Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.57 46 12.9 0.41 3 7.2 0.25 2 81.4 8.59 2 4.03 51 14.2 0.50 3 7.0 0.22 3 87.8 10.36 3 4.17 61 16.3 0.42 1 6.3 0.28 3 86.9 8.89 4 4.18 52 14.5 0.44 1 6.7 0.21 3 84.9 11.86 5 4.35 56 14.3 0.76 2 6.4 0.23 6 115.8 13.06 6 4.37 53 15.3 0.36 1 8.2 0.23 3 81.7 10.94 7 4.37 49 13.8 0.47 1 7.7 0.28 6 104.5 12.57 8 4.44 57 14.5 0.49 3 6.6 0.33 3 83.2 7.96 9 4.57 50 14.1 0.49 3 7.6 0.24 4 96.0 13.29 10 4.57 57 15.5 0.54 0 6.7 0.20 1 105.7 10.70 11 4.66 55 14.8 0.53 0 6.7 0.19 5 123.8 13.37 12 4.69 62 16.4 0.54 0 6.4 0.19 3 81.7 13.02 13 4.74 62 16.2 0.53 2 7.2 0.22 4 81.0 9.28 14 4.80 63 16.1 0.66 0 7.7 0.18 4 103.0 12.54 15 4.81 65 17.0 0.53 2 8.4 0.25 3 96.9 13.87 16 4.88 59 16.0 0.56 0 8.9 0.20 3 117.9 11.87 17 4.90 59 16.7 0.62 2 7.5 0.23 1 84.0 9.27 18 4.99 69 18.4 0.39 0 7.4 0.19 3 121.8 12.71 19 5.00 63 15.9 0.43 2 8.3 0.27 5 112.0 12.32 20 5.10 58 16.1 0.50 5 8.1 0.28 3 104.2 10.38 Ave 4.56 57 15.5 0.51 2 7.3 0.23 3 97.7 11.34 +/- 0.37 6 1.3 0.09 1 0.7 0.04 1 14.5 1.77 Min 3.57 46 12.9 0.36 0 6.3 0.18 1 81.0 7.96 Max 5.10 69 18.4 0.76 5 8.9 0.33 6 123.8 13.87 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 HA THR 46 - HN THR 77 4.47 7 0.09 0.16 + + + +*+ + # peak 462 # SUP 1.22 Upper HA TRP 87 - HN ILE 89 4.46 20 0.27 0.40 *+++++++++++++++++++ # peak 494 # SUP 0.81 Upper HN LYS+ 111 - HN LYS+ 112 4.24 8 0.08 0.18 *+ + ++ +++ # peak 556 # SUP 5.34 Upper HG LEU 115 - HN GLN 116 3.95 9 0.09 0.31 + ++*+ ++ + + # peak 623 # SUP 7.47 Upper HG LEU 104 - HN ASP- 105 4.67 10 0.12 0.30 +++ ++ ++* + + # peak 644 # SUP 6.68 Upper HN LEU 98 - HG12 ILE 103 4.19 16 0.18 0.30 ++++++ + ++ +++*+++ # peak 708 # SUP 2.07 Upper HN LEU 98 - QD1 LEU 98 4.29 8 0.10 0.39 ++++ + + *+ # peak 711 # SUP 4.68 Upper HB3 GLN 90 - HN ALA 91 4.00 10 0.13 0.33 ++ + * + + + ++ + # peak 744 # SUP 4.96 Upper HN TRP 87 - QB ALA 88 4.65 10 0.14 0.37 +++ + + + + ++ * # peak 773 # SUP 2.05 Upper QD2 LEU 73 - HN LYS+ 74 3.95 15 0.20 0.42 ++++ ++ *++++ + +++ # peak 837 # SUP 5.93 Upper HG LEU 71 - HN PHE 72 4.36 6 0.06 0.17 + ++ + + * # peak 849 # SUP 0.02 Upper HN LEU 67 - HG LEU 67 3.58 6 0.08 0.31 + + * + + + # peak 877 # SUP 5.62 Upper HG LEU 63 - HN ALA 64 4.82 8 0.13 0.30 +++ + *+ ++ # peak 896 # SUP 6.76 Upper QD2 LEU 63 - HN ALA 64 4.36 10 0.10 0.28 *+ + + +++++ + # peak 898 # SUP 5.89 Upper HN ASP- 44 - HB2 LEU 73 4.72 9 0.07 0.18 ++* + + + + + + # peak 1005 # SUP 3.20 Upper QD1 LEU 40 - HN VAL 42 4.72 12 0.09 0.20 ++++ ++ *++++ + # peak 1021 # SUP 0.80 Upper HG LEU 40 - HN VAL 41 3.81 12 0.09 0.19 ++++ ++ +*+ ++ + # peak 1027 # SUP 3.75 Upper HN ASN 28 - HG3 GLU- 29 4.82 6 0.10 0.16 + + + * ++ # peak 1127 # SUP 3.78 Upper HE1 TRP 27 - QD2 LEU 80 4.64 19 0.16 0.22 ++++ +++++++++*+++++ # peak 1139 # SUP 1.65 Upper HB2 CYS 53 - HN ARG+ 54 3.70 6 0.04 0.14 * + + ++ + # peak 1249 # SUP 5.07 Upper HA GLU- 29 - HB2 GLU- 29 2.88 18 0.13 0.17 +++++++++ +++++*+++ # peak 193 # SUP 4.48 Upper HA LEU 31 - QD1 LEU 31 3.56 20 0.24 0.31 +++++++++++++++*++++ # peak 228 # SUP 4.84 Upper HB3 LEU 63 - QD2 LEU 63 3.09 8 0.05 0.12 +++ * ++ ++ # peak 656 # SUP 5.98 Upper HA LEU 73 - QD2 LEU 73 3.11 11 0.18 0.35 +++ + + + + + *++ # peak 831 # SUP 5.91 Upper HB3 LEU 73 - QD2 LEU 73 3.08 11 0.07 0.13 +++ * + + + + +++ # peak 849 # SUP 5.91 Upper HA LYS+ 81 - QG LYS+ 81 3.17 11 0.07 0.14 +++ + ++++ *++ # peak 951 # SUP 5.27 Upper HA VAL 83 - QG1 VAL 83 3.08 9 0.05 0.12 + + + + +++ + * # peak 985 # SUP 4.24 Upper HB2 GLU- 100 - HG2 GLU- 100 2.86 18 0.14 0.20 ++++++*+++++++ ++++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.59 9 0.10 0.24 + + ++++ *++ # peak 1205 # SUP 3.25 Upper HA LEU 104 - QD2 LEU 104 3.00 10 0.14 0.34 +*+ ++ +++ + + # peak 1271 # SUP 5.92 Upper HA VAL 108 - QG2 VAL 108 3.09 6 0.04 0.11 + + + + *+ # peak 1349 # SUP 3.30 Upper HB2 GLN 116 - HG2 GLN 116 2.72 6 0.08 0.22 + + ++ * + # peak 1489 # SUP 5.50 Upper HA ILE 119 - QD1 ILE 119 3.47 20 0.19 0.23 ++++++++++*+++++++++ # peak 1502 # SUP 5.71 Upper HB3 CYS 21 - QD1 LEU 73 4.11 11 0.11 0.20 + ++ + ++++ *++ # peak 2360 # SUP 0.75 Upper HB3 CYS 21 - HD2 HIS 22 4.39 12 0.13 0.25 + ++ ++ *+ ++ +++ # peak 2363 # SUP 4.09 Upper HA SER 82 - HN SER 85 3.87 7 0.07 0.19 + + ++ * + + # peak 2403 # SUP 1.91 Upper HB3 TRP 27 - HN ASN 28 3.96 13 0.13 0.30 + + ++ + *++++ ++ + # peak 2431 # SUP 6.07 Upper HA ASN 28 - HN GLN 30 4.18 9 0.09 0.14 + + + +* ++ + + # peak 2433 # SUP 3.74 Upper HA GLU- 29 - HN GLN 30 3.34 20 0.25 0.27 ++++++++++++++*+++++ # peak 2441 # SUP 5.13 Upper HB3 GLU- 29 - HN GLN 30 3.41 19 0.20 0.37 ++++++++++*+++ +++++ # peak 2443 # SUP 4.35 Upper HG3 GLN 30 - HE21 GLN 30 3.96 18 0.18 0.20 ++++++*+++++ + +++++ # peak 2452 # SUP 3.46 Upper HB3 GLN 30 - HG LEU 31 3.85 13 0.10 0.15 +++ ++ +++ *+ + ++ # peak 2454 # SUP 5.74 Upper HB2 LYS+ 38 - HN THR 39 3.54 18 0.16 0.26 ++++++ ++ +++++++*++ # peak 2530 # SUP 5.13 Upper HB2 TRP 49 - HD1 TRP 49 3.67 20 0.22 0.26 +++*++++++++++++++++ # peak 2622 # SUP 4.39 Upper QB ALA 84 - HA SER 85 3.45 20 0.25 0.34 +++++++++++++++*++++ # peak 2747 # SUP 2.33 Upper HN LEU 63 - HG LEU 63 3.75 9 0.12 0.62 +++ + ++ *++ # peak 2775 # SUP 7.61 Upper QG1 VAL 70 - HZ PHE 72 4.01 7 0.10 0.31 + + +* +++ # peak 2864 # SUP 2.90 Upper HN LEU 71 - QD2 LEU 71 4.07 12 0.11 0.24 + +++ ++* + + +++ # peak 2873 # SUP 5.85 Upper HA THR 23 - QD2 LEU 80 2.89 8 0.07 0.15 * + + + + +++ # peak 2916 # SUP 3.38 Upper HN THR 23 - QD2 LEU 80 3.75 8 0.06 0.23 * +++ + + + + # peak 2917 # SUP 1.78 Upper QD1 LEU 80 - HN LYS+ 81 3.57 13 0.14 0.36 +++* ++ + + + ++ ++ # peak 2919 # SUP 3.72 Upper HB VAL 83 - HN ALA 84 3.47 12 0.12 0.28 + + ++ + + +++ +*+ # peak 2929 # SUP 5.28 Upper QG2 VAL 83 - HA ALA 84 3.99 8 0.06 0.16 * + + + +++ + # peak 2934 # SUP 3.55 Upper HD3 PRO 93 - QB ALA 110 3.96 6 0.07 0.19 * + + +++ # peak 3021 # SUP 0.75 Upper HN PHE 45 - HB THR 94 4.44 13 0.11 0.20 +++ + + + * +++++ + # peak 3027 # SUP 3.30 Upper HA LEU 98 - HN ASP- 105 4.15 20 0.32 0.46 +++++++++++*++++++++ # peak 3077 # SUP 3.49 Upper HN LEU 98 - HG LEU 98 3.95 8 0.11 0.76 +++* + + ++ # peak 3086 # SUP 4.00 Upper HA GLU- 100 - HN GLY 101 3.48 11 0.09 0.17 ++ ++ ++++ * ++ # peak 3098 # SUP 3.86 Upper HN ILE 103 - HG12 ILE 103 3.56 12 0.11 0.21 ++ +++ +++ + *++ # peak 3120 # SUP 6.84 Upper QD1 LEU 98 - HG13 ILE 103 3.80 6 0.05 0.21 ++ * + + + # peak 3125 # SUP 2.30 Upper QG GLU- 114 - HN LEU 115 4.24 6 0.07 0.30 * ++ + + + # peak 3238 # SUP 5.22 Upper HN LEU 115 - HG LEU 115 4.03 8 0.15 0.46 + *++ ++ + + # peak 3254 # SUP 6.75 Upper QD PHE 59 - QD1 LEU 115 3.65 7 0.12 0.39 + + + *+ + + # peak 3257 # SUP 3.80 Upper QE PHE 59 - QD2 LEU 115 3.04 9 0.11 0.49 ++ + +* + + + + # peak 3259 # SUP 2.80 Upper HD1 TRP 27 - QD2 LEU 31 4.04 19 0.18 0.31 ++++++++++ +++*+++++ # peak 68 # SUP 1.55 Upper QD PHE 97 - HB2 LEU 104 3.85 6 0.07 0.19 + + + * + + # peak 145 # SUP 3.30 Upper QD PHE 59 - HN LEU 115 4.47 20 0.41 0.66 +++++++++++++*++++++ # peak 148 # SUP 2.15 Upper QD PHE 59 - HA ILE 119 4.28 16 0.19 0.36 +++ +*++ ++++ ++++ + # peak 150 # SUP 1.50 Upper QE PHE 59 - QD1 LEU 115 4.26 11 0.14 0.31 ++ * + +++ ++ ++ # peak 166 # SUP 2.96 Upper QD1 LEU 67 - QD PHE 72 4.41 11 0.09 0.21 ++++++ + + * + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.44 8 0.08 0.26 + + ++ + * + + # peak 187 # SUP 5.24 Angle PSI ALA 91 131.00 161.00 15 7.77 13.37 ++++++++ *+++ + ++ Angle PHI MET 92 230.00 272.00 16 7.57 12.67 ++++++ + *+++++ +++ Angle PSI MET 92 101.00 153.00 15 8.91 13.87 ++++ + + + +++*+++ + 71 violated distance constraints. 3 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.98 +/- 0.30 A (0.57..1.81 A) Average heavy atom RMSD to mean : 1.37 +/- 0.26 A (1.04..2.06 A)