 - HN ASP- 62 5.01 17 0.47 1.00 + ++++++ +++*+++++ + # peak 887 # SUP 3.35 Upper QD PHE 60 - HN ASP- 62 5.01 7 0.20 0.43 +* + + + + + # peak 888 # SUP 6.55 Upper HN GLU- 85 - HA TYR 87 4.05 8 0.28 0.74 +*++ + + + + # peak 902 # SUP 1.03 Upper QG2 THR 64 - HA THR 68 3.15 7 0.26 0.46 + + + +++* # peak 19 # SUP 1.09 QG2 THR 64 - HA LYS+ 67 # SUP 0.98 Upper HA LYS+ 80 - HE3 LYS+ 80 3.74 12 0.31 0.52 ++*++ ++ ++ +++ # peak 216 # SUP 4.62 Upper HA GLU- 40 - HG3 ARG+ 78 2.98 11 0.33 0.75 ++* ++ ++ + ++ + # peak 277 # SUP 4.01 Upper HA GLU- 40 - HD3 LYS+ 80 3.12 6 0.23 0.51 + + + * + + # peak 727 # SUP 1.67 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.24 6 0.19 0.37 + + * + + + # peak 843 # SUP 4.08 Upper QD1 LEU 54 - HG3 ARG+ 71 4.19 6 0.22 0.41 *++ + ++ # peak 877 # SUP 1.35 Upper HD3 PRO 46 - HB2 ARG+ 52 4.75 13 0.39 0.80 +++ + *+ ++++++ + # peak 955 # SUP 0.70 HD3 PRO 46 - HG LEU 50 # SUP 0.75 Upper HD2 PRO 46 - HB2 ARG+ 52 4.62 6 0.23 0.63 + + + + * + # peak 956 # SUP 0.70 HD2 PRO 46 - HG LEU 50 # SUP 0.77 Upper HB3 LEU 54 - HG3 ARG+ 71 4.69 15 0.44 0.87 +++ +++ ++ + +++*++ # peak 1112 # SUP 3.05 HB2 LEU 54 - HG3 ARG+ 71 # SUP 3.72 Upper HB2 ARG+ 52 - QB ALA 55 4.83 10 0.32 0.79 ++ + ++++ + *+ # peak 1201 # SUP 1.78 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.01 Upper HA LEU 50 - QD1 LEU 50 3.59 7 0.23 0.50 + ++ * +++ # peak 1266 # SUP 6.22 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 9 0.23 0.61 +++ ++ +* + + # peak 1507 # SUP 2.31 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.31 Upper HB3 ARG+ 58 - HB2 PHE 60 5.50 6 0.16 0.56 + + + *++ # peak 1521 # SUP 6.88 HB2 CYS 56 - HB3 ARG+ 58 # SUP 1.71 Upper HB2 CYS 56 - HB2 ARG+ 58 5.50 9 0.31 1.02 + + +++ ++*+ # peak 1522 # SUP 1.54 HB2 ARG+ 58 - HB2 PHE 60 # SUP 5.34 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.50 6 0.25 0.62 + + * + + + # peak 1731 # SUP 3.23 Upper HG LEU 50 - HB3 TYR 59 5.50 7 0.23 0.92 ++ + ++ * + # peak 1768 # SUP 2.50 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.40 Upper HA LEU 45 - HB2 TYR 59 5.50 13 0.31 0.63 +++ + + + *+ ++ + ++ # peak 1779 # SUP 2.44 Upper QD TYR 59 - HB2 PHE 60 3.53 7 0.23 0.79 +++ *++ + # peak 88 # SUP 7.17 HD2 ARG+ 58 - QD TYR 59 # SUP 5.40 QD TYR 59 - HB3 ASP- 62 # SUP 1.62 HB2 CYS 53 - QD TYR 59 # SUP 1.51 Upper HB3 TYR 59 - QD PHE 60 3.81 14 0.45 0.78 ++ + +++ ++++* +++ # peak 109 # SUP 7.13 QD PHE 60 - HB2 HIS 69 # SUP 0.89 Upper HB3 TYR 59 - QE PHE 60 4.48 13 0.38 0.93 +* + ++++ +++ +++ # peak 154 # SUP 7.85 QE PHE 60 - HB2 HIS 69 # SUP 1.07 Upper QE PHE 60 - QD1 ILE 61 4.31 12 0.31 0.70 ++++*+ +++ +++ # peak 157 # SUP 4.10 QE PHE 60 - HG LEU 66 # SUP 1.59 Upper HN LEU 66 - QE PHE 70 4.07 20 0.75 1.24 +++++++++++++++++++* # peak 166 # SUP 3.03 Upper HB3 LYS+ 67 - HZ PHE 70 5.13 10 0.31 0.96 + + +* ++ + +++ # peak 184 # SUP 2.63 Angle PSI PHE 41 114.00 136.00 9 5.87 11.88 + ++*++ + + + Angle PSI PRO 46 122.00 150.00 11 4.80 9.37 ++ +++ ++ + +* + Angle PSI HIS 51 112.00 150.00 11 5.85 11.09 *+ +++ + + + +++ Angle PSI CYS 53 118.00 150.00 11 4.76 10.75 +*++ ++++++ + Angle PSI LEU 54 313.00 343.00 6 3.47 11.93 + * + ++ + Angle PHI ALA 55 283.00 303.00 9 3.66 10.32 + + *+ ++ + ++ Angle PHI TYR 59 206.00 254.00 10 4.89 18.21 + +* + + + ++ ++ Angle PHI PHE 60 220.00 256.00 13 6.19 14.38 *+ +++ + ++ +++++ Angle PSI PHE 60 142.00 176.00 19 16.18 24.22 +++++++++++++ +++*++ Angle PHI THR 64 280.00 300.00 8 4.02 10.37 ++++ + + + * Angle PSI THR 64 309.00 329.00 17 8.57 17.57 ++++++++++++* ++ ++ Angle PHI ASN 65 287.00 307.00 14 7.94 13.97 ++ +++ ++ +* ++ +++ Angle PHI LEU 66 285.00 305.00 18 9.56 25.54 ++++ ++++ +++++++*++ Angle PHI LYS+ 67 285.00 305.00 7 3.64 8.09 ++ + * + + + Angle PSI THR 68 309.00 329.00 20 8.61 13.50 +++++++++++++++++*++ Angle PHI HIS 69 285.00 305.00 7 3.89 7.55 + + +* + ++ Angle PSI HIS 69 311.00 331.00 8 4.33 12.63 + + + +++ *+ Angle PSI PHE 70 329.00 5.00 18 10.24 20.47 +++++++*++++ ++++++ Angle PSI LYS+ 77 308.00 328.00 11 5.60 14.79 ++*++++++ ++ Angle PHI ARG+ 78 287.00 307.00 9 4.83 10.91 + + *+++ +++ Angle PSI ARG+ 78 312.00 332.00 20 8.31 12.96 ++++++++++++++*+++++ Angle PSI LEU 79 310.00 330.00 13 5.86 12.24 + *+ ++ + +++++ + + Angle PSI LYS+ 80 311.00 331.00 11 4.91 10.43 + +*++ + ++ +++ Angle PHI GLN 81 282.00 302.00 14 6.11 9.36 ++ +* +++++ +++ ++ 48 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.32 +/- 0.31 A (0.80..2.03 A) Average heavy atom RMSD to mean : 1.91 +/- 0.33 A (1.37..2.55 A)