Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 21.16 43 29.4 1.10 19 17.7 0.48 18 204.7 17.48 2 21.18 37 28.3 1.12 18 16.6 0.39 19 221.4 18.57 3 21.24 42 30.2 1.03 18 17.3 0.37 19 178.6 18.47 4 22.35 39 29.7 1.09 17 19.1 0.58 17 232.4 32.08 5 22.83 37 30.7 1.10 24 18.3 0.35 21 233.4 14.71 6 23.38 39 31.1 0.95 17 19.6 0.50 21 247.4 15.00 7 23.83 35 28.6 1.33 22 19.8 0.47 15 205.3 17.37 8 25.12 43 29.2 1.07 24 21.8 0.51 17 262.5 16.41 9 25.13 42 30.7 0.95 27 21.2 0.51 20 251.2 23.86 10 25.32 45 31.3 1.04 24 22.7 0.48 15 182.4 20.25 11 25.36 38 31.0 1.07 27 19.5 0.48 26 261.7 17.14 12 25.77 41 32.3 1.27 23 20.8 0.37 17 218.4 17.97 13 25.81 52 33.8 1.10 23 20.5 0.53 16 207.3 22.03 14 25.88 40 30.1 1.09 31 21.3 0.46 20 234.2 19.23 15 25.92 45 34.2 1.07 21 22.2 0.49 21 230.5 16.66 16 26.01 41 31.5 1.12 21 18.9 0.41 19 289.1 30.07 17 26.04 41 32.5 1.34 25 21.1 0.37 21 246.1 21.64 18 26.52 41 32.0 1.22 26 21.0 0.45 18 232.2 22.93 19 26.84 43 30.7 1.13 33 21.8 0.50 22 277.0 22.99 20 26.84 42 31.3 1.08 28 20.9 0.69 20 253.1 24.61 Ave 24.63 41 30.9 1.11 23 20.1 0.47 19 233.4 20.47 +/- 1.88 4 1.5 0.10 4 1.7 0.08 3 28.3 4.53 Min 21.16 35 28.3 0.95 17 16.6 0.35 15 178.6 14.71 Max 26.84 52 34.2 1.34 33 22.7 0.69 26 289.1 32.08 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 60 - HN ASN 65 4.84 20 0.83 1.34 ++++++++++++++++*+++ # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 4.83 15 0.48 0.88 *++ ++++++ + +++++ # peak 325 # SUP 5.65 HG3 PRO 46 - HN PHE 60 # SUP 1.01 Upper HN LEU 54 - HG3 ARG+ 71 4.31 11 0.38 0.94 * ++ +++ + ++++ # peak 393 # SUP 1.38 HN LEU 54 - HB3 LYS+ 67 # SUP 1.04 Upper HN LEU 54 - HG2 LYS+ 67 4.88 11 0.41 0.89 + + +* + +++ ++ + # peak 400 # SUP 0.77 HB2 ARG+ 52 - HN LEU 54 # SUP 2.30 Upper HN ILE 61 - HG13 ILE 61 4.30 10 0.27 0.34 + ++ ++ + ++ + * # peak 456 # SUP 8.07 Upper HB3 TYR 59 - HN ILE 61 4.85 20 0.65 1.05 +++++++*++++++++++++ # peak 461 # SUP 4.46 Upper QD2 LEU 54 - HN ALA 57 4.90 9 0.33 0.89 + + * + + + ++ + # peak 476 # SUP 0.99 Upper QD1 LEU 66 - HN HIS 69 5.32 7 0.24 0.77 + + * + ++ + # peak 494 # SUP 4.64 Upper HN HIS 69 - HZ PHE 70 5.24 6 0.24 0.77 * ++ ++ + # peak 495 # SUP 3.47 Upper HN ASP- 42 - QD2 LEU 50 5.50 6 0.22 0.62 + * ++ + + # peak 507 # SUP 1.70 Upper HN HIS 75 - HB3 LYS+ 76 3.69 18 0.49 0.80 ++++++++++++++ ++*+ # peak 519 # SUP 4.69 HN HIS 75 - HB3 LYS+ 77 # SUP 4.07 HB3 LYS+ 67 - HN HIS 75 # SUP 0.49 Upper HG3 ARG+ 78 - HN LYS+ 80 5.11 13 0.34 0.64 +++++ + +*+++ ++ # peak 551 # SUP 3.21 Upper HG2 LYS+ 77 - HN LEU 79 3.91 17 0.44 0.60 +++++ +++++ ++*+ +++ # peak 578 # SUP 2.36 Upper HG3 ARG+ 78 - HN LEU 79 4.54 10 0.31 0.77 + + *++++++ + # peak 582 # SUP 6.85 Upper HN LEU 50 - HB3 ARG+ 52 5.29 6 0.19 1.07 + + * + + + # peak 602 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.12 11 0.32 0.87 +++++++* +++ # peak 616 # SUP 2.57 HA ARG+ 71 - HN LYS+ 76 # SUP 1.06 Upper HB2 SER 72 - HN LYS+ 76 5.46 13 0.33 0.62 ++ + ++++ +++ ++ * # peak 619 # SUP 3.08 Upper HN HIS 69 - HN SER 72 5.07 17 0.54 0.97 + +++++ +++++++ ++*+ # peak 632 # SUP 2.15 Upper HN SER 72 - HA HIS 75 5.47 6 0.21 0.67 + + + ++* # peak 634 # SUP 2.47 Upper HB2 CYS 56 - HN ARG+ 58 4.61 7 0.20 0.56 + * + + +++ # peak 656 # SUP 2.66 HN ARG+ 58 - HB2 PHE 60 # SUP 5.23 Upper HB3 ASP- 62 - HN SER 63 3.66 9 0.23 0.43 +++ ++ + + * + # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.00 Upper HN GLY 48 - HA1 GLY 49 4.76 6 0.15 0.59 + ++ + *+ # peak 694 # SUP 3.97 Upper HN GLY 47 - HA1 GLY 49 4.93 20 0.63 0.92 +++++++++++++++++++* # peak 707 # SUP 1.93 Upper HN ARG+ 52 - HG LEU 66 4.25 17 0.55 1.04 +*+++++ ++++++++++ # peak 737 # SUP 1.82 QD1 LEU 50 - HN ARG+ 52 # SUP 2.01 Upper HN ARG+ 52 - HN CYS 53 3.79 20 0.61 0.68 +++++++++++++++++++* # peak 741 # SUP 3.61 Upper HN CYS 53 - QB ALA 55 4.31 19 0.54 0.99 ++++++ ++++++++++*++ # peak 755 # SUP 1.92 HN CYS 53 - HG2 ARG+ 78 # SUP 1.95 Upper HA PRO 43 - HN LEU 45 4.81 8 0.25 0.77 + + +++ +* + # peak 789 # SUP 1.89 Upper HN TYR 59 - HB2 PHE 60 5.08 17 0.62 1.22 +++++++ + ++++ ++*++ # peak 821 # SUP 8.10 Upper HA TYR 59 - HN ASP- 62 5.03 10 0.31 0.58 + ++ + +++ *++ # peak 887 # SUP 3.53 Upper QD PHE 60 - HN ASP- 62 5.02 9 0.28 0.54 ++++ + + + *+ # peak 888 # SUP 6.15 Upper HN PHE 41 - HG3 ARG+ 78 4.54 6 0.22 0.62 +* + + ++ # peak 934 # SUP 2.46 HN PHE 41 - HG3 PRO 43 # SUP 0.23 HN PHE 41 - HB3 PRO 43 # SUP 0.23 Upper HN ASN 65 - HB3 LYS+ 67 5.50 7 0.20 1.10 + + ++ *+ + # peak 1512 # SUP 1.06 Upper QG2 THR 64 - HA THR 68 3.04 8 0.27 0.54 + + + ++*+ + # peak 19 # SUP 0.89 QG2 THR 64 - HA LYS+ 67 # SUP 0.90 HB3 SER 63 - QG2 THR 64 # SUP 0.80 Upper HA LYS+ 80 - HE3 LYS+ 80 3.61 9 0.21 0.62 *++ + + ++++ # peak 216 # SUP 4.98 Upper HA LYS+ 80 - HD3 LYS+ 80 3.50 11 0.38 1.09 ++*+ ++ +++++ # peak 218 # SUP 5.28 Upper HA LEU 54 - HG3 ARG+ 78 2.91 13 0.50 1.27 + +++++ +++* + + + # peak 238 # SUP 3.81 Upper HA LYS+ 67 - HD3 LYS+ 67 3.98 9 0.23 0.59 ++*+ + + + + + # peak 714 # SUP 5.16 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.12 12 0.25 0.44 + * +++ +++++ ++ # peak 843 # SUP 4.07 Upper HA LEU 54 - QD1 LEU 54 3.25 7 0.18 0.63 ++ + +++* # peak 848 # SUP 4.75 QD1 LEU 54 - HA ALA 55 # SUP 2.57 Upper QG2 THR 64 - HA THR 68 3.27 6 0.20 0.67 ++ ++* + # peak 857 # SUP 0.89 Upper HD3 PRO 46 - HB2 ARG+ 52 4.58 12 0.38 1.11 ++ + +++ + + +*++ # peak 955 # SUP 0.72 HD3 PRO 46 - HG LEU 50 # SUP 0.24 Upper HD2 PRO 46 - HB2 ARG+ 52 4.45 13 0.37 0.77 + ++++ ++ ++++ + * # peak 956 # SUP 0.72 HD2 PRO 46 - HG LEU 50 # SUP 0.24 Upper HB3 LEU 54 - HG3 ARG+ 71 4.52 7 0.27 1.12 * +++ + ++ # peak 1112 # SUP 3.73 HB2 LEU 54 - HG3 ARG+ 71 # SUP 4.21 Upper HB3 LEU 54 - HD3 ARG+ 71 2.40 6 0.30 0.62 + + + *+ + # peak 1135 # SUP 1.95 HB2 LEU 54 - HD3 ARG+ 71 # SUP 2.03 HD3 ARG+ 71 - HG3 LYS+ 73 # SUP 0.14 Upper HB2 ARG+ 52 - QB ALA 55 4.66 14 0.39 0.71 + ++ +*++++++++ + # peak 1201 # SUP 1.30 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.15 HB2 ARG+ 52 - HB2 LEU 79 # SUP 0.16 Upper HA LYS+ 67 - HD3 LYS+ 67 3.93 7 0.18 0.53 + *+ + + + + # peak 1234 # SUP 5.16 HA LYS+ 67 - HG2 ARG+ 71 # SUP 1.56 Upper HA LEU 50 - QD1 LEU 50 3.46 8 0.24 0.65 + + + + ++* + # peak 1266 # SUP 6.25 Upper HG LEU 45 - QD1 LEU 50 4.38 6 0.20 1.06 + ++ + * + # peak 1341 # SUP 4.72 Upper HA LEU 54 - QD1 LEU 54 3.51 6 0.21 0.57 +* ++++ # peak 1354 # SUP 4.75 Upper HA TYR 59 - HB2 PHE 60 4.01 6 0.25 0.38 + ++ + + * # peak 1400 # SUP 8.50 HA TYR 59 - HB3 PHE 60 # SUP 5.01 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 6 0.25 0.73 + + ++ + * # peak 1507 # SUP 2.59 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 10 0.30 0.70 +++ + * + + +++ # peak 1768 # SUP 1.78 HG LEU 50 - HB3 TYR 59 # SUP 0.47 Upper HA LEU 45 - HB2 TYR 59 5.50 6 0.20 0.88 + + + *+ + # peak 1779 # SUP 2.43 Upper QE PHE 60 - HG LEU 66 4.95 8 0.23 0.62 + ++* + ++ + # peak 157 # SUP 2.11 QE PHE 60 - QD1 ILE 61 # SUP 3.60 Upper HB2 PHE 60 - QE PHE 70 4.18 9 0.35 0.86 + +++*+ + ++ # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.61 Upper HB3 LYS+ 67 - HZ PHE 70 5.50 15 0.49 1.13 ++ ++ + +++++++ +*+ # peak 184 # SUP 2.63 Upper HB3 TYR 59 - HZ PHE 60 5.50 11 0.48 1.12 + + + ++++ + *++ # peak 188 # SUP 5.68 HZ PHE 60 - HB2 HIS 69 # SUP 0.98 Angle PHI PHE 41 238.00 286.00 9 4.32 12.25 ++ + *+++ ++ Angle PSI PHE 41 114.00 136.00 13 5.62 14.29 + +*+ +++++++++ Angle PSI HIS 51 112.00 150.00 10 5.80 21.64 ++ + + + + +*++ Angle PSI ARG+ 52 129.00 163.00 7 5.46 30.07 + + ++ + *+ Angle PHI LEU 54 289.00 309.00 7 3.12 9.55 * + + +++ + Angle PSI ALA 55 318.00 342.00 8 4.37 11.15 + + + +* +++ Angle PHI PHE 60 220.00 256.00 8 5.58 16.96 + + ++ * +++ Angle PSI PHE 60 142.00 176.00 20 14.05 23.09 +++++++++++++++*++++ Angle PHI THR 64 280.00 300.00 10 5.54 14.67 + + +* + ++++ + Angle PSI THR 64 309.00 329.00 16 11.58 32.08 +++*++ + ++ +++++++ Angle PHI ASN 65 287.00 307.00 12 6.04 17.05 + * + + ++ +++ +++ Angle PHI LEU 66 285.00 305.00 17 9.45 22.03 + +++++ +++ *+++++++ Angle PSI LYS+ 67 317.00 337.00 8 5.08 13.14 + + ++ *++ + Angle PSI THR 68 309.00 329.00 19 10.48 17.50 ++++++++++++++++++ * Angle PHI HIS 69 285.00 305.00 17 8.00 19.33 + +++ ++++++++++ +*+ Angle PSI PHE 70 329.00 5.00 13 10.30 23.86 ++ ++ *+++ + ++++ Angle PSI LYS+ 73 314.00 334.00 8 3.27 9.84 ++++*+ + + Angle PSI ASP- 74 308.00 328.00 10 4.69 11.51 ++++++ ++ * + Angle PSI HIS 75 304.00 324.00 10 4.96 16.01 +++ + * ++ + ++ Angle PHI LYS+ 76 285.00 305.00 16 9.31 15.31 ++++++++ ++++ + + +* Angle PHI LYS+ 77 285.00 305.00 7 4.19 14.50 + +++++ * Angle PSI LYS+ 77 308.00 328.00 8 4.94 17.37 + *++ + ++ + Angle PHI ARG+ 78 287.00 307.00 9 5.19 12.79 ++ + *+ ++++ Angle PSI ARG+ 78 312.00 332.00 17 8.84 22.93 +++++++ +++ ++ ++*++ Angle PHI LEU 79 285.00 305.00 8 3.86 11.78 + ++ ++ +* + Angle PSI LEU 79 310.00 330.00 19 12.33 17.97 +++++++++ +*++++++++ Angle PHI LYS+ 80 286.00 306.00 16 9.47 15.49 +++++++ + ++ +++*++ 57 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.36 +/- 0.29 A (0.99..1.96 A) Average heavy atom RMSD to mean : 2.05 +/- 0.38 A (1.57..2.86 A)