Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.80 65 18.1 0.92 1 7.1 0.25 6 142.9 17.81 2 7.20 66 20.5 0.89 0 6.9 0.15 8 133.2 14.88 3 7.32 63 18.5 0.83 4 8.6 0.31 5 135.9 16.39 4 7.37 63 19.2 1.21 0 6.1 0.14 7 136.4 7.68 5 7.45 60 18.2 1.16 1 7.4 0.28 7 139.2 8.46 6 7.52 72 20.0 0.86 1 7.9 0.29 4 141.4 17.98 7 7.58 64 20.1 1.13 0 6.7 0.19 5 117.5 9.61 8 7.93 57 19.1 1.17 1 7.5 0.29 7 137.8 8.33 9 7.96 67 20.4 1.09 0 7.9 0.18 7 161.3 10.24 10 8.00 53 19.1 1.14 0 6.7 0.15 7 126.6 8.69 11 8.05 79 21.3 0.86 1 6.8 0.28 6 134.6 17.38 12 8.08 71 20.8 0.80 0 8.9 0.18 8 147.2 17.22 13 8.15 73 21.5 1.01 0 6.4 0.17 9 153.1 16.63 14 8.27 62 19.9 1.14 1 6.8 0.27 7 143.7 7.62 15 8.32 72 22.1 1.12 0 7.7 0.20 6 144.9 7.22 16 8.36 67 20.9 1.16 0 7.8 0.20 5 132.2 7.69 17 8.70 70 21.0 0.85 3 8.8 0.28 7 154.8 16.56 18 8.87 75 22.8 0.84 5 9.1 0.26 4 137.9 15.78 19 8.91 89 24.7 0.86 0 9.3 0.19 3 141.0 17.36 20 9.00 85 23.4 1.15 1 8.3 0.29 6 162.8 9.46 Ave 7.99 69 20.6 1.01 1 7.6 0.23 6 141.2 12.65 +/- 0.60 9 1.7 0.14 1 0.9 0.06 1 10.7 4.25 Min 6.80 53 18.1 0.80 0 6.1 0.14 3 117.5 7.22 Max 9.00 89 24.7 1.21 5 9.3 0.31 9 162.8 17.98 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 GLU- 25 - HD21 ASN 28 4.52 16 0.16 0.43 ++ ++*++++ + ++++ ++ # peak 318 # SUP 1.40 Upper HA GLU- 25 - HN THR 26 3.16 20 0.41 0.46 +++++++++++++++*++++ # peak 323 # SUP 5.16 Upper HN GLY 101 - HN LYS+ 102 3.72 8 0.08 0.41 + ++ +* +++ # peak 531 # SUP 2.85 Upper HN LYS+ 111 - HN LYS+ 112 4.26 18 0.20 0.32 ++++++++++ *+++++++ # peak 556 # SUP 5.08 Upper HA ALA 110 - HN LYS+ 111 3.08 19 0.35 0.55 ++++++++++++ ++++++* # peak 559 # SUP 2.60 Upper HN LYS+ 121 - QD1 LEU 123 4.34 6 0.07 0.23 + ++ + +* # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.33 6 0.06 0.23 ++ * ++ + # peak 617 # SUP 4.92 Upper HB2 GLN 116 - HN SER 117 3.44 11 0.21 0.55 ++++ + * + ++++ # peak 618 # SUP 4.59 Upper HN ILE 103 - HG13 ILE 103 4.12 11 0.17 0.41 + + + +*++ + + ++ # peak 635 # SUP 6.14 Upper HN LEU 98 - HG12 ILE 103 4.21 8 0.09 0.29 ++ +* + + ++ # peak 708 # SUP 3.22 Upper HG LEU 73 - HN VAL 75 4.58 10 0.43 0.92 *++ + +++ +++ # peak 830 # SUP 1.63 Upper QD2 LEU 73 - HN VAL 75 4.60 10 0.26 0.56 ++ ++++ *++ + # peak 833 # SUP 2.46 Upper QD2 LEU 73 - HN LYS+ 74 3.97 10 0.25 0.51 ++ +*++ +++ + # peak 837 # SUP 6.25 Upper QB ALA 64 - HN LEU 73 4.86 15 0.15 0.25 ++++++ + ++*+ ++++ # peak 845 # SUP 1.82 Upper HN LEU 67 - HD2 PRO 68 4.81 6 0.04 0.15 + + *+ + + # peak 872 # SUP 4.01 Upper HN LYS+ 65 - HG LEU 67 3.93 15 0.26 0.64 +++ ++ ++*+ ++++++ # peak 888 # SUP 2.50 Upper HB3 PRO 58 - HN PHE 59 4.01 16 0.12 0.26 +++ + +++ +++*++ +++ # peak 925 # SUP 6.25 Upper HN CYS 50 - HN CYS 53 4.98 9 0.14 0.34 + + * + + ++++ # peak 973 # SUP 0.75 Upper QB CYS 50 - HN CYS 53 4.82 6 0.08 0.33 + * + ++ + # peak 979 # SUP 3.37 Upper HN LEU 31 - HG LEU 31 3.36 11 0.13 0.29 ++ + ++ + +++ *+ # peak 992 # SUP 6.64 Upper HN GLN 30 - HG LEU 31 5.50 12 0.21 0.42 ++ + ++ + ++++ *+ # peak 1080 # SUP 5.36 Upper HB3 GLN 30 - HN GLN 32 4.64 20 0.29 0.38 ++++++++++*+++++++++ # peak 1092 # SUP 2.19 Upper HN ASN 35 - HA GLU- 36 4.28 20 0.63 0.68 ++++++++*+++++++++++ # peak 1115 # SUP 3.96 Upper HN TRP 27 - QD1 LEU 73 4.24 11 0.13 0.41 +++ ++ ++ + *++ # peak 1136 # SUP 2.81 Upper HE1 TRP 27 - QD2 LEU 31 4.07 6 0.05 0.16 + * ++ + + # peak 1140 # SUP 2.05 HE1 TRP 27 - QG2 VAL 43 # SUP 0.58 Upper HN CYS 21 - QD2 LEU 73 4.65 10 0.29 0.64 ++ ++++ *++ + # peak 1169 # SUP 2.14 Upper HN ILE 119 - HN HIS 122 4.30 20 0.28 0.37 +++++++++++++++*++++ # peak 1173 # SUP 0.90 Upper HB THR 118 - HN ILE 119 3.57 8 0.09 0.22 + ++ +++ +* # peak 1176 # SUP 5.33 Upper HN ILE 119 - QB ALA 120 4.12 8 0.10 0.17 + ++ + ++*+ # peak 1183 # SUP 4.41 Upper HA PHE 59 - HN PHE 60 3.22 20 0.36 0.41 +++++*++++++++++++++ # peak 1282 # SUP 3.87 Upper HG3 LYS+ 33 - HN ALA 34 3.43 7 0.12 0.44 + ++ *+++ # peak 1294 # SUP 5.85 Upper HA ILE 19 - QD1 ILE 19 3.16 11 0.13 0.23 ++ ++ ++++ ++* # peak 89 # SUP 4.22 QG2 VAL 18 - HA ILE 19 # SUP 4.54 Upper HA ILE 19 - QD1 ILE 19 3.68 11 0.24 0.45 ++ ++ ++++ ++* # peak 105 # SUP 4.22 Upper HA THR 26 - HB THR 26 2.56 20 0.19 0.24 +++++++++++++++++++* # peak 166 # SUP 2.96 Upper HA LEU 73 - QD2 LEU 73 3.20 12 0.13 0.20 +*++ + ++++ +++ # peak 831 # SUP 5.90 Upper HA LYS+ 74 - HG3 LYS+ 74 3.33 20 0.19 0.25 +*++++++++++++++++++ # peak 855 # SUP 5.57 Upper HA ILE 103 - QD1 ILE 103 3.25 19 0.19 0.38 ++++++ ++++++++++*++ # peak 1253 # SUP 5.44 Upper HA LEU 104 - QD1 LEU 104 3.79 8 0.08 0.23 + ++ *+ ++ + # peak 1270 # SUP 5.31 Upper HA LEU 115 - QD2 LEU 115 3.32 8 0.08 0.28 + *+ ++ + + + # peak 1477 # SUP 7.47 Upper HA GLN 116 - HG2 GLN 116 3.51 7 0.06 0.17 + ++ + * + + # peak 1484 # SUP 4.63 Upper HA ILE 119 - QD1 ILE 119 3.58 19 0.18 0.27 ++++*++++++ ++++++++ # peak 1502 # SUP 6.00 Upper HA LEU 123 - QD1 LEU 123 3.10 7 0.07 0.24 + ++ + + *+ # peak 1580 # SUP 6.04 Upper HA LEU 123 - QD2 LEU 123 3.10 7 0.07 0.24 + ++ + * ++ # peak 1581 # SUP 4.76 Upper HB3 LEU 123 - QD1 LEU 123 2.97 15 0.16 0.25 *++ +++ +++++++++ # peak 1602 # SUP 5.84 Upper HA ASN 28 - HG LEU 31 4.10 12 0.18 0.35 ++ + ++ + ++++ +* # peak 2292 # SUP 3.23 Upper HN ILE 19 - HB ILE 19 3.53 7 0.05 0.15 ++ + +*+ + # peak 2333 # SUP 4.62 Upper HA THR 26 - HN GLN 30 4.12 8 0.09 0.36 ++*+ + + ++ # peak 2411 # SUP 1.27 Upper HA GLU- 29 - HN GLN 30 3.44 18 0.14 0.19 ++ +++++++*++++++ ++ # peak 2441 # SUP 5.44 Upper HD21 ASN 28 - QD1 LEU 31 4.19 7 0.09 0.25 +* + + + + + # peak 2460 # SUP 0.99 Upper HB3 LEU 31 - HN GLN 32 3.98 6 0.04 0.17 +++ + + * # peak 2464 # SUP 5.98 Upper HA LEU 31 - QD1 LEU 73 4.13 18 0.20 0.30 ++ +++++++++ ++*++++ # peak 2471 # SUP 1.22 Upper HA LYS+ 33 - HG2 LYS+ 33 4.08 8 0.05 0.14 *+ + +++ + + # peak 2491 # SUP 5.62 Upper QG2 ILE 56 - QD1 ILE 56 3.00 6 0.07 0.27 *+ ++ ++ # peak 2492 # SUP 4.31 Upper HB2 TRP 49 - HD1 TRP 49 3.79 8 0.08 0.14 + + + ++ + + * # peak 2622 # SUP 4.77 Upper HN ILE 56 - QD1 ILE 56 3.81 8 0.10 0.25 + + * ++ +++ # peak 2695 # SUP 5.05 QD1 ILE 56 - QE PHE 60 # SUP 0.75 Upper HB3 LEU 63 - HZ PHE 72 4.31 7 0.10 0.50 ++ + + * ++ # peak 2773 # SUP 3.13 Upper HA LEU 67 - QD2 LEU 67 3.20 6 0.08 0.31 * + ++ + + # peak 2813 # SUP 2.91 Upper HA PHE 72 - HG LEU 73 3.77 20 0.71 1.21 +++*++++++++++++++++ # peak 2877 # SUP 2.51 Upper HB3 PHE 72 - QD2 LEU 73 3.85 20 0.33 0.51 +++++++++++++++++*++ # peak 2880 # SUP 5.61 Upper HB3 LYS+ 74 - HN VAL 75 4.01 19 0.21 0.34 +*+++++ ++++++++++++ # peak 2899 # SUP 4.83 Upper HA TRP 87 - HE3 TRP 87 3.37 16 0.12 0.14 +++ ++++ +*++++++ + # peak 2949 # SUP 3.39 Upper HB3 TRP 87 - HE3 TRP 87 3.54 15 0.31 0.43 ++* + ++++ +++ ++++ # peak 2951 # SUP 3.08 Upper HB3 PHE 95 - QD2 LEU 115 4.01 10 0.10 0.33 + + + + + +*+++ # peak 3040 # SUP 0.02 QD1 LEU 63 - HB3 PHE 95 # SUP 0.02 Upper HB2 PHE 95 - HB VAL 107 3.38 12 0.10 0.23 + +++++ ++++ * + # peak 3043 # SUP 4.17 Upper HA LEU 98 - HN ASP- 105 4.27 7 0.07 0.22 +*+ + + ++ # peak 3077 # SUP 3.56 Upper QB LYS+ 106 - QG2 VAL 107 4.73 8 0.11 0.20 + ++ + +* ++ # peak 3164 # SUP 4.27 Upper HN PHE 95 - HB VAL 107 4.54 12 0.12 0.24 +++ + +++ + *+++ # peak 3176 # SUP 1.63 Upper QG2 VAL 107 - QB GLU- 114 3.21 14 0.16 0.52 + + ++ +++ ++*++++ # peak 3180 # SUP 0.99 Upper QG1 VAL 107 - HA LEU 115 3.56 6 0.07 0.39 +++ + * + # peak 3186 # SUP 0.73 QG1 VAL 107 - HA GLU- 114 # SUP 1.71 Upper HN LYS+ 112 - HG2 LYS+ 112 4.28 7 0.08 0.20 + +++ * ++ # peak 3215 # SUP 6.19 Upper HG3 MET 96 - HG3 LYS+ 112 4.32 18 0.17 0.39 +++++ ++ ++*++++++++ # peak 3218 # SUP 2.95 Upper QE PHE 95 - HG3 LYS+ 112 4.59 20 0.23 0.45 +++++++++++*++++++++ # peak 3219 # SUP 2.68 Upper HN LEU 115 - HG LEU 115 4.15 10 0.12 0.35 * + ++ +++ +++ # peak 3254 # SUP 7.25 Upper QD PHE 95 - QD2 LEU 115 3.74 9 0.10 0.45 + + + + *++ ++ # peak 3258 # SUP 0.75 Upper HA ILE 119 - QB ALA 120 4.19 20 0.39 0.73 +++*++++++++++++++++ # peak 3304 # SUP 5.12 HA ILE 119 - HD2 LYS+ 121 # SUP 2.40 Upper HA THR 118 - HB3 LYS+ 121 3.98 19 0.22 0.30 +++ +++++++++++++*++ # peak 3333 # SUP 2.08 HA ILE 119 - HB3 LYS+ 121 # SUP 3.44 Upper QG2 ILE 119 - HB3 HIS 122 3.92 7 0.10 0.20 + ++ + + *+ # peak 3346 # SUP 1.03 Upper HA ALA 120 - HG LEU 123 4.45 7 0.05 0.18 + ++ + + *+ # peak 3347 # SUP 3.15 Upper HA GLN 116 - HG3 GLN 116 4.10 8 0.07 0.16 + ++ + * +++ # peak 3381 # SUP 5.44 Upper HD1 TRP 27 - QD1 LEU 73 4.06 10 0.11 0.30 ++ ++++ * +++ # peak 67 # SUP 3.22 HD1 TRP 27 - QD2 LEU 80 # SUP 0.75 Upper HZ2 TRP 27 - HD21 ASN 28 4.81 6 0.06 0.20 ++ * ++ + # peak 79 # SUP 2.55 Upper HB2 PRO 58 - QD PHE 59 4.57 7 0.08 0.28 + ++ + ++ * # peak 153 # SUP 3.00 QD PHE 59 - HB2 GLN 116 # SUP 1.31 Upper QD PHE 72 - QD2 LEU 73 4.92 9 0.08 0.23 ++ + +++ *++ # peak 187 # SUP 5.34 Upper HD2 HIS 122 - QD1 LEU 123 4.87 7 0.09 0.20 + ++ * + ++ # peak 257 # SUP 4.65 HD2 HIS 122 - QD2 LEU 123 # SUP 3.99 Angle PHI ASN 35 285.00 305.00 10 4.87 6.03 ++++ +*++ ++ Angle PHI LYS+ 65 281.00 301.00 6 3.27 11.48 * + ++ + + Angle PSI PHE 72 123.00 143.00 7 4.11 6.85 ++ +++ +* Angle PHI LEU 73 225.00 253.00 8 3.09 8.58 + + *+ +++ + Angle PSI LEU 73 132.00 166.00 13 5.67 7.57 + ++++ +++ +++ +* Angle PSI LYS+ 74 116.00 140.00 20 12.23 17.98 +++++*++++++++++++++ Angle PSI PHE 95 122.00 144.00 13 4.92 6.66 + ++ + +++ ++++ + * Angle PHI MET 96 214.00 250.00 6 3.86 7.01 + + + + + * Angle PSI ASP- 113 312.00 332.00 7 4.54 6.59 + + + + + +* 84 violated distance constraints. 9 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.98 +/- 0.15 A (0.68..1.41 A) Average heavy atom RMSD to mean : 1.37 +/- 0.14 A (1.11..1.76 A)