Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.73 53 14.3 0.49 3 6.6 0.36 4 124.2 16.02 2 5.17 54 15.1 0.54 3 7.4 0.35 3 130.4 16.58 3 5.55 50 15.0 0.51 3 7.4 0.36 3 126.6 16.20 4 5.76 69 16.6 0.53 4 9.4 0.37 5 152.3 15.75 5 5.79 58 16.2 0.54 2 7.3 0.39 4 149.8 17.40 6 5.82 60 16.3 0.57 3 7.4 0.34 4 114.7 16.80 7 5.84 59 16.4 0.53 6 8.6 0.35 4 123.8 19.57 8 5.87 57 16.5 0.55 4 7.2 0.38 5 132.9 17.24 9 5.88 58 17.1 0.50 3 8.0 0.34 3 104.7 14.83 10 5.93 63 16.8 0.51 3 8.5 0.36 4 131.8 18.91 11 6.00 58 15.9 0.80 3 8.1 0.37 4 127.5 16.40 12 6.12 64 17.6 0.63 3 8.1 0.38 5 149.5 16.30 13 6.15 61 16.0 0.69 9 8.1 0.40 4 124.0 17.04 14 6.16 57 16.7 0.58 3 7.4 0.37 5 152.8 15.31 15 6.20 59 17.2 0.65 1 7.0 0.40 4 116.2 15.60 16 6.31 53 15.9 0.54 6 7.9 0.39 3 145.6 18.62 17 6.39 62 17.9 0.49 4 7.9 0.37 4 156.9 17.38 18 6.60 66 17.9 0.52 5 8.5 0.34 5 139.5 19.59 19 6.76 65 18.3 0.52 5 8.5 0.35 4 141.2 22.27 20 6.77 61 17.6 0.63 5 8.0 0.40 3 131.5 20.83 Ave 5.99 59 16.6 0.57 4 7.9 0.37 4 133.8 17.43 +/- 0.48 5 1.0 0.08 2 0.6 0.02 1 13.9 1.90 Min 4.73 50 14.3 0.49 1 6.6 0.34 3 104.7 14.83 Max 6.77 69 18.3 0.80 9 9.4 0.40 5 156.9 22.27 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 LYS+ 111 - HN LYS+ 112 4.23 7 0.08 0.20 + + + +*+ + # peak 556 # SUP 5.33 Upper HB3 LEU 115 - HN GLN 116 3.94 7 0.06 0.18 + + +* + ++ # peak 623 # SUP 7.46 Upper QG2 VAL 107 - HN LEU 115 3.98 7 0.07 0.23 ++ * + + ++ # peak 631 # SUP 0.52 Upper HG LEU 104 - HN ASP- 105 4.66 11 0.13 0.29 + ++++ * ++ +++ # peak 644 # SUP 6.50 Upper HN LEU 98 - HG12 ILE 103 4.18 10 0.11 0.27 +++ +* + + ++ + # peak 708 # SUP 2.09 Upper HN LEU 98 - QD1 LEU 98 4.28 6 0.08 0.43 * + + ++ + # peak 711 # SUP 4.68 Upper HB3 PHE 45 - HN THR 94 4.76 7 0.07 0.20 +* + + + ++ # peak 733 # SUP 1.50 Upper HN TRP 87 - QB ALA 88 4.64 8 0.07 0.20 + + ++ +*+ + # peak 773 # SUP 2.26 Upper HB VAL 83 - HN ALA 84 3.46 9 0.24 0.58 + + + + *++++ # peak 784 # SUP 5.37 Upper QD2 LEU 73 - HN LYS+ 74 3.94 9 0.12 0.39 + + +++ *+++ # peak 837 # SUP 5.93 Upper QD2 LEU 63 - HN ALA 64 4.35 13 0.14 0.26 *++++ +++ ++ ++ + # peak 898 # SUP 5.89 Upper HN VAL 43 - HA MET 96 4.75 6 0.05 0.18 +* ++++ # peak 1011 # SUP 1.50 Upper HN GLU- 29 - HB2 GLU- 29 3.34 6 0.07 0.12 +++ + *+ # peak 1084 # SUP 4.42 Upper HB3 GLN 30 - HN GLN 32 4.60 20 0.25 0.34 ++++++++++*+++++++++ # peak 1092 # SUP 2.40 Upper HB3 ASN 28 - HD21 ASN 28 3.98 18 0.16 0.18 +++++++++++ ++ ++*++ # peak 1119 # SUP 3.59 Upper HN ASN 28 - HG3 GLU- 29 4.81 8 0.08 0.14 ++* + + +++ # peak 1127 # SUP 2.88 Upper HN TRP 27 - QG2 VAL 75 4.66 20 0.26 0.40 +++++++++++++++++++* # peak 1137 # SUP 0.57 Upper HE1 TRP 27 - QD2 LEU 31 4.03 9 0.08 0.17 + ++* + +++ + # peak 1140 # SUP 0.75 Upper QG2 VAL 24 - HN GLU- 25 3.85 8 0.07 0.15 + + ++ ++ + * # peak 1149 # SUP 4.81 Upper HN CYS 21 - QD1 LEU 73 4.68 10 0.12 0.29 +++*+ + +++ + # peak 1170 # SUP 3.29 Upper QG2 VAL 18 - HN ILE 19 3.69 7 0.07 0.25 + ++ + + *+ # peak 1191 # SUP 4.83 Upper QB LEU 98 - HN ILE 103 4.52 6 0.07 0.18 + ++ * + + # peak 1224 # SUP 0.74 Upper HN LYS+ 81 - QB ALA 84 4.33 6 0.06 0.17 + + +++ * # peak 1233 # SUP 0.75 Upper HA PHE 59 - HN PHE 60 3.45 20 0.17 0.19 ++++++++*+++++++++++ # peak 1282 # SUP 3.99 Upper HB ILE 19 - QD1 ILE 19 2.95 7 0.05 0.19 + + * + ++ + # peak 94 # SUP 4.15 Upper HA GLU- 29 - HG2 GLU- 29 3.06 14 0.33 0.50 + + +++++ * ++++ ++ # peak 195 # SUP 4.48 Upper HA LEU 73 - QD2 LEU 73 3.13 9 0.14 0.34 + * +++ ++++ # peak 831 # SUP 5.86 Upper HB3 LEU 73 - QD2 LEU 73 3.10 9 0.05 0.11 + + +++ *+++ # peak 849 # SUP 5.86 Upper HA VAL 83 - QG1 VAL 83 3.10 8 0.04 0.11 + + * + +++ + # peak 985 # SUP 4.24 Upper HB2 GLU- 100 - HG2 GLU- 100 2.88 14 0.12 0.17 ++++++++++ + +* + # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.61 6 0.05 0.24 ++ ++ +* # peak 1205 # SUP 3.25 Upper HA LEU 104 - QD2 LEU 104 3.02 7 0.08 0.25 *+ + + +++ # peak 1271 # SUP 6.13 Upper HA LEU 115 - HG LEU 115 3.28 7 0.16 0.48 + + ++ * ++ # peak 1459 # SUP 5.65 Upper HB2 GLN 116 - HG2 GLN 116 2.73 16 0.12 0.16 ++*+++++ ++++ + +++ # peak 1489 # SUP 5.83 Upper HA ILE 119 - QD1 ILE 119 3.49 20 0.19 0.21 +*++++++++++++++++++ # peak 1502 # SUP 5.71 Upper HB3 LEU 123 - QD1 LEU 123 2.90 13 0.12 0.31 + ++++++++ * +++ # peak 1602 # SUP 5.81 Upper HA PHE 45 - HB VAL 75 3.89 8 0.07 0.21 + + + + + ++ * # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.45 7 0.08 0.25 + * + + ++ + # peak 2234 # SUP 4.37 Upper QG1 VAL 75 - HN ASP- 76 3.62 7 0.16 0.52 + + + + *+ + # peak 2238 # SUP 4.97 Upper QE PHE 45 - QG2 VAL 75 4.06 9 0.09 0.18 + +*++++++ # peak 2241 # SUP 0.75 Upper HB VAL 24 - HN GLU- 25 3.65 7 0.07 0.20 + + + ++ *+ # peak 2397 # SUP 5.87 Upper HA SER 82 - HN ALA 84 4.15 15 0.16 0.28 +++++++++ +++ +* + # peak 2405 # SUP 4.22 Upper HB3 TRP 27 - HN ASN 28 3.99 13 0.12 0.17 + ++*+ ++++++++ # peak 2431 # SUP 6.07 Upper HA GLU- 29 - HN GLN 30 3.36 20 0.24 0.26 ++++++++++++++*+++++ # peak 2441 # SUP 5.58 Upper HG3 GLN 30 - HE21 GLN 30 3.99 16 0.13 0.17 ++ ++++++ +*++++++ # peak 2452 # SUP 3.52 Upper HB3 LEU 31 - HN GLN 32 3.89 6 0.09 0.20 + * + + + + # peak 2464 # SUP 5.91 Upper HE22 GLN 30 - QD2 LEU 31 4.04 11 0.13 0.30 + + * +++++++ + # peak 2477 # SUP 3.18 Upper HB2 LYS+ 38 - HN THR 39 3.57 12 0.11 0.19 + ++ ++ +*+ ++++ # peak 2530 # SUP 5.10 Upper QD2 LEU 40 - QG2 VAL 70 3.42 9 0.09 0.24 ++++ * + + ++ # peak 2558 # SUP 4.49 Upper QG1 VAL 42 - QD PHE 60 3.21 11 0.10 0.18 +++ ++ *+++ ++ # peak 2587 # SUP 0.75 Upper HB2 PHE 45 - QG2 ILE 89 3.93 17 0.22 0.40 +++*++++++++ ++ +++ # peak 2607 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.70 8 0.10 0.21 + +++ *+ + + # peak 2622 # SUP 4.39 Upper QB ALA 84 - HA SER 85 3.48 20 0.17 0.22 ++++++++++++++*+++++ # peak 2747 # SUP 2.33 Upper HN LEU 63 - HG LEU 63 3.78 6 0.07 0.40 + ++ * ++ # peak 2775 # SUP 7.61 Upper HN LEU 71 - QD2 LEU 71 4.10 8 0.07 0.24 + + * ++ + ++ # peak 2873 # SUP 5.77 Upper HA PHE 72 - HG LEU 73 3.69 9 0.10 0.31 + * + ++++ ++ # peak 2877 # SUP 2.51 Upper HA GLU- 79 - HN LEU 80 3.48 20 0.14 0.16 +++++++++++++++*++++ # peak 2914 # SUP 5.14 Upper QG2 VAL 83 - QB ALA 84 4.10 8 0.13 0.41 + + + * +++ + # peak 2936 # SUP 3.56 Upper HA ILE 89 - HN ALA 91 4.18 6 0.05 0.18 + + + *+ + # peak 2960 # SUP 2.49 Upper QB ALA 84 - QG2 ILE 89 3.62 9 0.09 0.22 + + ++ +++ *+ # peak 2970 # SUP 2.16 Upper HN TRP 87 - QD1 ILE 89 4.15 8 0.10 0.18 + + ++ +++ * # peak 2988 # SUP 2.12 Upper HB2 PHE 45 - HB THR 94 3.72 14 0.24 0.41 + + + ++ +++*+++++ # peak 3024 # SUP 2.96 Upper HB2 MET 96 - HN PHE 97 4.20 7 0.06 0.15 + + *++ ++ # peak 3049 # SUP 6.07 Upper HN VAL 41 - QB LEU 98 4.24 8 0.09 0.24 + *+ ++ + ++ # peak 3083 # SUP 0.75 Upper HN LEU 98 - HG LEU 98 3.98 6 0.09 0.54 + * + ++ + # peak 3086 # SUP 4.06 Upper HA GLU- 100 - HN GLY 101 3.50 13 0.09 0.14 +++*++ +++ ++ + + # peak 3098 # SUP 3.86 Upper HN LEU 115 - HG LEU 115 4.06 13 0.12 0.21 ++++ + ++++ +*++ # peak 3254 # SUP 6.90 Upper QE PHE 59 - QD2 LEU 115 3.06 13 0.11 0.25 ++++ * ++++ ++++ # peak 3259 # SUP 0.02 Upper HA TRP 27 - HE3 TRP 27 4.03 20 0.32 0.42 ++++++++++++*+++++++ # peak 51 # SUP 3.02 Upper HA VAL 24 - HD1 TRP 27 4.14 14 0.12 0.23 + ++ ++++ + + ++++* # peak 63 # SUP 4.13 Upper HD1 TRP 27 - QD1 LEU 73 3.85 20 0.18 0.33 ++++++++++++++*+++++ # peak 67 # SUP 2.32 Upper HZ2 TRP 27 - HD21 ASN 28 4.57 20 0.49 0.56 +++++*++++++++++++++ # peak 79 # SUP 2.42 Upper QD PHE 45 - HB2 MET 96 4.93 6 0.07 0.18 * + + ++ + # peak 96 # SUP 2.00 Upper QD PHE 55 - HB3 LEU 115 4.13 7 0.10 0.24 + + ++ + +* # peak 124 # SUP 2.25 Upper QE PHE 95 - QD1 LEU 115 4.29 14 0.12 0.21 + ++*+ ++++++ +++ # peak 132 # SUP 1.32 Upper QD PHE 60 - QB ALA 64 3.81 7 0.09 0.21 + + *+ + + + # peak 139 # SUP 0.93 Upper QD PHE 59 - HN LEU 115 4.71 20 0.26 0.43 ++++++++++++++++*+++ # peak 148 # SUP 2.20 Upper QE PHE 59 - QD1 LEU 115 4.48 12 0.15 0.35 ++++ + +++ ++*+ # peak 166 # SUP 2.96 Upper QG1 VAL 83 - HD1 TRP 87 4.66 7 0.07 0.14 ++ *++ + + # peak 228 # SUP 1.50 Angle PSI ALA 91 131.00 161.00 20 14.00 17.40 ++++*+++++++++++++++ Angle PHI MET 92 230.00 272.00 20 12.92 16.22 ++++++++++++++++*+++ Angle PSI MET 92 101.00 153.00 12 11.74 22.27 + + ++ ++++++*+ Angle PSI PRO 93 115.00 149.00 8 3.16 8.74 ++ +*+ + ++ 79 violated distance constraints. 4 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.02 +/- 0.29 A (0.71..1.77 A) Average heavy atom RMSD to mean : 1.36 +/- 0.24 A (1.12..1.99 A)