Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 41.10 20 77.3 1.12 0 0.0 0.02 16 24.1 0.36 19 293.1 18.67 2 42.65 22 76.8 1.16 0 0.0 0.01 19 24.8 0.39 20 295.6 16.13 3 43.41 28 77.3 1.30 0 0.0 0.01 20 25.5 0.40 17 272.4 18.77 4 43.50 27 82.2 1.23 0 0.0 0.00 15 22.2 0.37 16 231.9 19.56 5 44.27 27 77.7 1.23 0 0.0 0.00 15 23.2 0.37 23 280.0 16.32 6 44.95 26 82.3 1.17 0 0.0 0.00 16 24.5 0.33 24 297.4 18.63 7 45.29 26 83.4 1.24 0 0.1 0.12 17 26.3 0.33 21 318.5 18.96 8 45.50 23 81.9 1.18 0 0.1 0.13 22 27.0 0.46 24 309.5 16.20 9 45.62 31 82.5 1.22 0 0.1 0.09 16 25.6 0.35 22 293.3 16.57 10 45.68 24 84.2 1.09 0 0.3 0.18 19 25.1 0.28 24 340.7 17.47 11 45.79 22 81.7 1.24 0 0.0 0.00 21 26.4 0.33 21 302.7 19.48 12 45.95 30 86.8 1.23 0 0.1 0.09 22 25.4 0.34 18 272.3 19.93 13 46.40 27 82.6 1.19 0 0.0 0.03 19 25.9 0.50 15 275.1 20.10 14 46.59 27 83.9 1.15 0 0.0 0.00 25 26.5 0.35 19 291.1 16.69 15 46.91 28 82.2 1.13 0 0.0 0.01 21 27.6 0.51 27 317.1 18.63 16 47.15 28 83.8 1.23 0 0.1 0.11 14 25.6 0.39 20 314.0 19.49 17 47.21 24 81.5 1.26 1 0.2 0.21 12 26.5 0.47 22 293.3 20.24 18 47.69 28 87.4 1.21 0 0.0 0.00 21 27.5 0.43 14 252.4 19.23 19 48.08 27 86.7 1.15 1 0.3 0.20 15 27.6 0.49 18 285.4 16.02 20 48.08 29 81.6 1.12 0 0.1 0.09 28 28.4 0.62 21 305.4 16.44 Ave 45.59 26 82.2 1.19 0 0.1 0.07 19 25.8 0.40 20 292.1 18.18 +/- 1.81 3 3.0 0.05 0 0.1 0.07 4 1.5 0.08 3 23.7 1.48 Min 41.10 20 76.8 1.09 0 0.0 0.00 12 22.2 0.28 14 231.9 16.02 Max 48.08 31 87.4 1.30 1 0.3 0.21 28 28.4 0.62 27 340.7 20.24 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ILE 56 - HN ALA 57 3.15 9 0.44 1.20 + + +++ * ++ + # peak 401 # SUP 5.17 Upper QG1 VAL 107 - HN VAL 108 3.40 15 0.65 0.76 ++++ ++ + ++++++ + * # peak 658 # SUP 4.10 Upper QD1 LEU 63 - HN MET 96 4.48 18 0.73 0.95 +++++ ++ ++++++++++* # peak 725 # SUP 1.16 QD2 LEU 63 - HN MET 96 # SUP 0.69 QD1 LEU 73 - HN MET 96 # SUP 0.02 Upper HN ASN 35 - HA GLU- 36 4.00 20 0.90 0.94 ++++++++++*+++++++++ # peak 1115 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 3.02 10 0.58 0.62 + +++ + +* ++ + # peak 1282 # SUP 4.01 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 8 0.50 0.65 +++ + + *+ + # peak 205 # SUP 4.00 Upper QB LYS+ 106 - HB VAL 108 3.30 20 1.09 1.23 ++++*+++++++++++++++ # peak 2228 # SUP 1.32 Upper HA SER 82 - QB ALA 84 3.47 20 0.93 1.08 ++++++++*+++++++++++ # peak 2407 # SUP 2.81 Upper HG2 GLN 30 - HE21 GLN 30 3.49 8 0.33 0.67 +++* + ++ + # peak 2451 # SUP 4.16 Upper HE22 GLN 30 - QD2 LEU 31 3.70 7 0.45 0.76 + + + *+ + + # peak 2477 # SUP 3.20 Upper HB2 LYS+ 38 - HN THR 39 3.26 20 0.78 0.83 ++++++++*+++++++++++ # peak 2530 # SUP 5.31 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.18 20 1.03 1.30 ++*+++++++++++++++++ # peak 2583 # SUP 4.19 HB VAL 42 - HB2 LEU 71 # SUP 1.92 Upper HB3 ASP- 44 - QD PHE 45 3.72 20 0.73 0.82 ++++++++++++++++*+++ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.56 16 0.69 0.82 +++++*++ ++++ ++++ # peak 2644 # SUP 1.77 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN ALA 57 3.70 6 0.33 0.86 + + + + + * # peak 2694 # SUP 4.64 Upper QD1 ILE 56 - HN LYS+ 112 3.59 16 0.70 1.04 + ++ ++++++ +*+++++ # peak 2696 # SUP 1.74 Upper HA PHE 72 - HG LEU 73 3.37 9 0.58 1.10 + ++ + + *++ + # peak 2877 # SUP 2.51 HB3 LEU 67 - HA PHE 72 # SUP 0.46 HG12 ILE 19 - HA PHE 72 # SUP 0.02 Upper HB VAL 83 - HN ALA 84 3.20 8 0.37 0.90 + *++++ + + # peak 2929 # SUP 5.34 Upper HB3 TRP 87 - HE3 TRP 87 3.17 20 0.88 0.90 +++++++++++++*++++++ # peak 2951 # SUP 3.26 Upper HD1 TRP 87 - QG2 ILE 89 3.48 20 0.76 0.91 +++++*++++++++++++++ # peak 2965 # SUP 0.75 Upper QG1 VAL 42 - HB3 PHE 95 3.60 12 0.58 0.86 + +++++ + + + ++* # peak 3041 # SUP 0.75 QB ALA 64 - HB3 PHE 95 # SUP 0.40 Upper HA SER 37 - HA LYS+ 38 3.51 20 1.09 1.24 ++++++++++*+++++++++ # peak 3097 # SUP 5.56 HA LEU 40 - HA GLU- 100 # SUP 0.08 HA LYS+ 38 - HA LEU 40 # SUP 0.44 Upper QG2 VAL 107 - QB GLU- 114 2.87 10 0.41 0.76 *+ + ++ + ++ + + # peak 3180 # SUP 0.99 Upper HA LYS+ 106 - QG2 VAL 108 3.91 6 0.57 0.86 + + + * + + # peak 3202 # SUP 1.42 Upper QD PHE 59 - QG2 THR 118 3.36 7 0.54 0.68 ++ ++ * + + # peak 3302 # SUP 3.36 Upper HA ILE 119 - QB ALA 120 3.75 11 0.67 1.12 + * + ++ + ++ +++ # peak 3304 # SUP 5.06 HA ILE 119 - HD2 LYS+ 121 # SUP 2.24 HG LEU 115 - HA ILE 119 # SUP 0.33 Upper QD1 ILE 119 - HN HIS 122 3.42 6 0.51 0.96 + + + + + * # peak 3326 # SUP 1.31 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD PHE 59 - HN LEU 115 4.48 11 0.56 1.02 +++ + ++ + + ++* # peak 148 # SUP 2.90 Upper HB2 PRO 58 - QD PHE 59 4.14 18 0.95 1.23 +++++++++++++ +*+++ # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 2.10 Angle PSI ALA 20 109.00 143.00 8 4.82 11.10 ++ +* + +++ Angle PHI GLU- 29 284.00 304.00 9 4.92 9.82 + ++ + * ++ ++ Angle PHI ASN 35 285.00 305.00 20 8.82 12.11 ++++++++++++++++++*+ Angle PSI LYS+ 38 25.00 51.00 14 5.83 9.93 ++++++ * + ++ ++++ Angle PSI THR 39 117.00 143.00 19 8.67 14.26 +++++++++*+++++++ ++ Angle PHI LEU 40 256.00 292.00 19 8.49 12.68 +++++++++*+++++++ ++ Angle PSI LEU 40 105.00 139.00 8 3.44 9.20 + +++ *+ + + Angle PSI ASP- 44 102.00 128.00 14 5.69 10.00 +++ *+ ++ ++++++ + Angle PSI CYSS 53 308.00 328.00 6 3.53 9.75 *+ +++ + Angle PHI ARG+ 54 282.00 302.00 8 4.42 13.37 *+ ++ +++ + Angle PSI PRO 58 317.00 327.00 13 5.34 10.19 ++++ +*+ ++ ++ + + Angle PHI PHE 59 280.00 300.00 14 7.08 14.92 +++ *+ +++ ++ ++++ Angle PSI VAL 70 114.00 134.00 16 7.70 13.94 +++ ++++*++ ++ ++++ Angle PSI LEU 71 116.00 136.00 12 5.53 11.61 + + *+++ ++ +++ + Angle PHI LYS+ 81 292.00 312.00 7 4.33 10.28 * +++ + + + Angle PSI SER 82 316.00 336.00 17 7.73 12.09 +++ ++++++++*++ +++ Angle PSI VAL 83 303.00 323.00 9 3.61 8.51 +++* ++++ + Angle PSI SER 85 309.00 329.00 6 3.55 6.56 *+++ ++ Angle PSI TRP 87 350.00 10.00 7 4.11 6.84 ++* ++ + + Angle PHI LYS+ 99 206.00 226.00 6 3.84 7.80 + + + + + * Angle PSI ASP- 105 136.00 156.00 15 6.25 9.08 +++* +++++ ++ + +++ Angle PSI LYS+ 106 129.00 157.00 19 7.84 11.04 +*+++++++++++++ ++++ Angle PSI VAL 107 121.00 145.00 20 18.18 20.24 ++++++++++++++++*+++ Angle PHI VAL 108 242.00 276.00 10 4.58 10.88 + +++* +++ ++ Angle PSI LYS+ 111 112.00 174.00 17 7.95 12.93 +++++ +++++++*++++ Angle PSI ALA 120 308.00 328.00 10 5.39 9.63 + ++ ++ + *+ ++ 29 violated distance constraints. 26 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.61 +/- 0.10 A (0.43..0.81 A) Average heavy atom RMSD to mean : 1.05 +/- 0.10 A (0.90..1.25 A)