Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.86 33 11.7 0.44 4 8.2 0.28 4 161.3 26.36 2 6.54 46 11.9 0.40 4 8.2 0.25 5 157.7 30.05 3 6.62 42 12.9 0.81 1 7.4 0.33 6 171.6 25.63 4 6.92 57 15.9 0.51 4 9.3 0.28 3 147.6 25.85 5 6.93 47 13.6 0.81 3 8.3 0.30 5 153.9 26.78 6 7.12 45 14.3 0.79 2 8.7 0.33 6 165.5 26.31 7 7.22 54 15.1 0.64 3 8.3 0.25 7 184.9 27.88 8 7.44 57 15.0 0.64 4 10.4 0.24 7 178.1 25.85 9 7.46 56 15.7 0.64 4 10.6 0.27 7 192.0 25.59 10 7.48 52 16.3 0.75 1 7.5 0.32 10 189.4 25.99 11 7.59 53 14.8 0.60 6 9.6 0.29 7 181.2 26.19 12 7.64 56 16.2 0.48 4 11.3 0.27 6 188.2 26.03 13 7.64 54 15.6 0.69 6 9.5 0.31 11 203.4 26.23 14 7.75 59 15.9 0.48 2 9.7 0.23 5 161.4 29.90 15 7.86 58 16.9 0.69 2 8.2 0.35 5 165.4 26.68 16 7.88 53 16.3 0.73 3 9.0 0.33 7 185.2 25.73 17 7.93 50 15.2 0.56 4 9.7 0.31 9 191.0 26.82 18 8.24 69 17.8 0.57 2 11.7 0.24 8 191.5 25.73 19 8.31 61 17.0 0.67 3 9.0 0.34 8 191.9 28.07 20 8.31 54 16.4 0.64 3 9.8 0.31 9 218.3 25.81 Ave 7.44 53 15.2 0.63 3 9.2 0.29 7 179.0 26.67 +/- 0.62 7 1.6 0.12 1 1.1 0.04 2 17.5 1.28 Min 5.86 33 11.7 0.40 1 7.4 0.23 3 147.6 25.59 Max 8.31 69 17.8 0.81 6 11.7 0.35 11 218.3 30.05 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 HN ILE 56 - HN ALA 57 3.31 9 0.33 0.81 * ++ + + ++ ++ # peak 401 # SUP 4.52 Upper HA PRO 68 - HN VAL 70 4.38 9 0.11 0.52 + ++ +++ *+ + # peak 430 # SUP 1.07 Upper HN VAL 42 - HN LEU 71 4.65 6 0.07 0.19 +++++ * # peak 435 # SUP 2.34 Upper HN LYS+ 99 - HN LYS+ 102 3.56 10 0.12 0.46 + +++ ++ *+++ # peak 523 # SUP 0.54 Upper HN LYS+ 111 - HN LYS+ 112 4.19 12 0.11 0.24 + + ++ ++ *+++++ # peak 556 # SUP 5.34 Upper HB2 LEU 123 - HN ALA 124 4.17 6 0.05 0.16 * ++ ++ + # peak 592 # SUP 4.43 Upper HN LEU 123 - HB2 LEU 123 3.12 6 0.06 0.24 + ++ + * + # peak 597 # SUP 6.15 Upper HB VAL 41 - HN LEU 98 4.14 8 0.09 0.18 + + + *+ +++ # peak 708 # SUP 2.68 HN LEU 98 - HG12 ILE 103 # SUP 2.09 Upper HB2 GLN 90 - HN ALA 91 4.43 15 0.12 0.25 + +++ +++++++*++ + # peak 743 # SUP 4.96 Upper HB3 GLN 90 - HN ALA 91 3.95 14 0.16 0.27 + +++ ++++++ *++ + # peak 744 # SUP 4.96 Upper HN LEU 67 - HD2 PRO 68 4.72 7 0.07 0.30 + +* ++ + + # peak 872 # SUP 4.00 Upper HN CYS 50 - HN CYS 53 4.90 11 0.15 0.48 +++ ++ + *+ +++ # peak 973 # SUP 0.75 Upper HG LEU 40 - HN VAL 41 3.77 6 0.08 0.42 + +* + + + # peak 1027 # SUP 3.87 Upper HN TRP 27 - QG2 VAL 75 4.62 10 0.10 0.19 + + ++++ +++* # peak 1137 # SUP 0.90 Upper HN ILE 89 - QD1 ILE 89 3.84 6 0.06 0.28 ++ * + ++ # peak 1234 # SUP 5.86 Upper HA THR 23 - HN LEU 80 4.14 6 0.10 0.39 *+ + + ++ # peak 1304 # SUP 1.46 HA ASP- 78 - HN LEU 80 # SUP 2.33 Upper QE LYS+ 33 - HN ALA 34 4.35 7 0.06 0.24 ++ ++ *+ + # peak 1305 # SUP 5.13 HB2 ASP- 76 - HN LEU 80 # SUP 1.69 Upper HA GLU- 29 - HB2 GLU- 29 2.86 14 0.10 0.17 ++ ++++++ ++ ++ +* # peak 193 # SUP 4.82 Upper HA LEU 73 - QD2 LEU 73 3.09 6 0.10 0.37 ++ ++ *+ # peak 831 # SUP 5.35 Upper HB2 GLU- 100 - HG2 GLU- 100 2.85 19 0.16 0.21 +++++++++ +++++++++* # peak 1201 # SUP 3.24 Upper HB3 GLU- 100 - HG2 GLU- 100 2.57 6 0.05 0.16 + + + + + * # peak 1205 # SUP 3.24 Upper HB2 GLN 116 - HG2 GLN 116 2.70 15 0.14 0.36 + ++ +++++++++++ * # peak 1489 # SUP 5.54 Upper HA ILE 119 - QD1 ILE 119 3.45 20 0.22 0.32 +++++++++++++++++++* # peak 1502 # SUP 5.88 Upper HA MET 92 - HG2 MET 92 3.23 8 0.05 0.14 + + + +++ *+ # peak 2223 # SUP 2.49 Upper HA ASN 28 - HG LEU 31 3.96 7 0.12 0.42 ++ + + + + * # peak 2292 # SUP 3.00 Upper HA GLU- 29 - HN GLN 30 3.46 13 0.11 0.17 +++ + + ++++ + ++* # peak 2441 # SUP 5.75 Upper HG3 GLN 30 - HE21 GLN 30 3.94 6 0.06 0.21 + +* + + + # peak 2452 # SUP 3.47 Upper HN ILE 56 - QG2 ILE 56 3.08 9 0.13 0.41 * ++ + + ++ ++ # peak 2497 # SUP 6.24 Upper HA LEU 40 - QD1 LEU 40 3.94 7 0.07 0.12 ++ + *+ ++ # peak 2544 # SUP 4.66 Upper QD2 LEU 40 - HB2 HIS 122 3.73 8 0.09 0.21 ++ + * + +++ # peak 2562 # SUP 1.55 Upper QG2 VAL 42 - HN VAL 43 4.04 8 0.09 0.22 + ++ +*+ ++ # peak 2585 # SUP 5.15 Upper QB ALA 47 - QB CYS 50 3.74 10 0.09 0.28 + +++ +*+ +++ # peak 2627 # SUP 4.21 Upper HB3 PRO 52 - HD3 PRO 93 3.98 10 0.12 0.41 + + +*++ ++ ++ # peak 2632 # SUP 1.50 HB3 PRO 52 - HB3 CYS 53 # SUP 4.28 Upper HN ILE 56 - QD1 ILE 56 3.68 9 0.09 0.25 + ++++++ +* # peak 2695 # SUP 4.58 Upper HN ASP- 62 - HB2 LEU 63 4.41 11 0.10 0.19 ++ * +++ ++ ++ + # peak 2771 # SUP 4.55 Upper QG1 VAL 70 - HZ PHE 72 3.99 8 0.07 0.28 + ++* + ++ + # peak 2864 # SUP 1.96 QG1 VAL 70 - QD PHE 72 # SUP 2.75 Upper HA PHE 72 - HG LEU 73 3.64 6 0.06 0.24 + ++ + +* # peak 2877 # SUP 2.51 Upper HG3 GLN 30 - HA LEU 73 3.91 10 0.10 0.21 +++ ++*+ + + + # peak 2887 # SUP 0.02 HB2 GLN 30 - HA LEU 73 # SUP 0.02 Upper HA TRP 87 - HE3 TRP 87 3.25 7 0.08 0.15 + ++ + + + * # peak 2949 # SUP 3.31 Upper QG2 ILE 89 - QG GLN 90 3.80 6 0.12 0.32 + ++* ++ # peak 2968 # SUP 5.49 Upper QD1 ILE 89 - HB THR 94 3.84 8 0.09 0.21 * +++ ++++ # peak 3023 # SUP 0.75 Upper HB2 PHE 45 - HB THR 94 3.67 11 0.11 0.19 ++ +++ *++ +++ # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.42 16 0.21 0.33 ++ +++ +++++++*++ + # peak 3027 # SUP 3.30 Upper QD1 ILE 89 - QG2 THR 94 3.26 16 0.20 0.33 ++ +++ +++++*++++ + # peak 3044 # SUP 0.75 Upper HA LEU 98 - HN ASP- 105 4.12 13 0.11 0.23 + + ++++++ ++*++ # peak 3077 # SUP 3.81 Upper HA GLU- 100 - HN GLY 101 3.46 10 0.08 0.17 + +*++ + + ++ + # peak 3098 # SUP 3.85 Upper HE3 TRP 87 - QD1 ILE 103 3.85 12 0.12 0.17 + + * ++ ++ +++++ # peak 3127 # SUP 0.75 Upper HN ILE 103 - HG13 ILE 103 4.16 6 0.06 0.20 * + + + ++ # peak 3130 # SUP 6.23 Upper HA LYS+ 102 - HB ILE 103 4.30 7 0.09 0.32 + + ++ + +* # peak 3132 # SUP 4.75 Upper QG2 VAL 107 - HB3 LYS+ 111 3.28 11 0.12 0.35 + ++ +++++ + * + # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.70 Upper QG GLU- 114 - HN LEU 115 4.21 10 0.09 0.21 + +++ ++ + + + * # peak 3238 # SUP 5.60 Upper QG1 VAL 107 - QG GLU- 114 3.37 9 0.11 0.44 ++++ *+ ++ + # peak 3239 # SUP 0.93 Upper QG1 VAL 107 - HA THR 118 3.64 17 0.20 0.38 +++++++++ ++++*+++ # peak 3286 # SUP 1.50 Upper QB ALA 47 - HZ2 TRP 49 4.15 9 0.10 0.21 + ++ ++ +* + + # peak 119 # SUP 2.13 Upper QD PHE 97 - HB2 LEU 104 3.91 10 0.10 0.16 + + +++++ *+ + # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.34 20 0.32 0.45 ++++++++++++++*+++++ # peak 150 # SUP 0.02 QD PHE 59 - HA THR 118 # SUP 0.02 Upper QD PHE 95 - QD2 LEU 115 4.37 14 0.14 0.32 +++* + +++ +++++ + # peak 247 # SUP 0.72 Upper QG1 VAL 42 - QD PHE 95 4.12 14 0.17 0.40 +++++ +++ ++ *+ ++ # peak 248 # SUP 0.75 Upper HB3 LYS+ 121 - HD2 HIS 122 4.38 9 0.10 0.24 +++ * + ++++ # peak 254 # SUP 5.00 Angle PSI THR 39 117.00 143.00 9 5.15 9.08 ++++* ++ + + Angle PHI LEU 40 256.00 292.00 9 4.86 8.95 ++++*+ +++ Angle PSI SER 48 322.00 342.00 10 4.71 8.39 + ++ + + + +*++ Angle PSI PRO 58 317.00 327.00 6 3.44 7.52 + ++ + + * Angle PSI ALA 91 120.00 154.00 20 25.81 28.75 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 26.09 30.05 +*++++++++++++++++++ Angle PSI MET 92 103.00 165.00 16 12.43 16.63 +* +++ ++++++++++ + Angle PSI ALA 120 308.00 328.00 12 5.27 7.59 *++ ++ ++ +++ + + 59 violated distance constraints. 8 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.62 +/- 0.12 A (0.43..0.91 A) Average heavy atom RMSD to mean : 1.08 +/- 0.09 A (0.91..1.25 A)