Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.14 50 14.2 0.49 0 7.4 0.20 4 146.2 25.78 2 6.78 58 14.7 0.37 4 8.5 0.43 5 172.5 26.57 3 6.92 67 16.1 0.53 2 9.3 0.29 7 181.7 26.17 4 6.97 57 15.3 0.50 3 9.3 0.31 5 177.6 25.78 5 7.00 60 16.7 0.57 1 8.2 0.22 7 183.5 27.26 6 7.09 65 17.9 0.51 3 8.7 0.32 3 169.4 25.04 7 7.15 53 15.3 0.57 2 8.6 0.28 7 177.1 27.19 8 7.24 59 16.2 0.57 4 9.0 0.24 6 190.3 25.00 9 7.36 56 16.1 0.44 2 10.7 0.29 5 193.6 25.78 10 7.40 58 15.7 0.61 5 9.2 0.26 8 173.8 25.83 11 7.61 70 18.4 0.48 1 9.0 0.22 9 194.9 26.06 12 7.72 60 17.0 0.52 2 9.7 0.28 8 201.9 24.68 13 7.90 54 15.0 0.48 6 10.3 0.28 8 185.6 26.83 14 7.98 65 17.4 0.67 3 9.7 0.45 6 185.4 25.48 15 8.13 77 19.9 0.51 2 9.6 0.22 10 201.4 24.21 16 8.33 72 18.5 0.61 4 9.8 0.26 9 198.3 26.48 17 8.49 64 17.9 0.48 4 10.8 0.27 6 203.0 25.76 18 8.63 70 18.3 0.62 3 10.2 0.37 3 179.5 26.87 19 8.73 72 18.6 0.47 6 10.7 0.28 8 226.2 25.98 20 8.81 66 18.8 0.64 2 9.8 0.25 7 212.0 26.60 Ave 7.62 63 16.9 0.53 3 9.4 0.29 7 187.7 25.97 +/- 0.72 7 1.6 0.07 2 0.9 0.06 2 16.9 0.80 Min 6.14 50 14.2 0.37 0 7.4 0.20 3 146.2 24.21 Max 8.81 77 19.9 0.67 6 10.8 0.45 10 226.2 27.26 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 23 - HN GLU- 25 3.71 8 0.08 0.25 ++++ + * ++ # peak 324 # SUP 2.85 Upper HA PRO 68 - HN VAL 70 4.43 7 0.08 0.33 + + + + + + * # peak 430 # SUP 1.08 Upper HN LYS+ 111 - HN LYS+ 112 4.24 12 0.12 0.25 + +* + + +++++++ # peak 556 # SUP 5.33 Upper HN LYS+ 121 - QD1 LEU 123 4.32 6 0.08 0.28 + + + + +* # peak 612 # SUP 2.20 Upper HG LEU 104 - HN ASP- 105 4.67 12 0.13 0.35 + + ++ ++*+++++ # peak 644 # SUP 6.63 Upper HB VAL 41 - HN LEU 98 4.19 6 0.08 0.39 + * + +++ # peak 708 # SUP 2.17 Upper HB2 GLN 90 - HN ALA 91 4.48 12 0.09 0.15 ++++ + ++ + + +* + # peak 743 # SUP 4.95 Upper HB3 GLN 90 - HN ALA 91 4.00 15 0.14 0.19 ++++ + +++*+++ + ++ # peak 744 # SUP 4.95 Upper HN VAL 83 - HB VAL 83 3.34 7 0.07 0.21 ++ + * + ++ # peak 790 # SUP 4.83 Upper QD2 LEU 63 - HN ALA 64 4.36 13 0.18 0.38 ++ ++ + +*++++++ # peak 898 # SUP 5.79 Upper HN LEU 63 - QD1 LEU 63 3.73 7 0.07 0.20 +*+ ++ + + # peak 908 # SUP 6.52 Upper HN CYS 50 - HN CYS 53 4.96 8 0.09 0.23 ++*+ + + + + # peak 973 # SUP 0.75 Upper QG1 VAL 41 - HN VAL 42 4.26 9 0.09 0.21 *++ + + +++ + # peak 1022 # SUP 5.35 Upper HN THR 39 - QG2 THR 39 3.58 13 0.10 0.13 + + +++ + *+ +++++ # peak 1045 # SUP 3.50 Upper HB3 GLN 30 - HN GLN 32 4.61 19 0.17 0.28 ++++++++++ ++++*++++ # peak 1092 # SUP 2.48 Upper HN ASN 28 - HG3 GLU- 29 4.82 10 0.10 0.18 ++*++ + + + ++ # peak 1127 # SUP 3.77 Upper HN TRP 27 - QG2 VAL 75 4.67 16 0.16 0.26 ++++ ++ +*++++++++ # peak 1137 # SUP 0.88 Upper QG2 VAL 24 - HN GLU- 25 3.85 7 0.06 0.19 ++ * + +++ # peak 1149 # SUP 4.81 Upper HN CYS 21 - HG3 LYS+ 74 3.68 8 0.12 0.45 *+ +++ ++ + # peak 1181 # SUP 1.31 Upper QG2 VAL 18 - HN ILE 19 3.69 7 0.09 0.29 ++ + + ++* # peak 1191 # SUP 4.52 Upper HB ILE 19 - HN LYS+ 74 4.77 6 0.08 0.15 +* ++ + + # peak 1241 # SUP 2.61 Upper QE LYS+ 33 - HN ALA 34 4.40 7 0.06 0.17 ++ + +* + + # peak 1305 # SUP 5.12 Upper HA GLU- 29 - HB2 GLU- 29 2.88 19 0.13 0.16 +++++++++++ +++++*++ # peak 193 # SUP 4.48 Upper HB2 GLU- 100 - HG2 GLU- 100 2.86 19 0.16 0.20 ++++ ++++++++++++*++ # peak 1201 # SUP 3.25 Upper HG2 LYS+ 102 - QE LYS+ 102 3.21 9 0.08 0.12 ++ + + *++ ++ # peak 1246 # SUP 4.43 Upper HB3 LEU 104 - QD2 LEU 104 2.98 6 0.06 0.23 *+ ++ ++ # peak 1298 # SUP 5.39 Upper HA VAL 108 - QG2 VAL 108 3.09 9 0.05 0.12 ++ + +* +++ + # peak 1349 # SUP 3.30 Upper HA GLU- 114 - QG GLU- 114 3.19 6 0.06 0.14 * + + +++ # peak 1454 # SUP 3.25 Upper HB2 GLN 116 - HG2 GLN 116 2.71 9 0.10 0.32 +++ ++ *+ + + # peak 1489 # SUP 5.08 Upper HA ILE 119 - QD1 ILE 119 3.47 19 0.18 0.24 +++++++++*++ +++++++ # peak 1502 # SUP 5.71 Upper HA PHE 45 - HB VAL 75 3.86 12 0.11 0.24 + ++ +++++* +++ # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.43 12 0.14 0.29 + ++ ++++*+ +++ # peak 2234 # SUP 4.38 Upper QG1 VAL 75 - HN ASP- 76 3.59 12 0.25 0.52 + ++ ++++++ *++ # peak 2238 # SUP 4.97 Upper HB2 CYS 21 - HD2 HIS 22 4.34 8 0.11 0.23 + + + + +*+ + # peak 2355 # SUP 3.55 Upper HB VAL 24 - HN GLU- 25 3.63 11 0.10 0.47 ++*++ + + + +++ # peak 2397 # SUP 5.87 Upper HB3 TRP 27 - HN ASN 28 3.96 8 0.09 0.27 ++ + * + +++ # peak 2431 # SUP 6.07 Upper HA GLU- 29 - HN GLN 30 3.34 20 0.24 0.26 ++++++++*+++++++++++ # peak 2441 # SUP 5.44 Upper HB3 GLU- 29 - HN GLN 30 3.41 16 0.18 0.37 + + ++++++ + ++*++++ # peak 2443 # SUP 4.35 Upper HG3 GLN 30 - HE21 GLN 30 3.96 10 0.09 0.20 + * +++ ++++ + # peak 2452 # SUP 3.32 Upper HB3 LEU 31 - HN GLN 32 3.86 16 0.15 0.30 ++ ++ +++ +++* +++++ # peak 2464 # SUP 5.89 Upper QG2 ILE 56 - QD1 ILE 56 2.91 6 0.05 0.22 + ++ + + * # peak 2492 # SUP 3.74 Upper HB THR 39 - HN LEU 40 4.05 8 0.10 0.26 +++ *+ +++ # peak 2536 # SUP 3.89 Upper QD2 LEU 40 - QG2 VAL 70 3.39 8 0.08 0.19 ++ ++ *+ + + # peak 2558 # SUP 4.49 Upper QD2 LEU 40 - HB2 HIS 122 3.75 13 0.13 0.45 ++++++ * + +++ ++ # peak 2562 # SUP 0.74 Upper HB2 TRP 49 - HD1 TRP 49 3.67 20 0.25 0.26 ++++++++++++*+++++++ # peak 2622 # SUP 3.73 Upper QB ALA 47 - QB CYS 50 3.76 6 0.08 0.22 + ++ ++ * # peak 2627 # SUP 3.65 Upper HB3 PRO 52 - HD3 PRO 93 4.00 6 0.08 0.19 * + ++ + + # peak 2632 # SUP 1.50 Upper HN ILE 56 - QD1 ILE 56 3.70 6 0.06 0.13 ++ ++ +* # peak 2695 # SUP 4.17 Upper HN ASP- 62 - HB2 LEU 63 4.44 7 0.08 0.18 ++ + + * + + # peak 2771 # SUP 4.50 Upper QG1 VAL 70 - HZ PHE 72 4.01 11 0.13 0.30 +++++ ++*+ + + # peak 2864 # SUP 1.98 Upper HA GLU- 79 - HN LEU 80 3.45 15 0.14 0.20 + +*++++++ + ++++ + # peak 2914 # SUP 5.30 Upper HB VAL 83 - HN ALA 84 3.47 7 0.10 0.40 ++ + + * ++ # peak 2929 # SUP 5.08 Upper QD1 ILE 89 - HB THR 94 3.86 12 0.09 0.16 +*++ + +++++ + + # peak 3023 # SUP 0.75 Upper HB2 PHE 45 - HB THR 94 3.69 7 0.10 0.21 ++++ + +* # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.44 16 0.21 0.32 ++*+ + +++++++ ++++ # peak 3027 # SUP 3.30 Upper QD1 ILE 89 - QG2 THR 94 3.28 16 0.18 0.29 ++++ * +++++++ ++++ # peak 3044 # SUP 0.75 Upper HA LEU 98 - HN ASP- 105 4.15 16 0.23 0.44 ++ ++ ++++ +++++*++ # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 4.21 6 0.08 0.22 + + * + + + # peak 3083 # SUP 0.75 Upper HA GLU- 100 - HN GLY 101 3.48 6 0.04 0.16 + + * ++ + # peak 3098 # SUP 3.86 Upper HE3 TRP 87 - QD1 ILE 103 3.87 13 0.11 0.17 + ++* ++++ + ++++ # peak 3127 # SUP 0.75 Upper QG GLU- 114 - HN LEU 115 4.24 9 0.07 0.22 + ++ * ++ ++ + # peak 3238 # SUP 5.28 Upper QG1 VAL 107 - QG GLU- 114 3.39 8 0.08 0.22 + + + ++ * + + # peak 3239 # SUP 0.21 Upper QE PHE 95 - QD1 LEU 115 3.29 7 0.07 0.18 *+++ + + + # peak 3256 # SUP 1.50 Upper QG1 VAL 107 - HA THR 118 3.66 13 0.13 0.25 *+++++++++ ++ + # peak 3286 # SUP 1.50 Upper HN LEU 123 - HG LEU 123 3.96 6 0.14 0.49 + +++ +* # peak 3348 # SUP 5.82 Upper QB ALA 47 - HZ2 TRP 49 4.06 12 0.12 0.27 ++* ++ +++++++ # peak 119 # SUP 2.03 Upper QD PHE 97 - QG1 VAL 107 3.68 8 0.09 0.25 + ++ ++ + * + # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.82 15 0.15 0.33 + +*++ ++ ++++++++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.25 20 0.30 0.38 +++++++++*++++++++++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.37 8 0.09 0.28 ++ + + + ++ * # peak 186 # SUP 1.50 Upper QD PHE 95 - QD2 LEU 115 4.27 15 0.17 0.64 ++ +++ +++ + ++ +++* # peak 247 # SUP 0.74 Upper QG1 VAL 42 - QD PHE 95 4.03 15 0.17 0.31 ++++++++ + *++ +++ # peak 248 # SUP 0.75 Upper HD2 HIS 122 - QD1 LEU 123 4.35 8 0.10 0.48 + + ++ +++ * # peak 257 # SUP 4.41 Angle PSI THR 39 117.00 143.00 7 4.97 8.18 + + +++ +* Angle PSI CYS 53 308.00 328.00 11 5.01 6.54 + + + + ++ + ++ *+ Angle PSI ALA 91 120.00 154.00 20 25.17 27.26 ++++*+++++++++++++++ Angle PHI MET 92 226.00 270.00 20 25.16 26.87 +++++++++++++++++*++ Angle PSI MET 92 103.00 165.00 16 12.74 18.08 ++++ + *++++++ ++++ Angle PSI ALA 120 308.00 328.00 11 5.74 9.33 + + + +++* ++ ++ 73 violated distance constraints. 6 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.62 +/- 0.11 A (0.40..0.98 A) Average heavy atom RMSD to mean : 1.06 +/- 0.12 A (0.87..1.39 A)