Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 49.89 27 82.7 1.22 32 28.4 0.39 23 304.2 16.63 2 50.09 27 84.3 1.33 21 27.3 0.36 22 306.0 15.95 3 51.09 25 79.6 1.41 35 30.9 0.48 26 348.1 16.65 4 51.34 24 84.1 1.35 27 30.7 0.46 34 419.0 18.76 5 51.71 29 81.5 1.36 26 29.9 0.48 26 336.7 13.33 6 51.81 25 83.2 1.51 28 31.8 0.42 22 302.6 14.50 7 52.62 32 84.5 1.43 25 28.7 0.41 28 346.5 13.63 8 52.65 28 84.6 1.48 30 30.6 0.42 24 318.2 14.72 9 52.76 26 84.7 1.36 26 31.5 0.47 25 333.8 17.50 10 53.06 29 85.8 1.36 26 29.5 0.42 27 331.2 15.77 11 53.84 31 83.9 1.47 25 28.4 0.71 21 309.2 16.38 12 53.91 25 85.9 1.30 36 32.9 0.52 21 286.5 18.66 13 54.14 31 87.3 1.17 33 33.7 0.34 32 352.1 19.56 14 54.36 27 88.6 1.46 41 34.7 0.36 27 357.2 15.17 15 54.42 29 87.3 1.28 35 33.4 0.42 27 391.5 16.54 16 54.90 33 87.6 1.20 25 30.5 0.47 25 347.1 16.66 17 54.95 33 87.0 1.28 30 29.9 0.55 20 301.7 15.82 18 54.97 32 86.1 1.46 30 30.8 0.62 29 369.3 15.13 19 55.01 33 87.6 1.31 26 29.5 0.64 26 347.8 16.23 20 55.11 32 88.9 1.40 38 31.1 0.43 23 319.0 12.93 Ave 53.13 29 85.3 1.36 30 30.7 0.47 25 336.4 16.03 +/- 1.64 3 2.4 0.09 5 1.9 0.10 4 31.9 1.72 Min 49.89 24 79.6 1.17 21 27.3 0.34 20 286.5 12.93 Max 55.11 33 88.9 1.51 41 34.7 0.71 34 419.0 19.56 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 3.14 9 0.56 1.39 + + ++* + +++ # peak 401 # SUP 5.17 Upper QG1 VAL 107 - HN VAL 108 3.39 16 0.67 0.79 + + ++++ +++++++++* # peak 658 # SUP 4.66 Upper HN ASN 35 - HA GLU- 36 3.99 20 0.93 1.01 +++++++++++++++++++* # peak 1115 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 3.01 16 0.62 0.63 ++++++ +++ ++++ *+ + # peak 1282 # SUP 4.01 Upper HA ARG+ 54 - HG2 ARG+ 54 2.99 6 0.22 0.69 + * + + + + # peak 540 # SUP 5.69 Upper HA LYS+ 74 - QE LYS+ 74 2.76 7 0.41 0.93 ++ + + * + + # peak 857 # SUP 4.93 Upper HA LEU 115 - QD2 LEU 115 2.98 6 0.40 1.15 * + ++ + + # peak 1477 # SUP 7.40 Upper QB LYS+ 106 - HB VAL 108 3.32 20 0.96 1.13 +++++++++++++++++++* # peak 2228 # SUP 1.89 Upper HA VAL 83 - HD1 TRP 87 3.71 13 0.66 0.91 *+ ++++++++ +++ # peak 2385 # SUP 4.31 Upper HA SER 82 - QB ALA 84 3.49 20 1.00 1.14 ++++++++++*+++++++++ # peak 2407 # SUP 2.85 Upper HB2 LYS+ 38 - HN THR 39 3.29 20 0.76 0.81 +++++++++++++*++++++ # peak 2530 # SUP 5.36 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.20 20 1.04 1.30 +++++*++++++++++++++ # peak 2583 # SUP 4.18 HB VAL 42 - HB2 LEU 71 # SUP 1.84 Upper HB3 ASP- 44 - QD PHE 45 3.74 20 0.88 1.09 +++++++++++++++++++* # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.58 10 0.60 0.85 + + +*++ + +++ # peak 2644 # SUP 1.80 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN PHE 59 3.38 7 0.43 1.10 + + + * ++ + # peak 2693 # SUP 1.58 Upper HB3 TRP 87 - HE3 TRP 87 3.19 20 0.86 0.92 +++++++++++++++++++* # peak 2951 # SUP 3.19 Upper HD1 TRP 87 - QG2 ILE 89 3.51 20 0.79 0.95 ++++++*+++++++++++++ # peak 2965 # SUP 0.63 Upper HA SER 37 - HA LYS+ 38 3.53 18 0.97 1.22 *++++++++++++++++ + # peak 3097 # SUP 5.57 HA LEU 40 - HA GLU- 100 # SUP 0.08 HA LYS+ 38 - HA LEU 40 # SUP 0.44 Upper HB VAL 107 - QD2 LEU 115 3.88 19 0.75 0.97 +++++++++++ *+++++++ # peak 3172 # SUP 0.75 QD2 LEU 63 - HB VAL 107 # SUP 0.31 QD1 LEU 63 - HB VAL 107 # SUP 0.02 Upper QG1 VAL 107 - HB ILE 119 3.24 20 1.24 1.47 ++++++++++*+++++++++ # peak 3185 # SUP 0.67 QG1 VAL 107 - HB VAL 108 # SUP 4.32 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA LYS+ 106 - QG2 VAL 108 3.93 19 0.76 0.93 ++++++++ ++++++++++* # peak 3202 # SUP 1.42 Upper QD PHE 95 - QD2 LEU 115 3.37 13 0.59 1.51 +++ * +++ +++ ++ + # peak 3258 # SUP 1.28 Upper QD PHE 59 - QG2 THR 118 3.38 7 0.49 0.71 + + *++ ++ # peak 3302 # SUP 3.90 Upper HA ILE 119 - QB ALA 120 3.77 10 0.62 1.05 + +++++ + * ++ # peak 3304 # SUP 5.23 HA ILE 119 - HD2 LYS+ 121 # SUP 3.15 Upper QD PHE 55 - QD2 LEU 115 4.06 14 0.70 1.32 + + *+ + ++++ +++++ # peak 125 # SUP 1.78 Upper QD1 ILE 56 - QD PHE 60 3.66 18 1.00 1.48 +++++++*++++++ ++++ # peak 138 # SUP 0.99 QD PHE 60 - QD2 LEU 73 # SUP 1.21 Upper QD PHE 97 - HA THR 118 3.91 6 0.49 1.01 ++ *+ + + # peak 141 # SUP 1.01 QD PHE 97 - HA ILE 119 # SUP 1.09 Upper QD PHE 59 - HN LEU 115 4.44 7 0.51 1.26 * + ++ +++ # peak 148 # SUP 2.99 Upper HB2 PRO 58 - QD PHE 59 4.09 19 1.08 1.46 +++++++++++++*+++++ # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 2.09 Angle PSI ALA 20 109.00 143.00 7 4.58 7.54 * ++ + + + + Angle PHI ASN 35 285.00 305.00 20 7.86 11.61 ++++++++*+++++++++++ Angle PSI LYS+ 38 25.00 51.00 13 5.40 8.87 + ++++++ ++ ++*+ Angle PSI THR 39 117.00 143.00 14 5.83 9.78 +++++ ++++ *+ ++ + Angle PHI LEU 40 256.00 292.00 14 6.26 10.59 ++ ++ +++++* +++ + Angle PSI VAL 42 110.00 132.00 6 3.19 9.01 *+ + + ++ Angle PSI ASP- 44 102.00 128.00 15 6.48 10.63 +++++ +++++* ++ ++ Angle PSI ALA 47 109.00 151.00 9 4.09 8.28 +++ + *++ + + Angle PSI SER 48 322.00 342.00 8 4.07 10.47 +++ + +++ * Angle PSI CYS 53 308.00 328.00 17 8.14 13.49 +++++++++*+++ + +++ Angle PHI ARG+ 54 282.00 302.00 19 8.73 12.68 ++++++++++*+++++ +++ Angle PHI PHE 59 280.00 300.00 15 8.80 15.99 +++*+ ++++ ++++ ++ Angle PSI PHE 59 313.00 333.00 10 4.10 8.77 + +++ + + + ++ * Angle PHI PHE 60 287.00 307.00 13 5.50 11.16 ++ + + ++++++++* Angle PSI VAL 70 114.00 134.00 19 10.30 14.58 +++++++ +++++++++*++ Angle PHI LEU 71 230.00 270.00 12 6.39 12.42 ++ + ++ + ++ * +++ Angle PHI PHE 72 237.00 271.00 11 5.90 11.66 *+++ ++ + ++++ Angle PHI LEU 73 225.00 253.00 11 6.19 16.66 ++ +++ ++ +*+ + Angle PSI SER 82 316.00 336.00 14 5.70 9.46 +++ +++++ +++ *++ Angle PSI VAL 83 303.00 323.00 15 5.92 9.51 *+ + ++++++++++++ Angle PSI SER 85 309.00 329.00 10 5.44 10.04 +*+++ ++ + + + Angle PSI ASP- 105 136.00 156.00 16 9.31 14.35 ++++++ *++ +++++++ Angle PHI VAL 107 216.00 244.00 19 8.82 11.69 + ++++++++++++++*+++ Angle PSI VAL 107 121.00 145.00 20 15.51 19.56 ++++++++++++*+++++++ Angle PHI VAL 108 242.00 276.00 7 4.44 8.81 ++ +++ * + Angle PSI LYS+ 111 112.00 174.00 9 5.03 12.54 * ++ +++ +++ Angle PSI LEU 115 307.00 327.00 7 3.52 10.76 ++ * + +++ Angle PHI GLN 116 286.00 306.00 6 3.97 18.76 ++* + + + Angle PSI ALA 120 308.00 328.00 14 7.02 15.93 + +++++++ + ++* ++ 29 violated distance constraints. 29 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.70 +/- 0.08 A (0.58..0.88 A) Average heavy atom RMSD to mean : 1.19 +/- 0.10 A (1.00..1.38 A)