Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.52 49 12.7 0.55 1 5.8 0.20 1 111.6 8.02 2 3.69 44 12.5 0.54 1 5.7 0.20 3 137.3 8.61 3 3.89 48 13.1 0.53 1 6.6 0.24 1 112.8 8.25 4 4.44 54 14.7 0.54 1 6.5 0.22 1 99.1 5.61 5 4.54 52 14.4 0.55 0 6.1 0.16 5 125.4 9.18 6 4.58 58 15.3 0.52 1 6.0 0.24 2 93.6 5.80 7 4.60 48 13.8 0.57 1 6.9 0.23 6 126.1 6.33 8 4.79 52 15.0 0.53 4 7.0 0.23 4 110.5 6.09 9 4.82 58 15.6 0.56 1 7.0 0.23 6 126.5 7.08 10 5.02 59 14.8 0.54 2 8.9 0.27 6 111.5 8.75 11 5.05 60 16.3 0.67 0 8.2 0.19 4 101.5 6.48 12 5.17 60 15.7 0.57 3 6.9 0.27 3 104.1 6.49 13 5.27 59 16.1 0.57 1 7.8 0.29 5 126.2 8.96 14 5.32 54 16.6 0.70 2 7.6 0.27 3 117.2 6.54 15 5.50 56 15.7 0.75 3 7.3 0.26 1 101.0 13.90 16 5.81 59 16.0 0.51 2 8.3 0.33 5 148.8 7.61 17 5.82 56 15.7 0.71 4 8.3 0.29 4 131.0 9.73 18 5.83 58 16.0 0.51 4 8.4 0.34 5 146.7 8.52 19 5.92 63 17.3 0.51 2 7.8 0.24 8 125.7 6.97 20 5.98 60 15.8 0.58 3 8.2 0.32 2 130.7 9.62 Ave 4.98 55 15.2 0.58 2 7.3 0.25 4 119.4 7.93 +/- 0.72 5 1.3 0.07 1 0.9 0.05 2 15.2 1.87 Min 3.52 44 12.5 0.51 0 5.7 0.16 1 93.6 5.61 Max 5.98 63 17.3 0.75 4 8.9 0.34 8 148.8 13.90 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 - HN THR 26 3.24 20 0.33 0.35 +++++++*++++++++++++ # peak 323 # SUP 5.16 Upper HN LYS+ 111 - HN LYS+ 112 4.36 14 0.11 0.24 ++*+++ +++ + ++ ++ # peak 556 # SUP 4.98 Upper HA ALA 110 - HN LYS+ 111 3.16 11 0.14 0.33 ++++ +++++ * + # peak 559 # SUP 2.60 Upper HB2 GLN 116 - HN SER 117 3.52 15 0.24 0.51 + ++ ++* +++ ++ ++++ # peak 618 # SUP 4.60 Upper HN ILE 103 - HG13 ILE 103 4.22 8 0.10 0.30 ++ + + +* + + # peak 635 # SUP 5.87 Upper HB2 PHE 95 - HN VAL 107 4.69 6 0.07 0.20 * +++ + + # peak 651 # SUP 0.99 Upper HN LEU 98 - HG12 ILE 103 4.32 6 0.08 0.21 + + ++ * + # peak 708 # SUP 2.10 Upper HB VAL 83 - HN ALA 84 3.57 13 0.18 0.41 +++ + +*+ ++ +++ + # peak 784 # SUP 5.28 Upper QB ALA 64 - HN LEU 73 4.98 19 0.19 0.49 ++++++++++++++*++++ # peak 845 # SUP 1.83 Upper HG LEU 71 - HN PHE 72 4.49 6 0.09 0.43 + * + ++ + # peak 849 # SUP 3.98 Upper HN LEU 71 - HG LEU 71 3.50 6 0.15 0.57 ++ + ++* # peak 855 # SUP 5.83 Upper HN LYS+ 65 - HG LEU 67 4.02 12 0.20 0.71 + + +++ ++ ++ * ++ # peak 888 # SUP 1.89 Upper HN CYS 50 - HN CYS 53 5.11 6 0.06 0.26 + + * ++ + # peak 973 # SUP 0.75 Upper HN LEU 31 - HG LEU 31 3.44 7 0.08 0.28 + + ++ + *+ # peak 992 # SUP 5.90 Upper HG2 GLN 30 - HN LEU 31 4.68 9 0.09 0.20 + + + + *+ + + + # peak 996 # SUP 6.70 Upper HB3 GLN 30 - HN GLN 32 4.75 20 0.22 0.40 ++++++++++++++++++*+ # peak 1092 # SUP 2.19 Upper HN ASN 35 - HA GLU- 36 4.38 20 0.53 0.58 +++++++++++++++++++* # peak 1115 # SUP 3.97 Upper HN TRP 27 - QD1 LEU 73 4.34 12 0.13 0.47 + ++++ + + +++* + # peak 1136 # SUP 2.54 Upper HE1 TRP 27 - QD2 LEU 31 4.16 8 0.08 0.20 + + *+ + + ++ # peak 1140 # SUP 2.05 Upper HN CYS 21 - QD2 LEU 73 4.76 15 0.17 0.43 +++ + +++++ ++ *+++ # peak 1169 # SUP 2.01 Upper HN ILE 119 - HN HIS 122 4.41 15 0.13 0.21 +++ +++*++ + ++++ + # peak 1173 # SUP 0.89 Upper HA PHE 59 - HN PHE 60 3.30 20 0.29 0.33 +++++++++++++*++++++ # peak 1282 # SUP 3.87 Upper HG3 LYS+ 33 - HN ALA 34 3.52 9 0.16 0.39 + +++++ + *+ # peak 1294 # SUP 5.18 Upper QG2 VAL 18 - HA ILE 19 3.18 20 0.20 0.33 ++++++++++++++++++*+ # peak 89 # SUP 4.43 Upper HA THR 26 - HB THR 26 2.57 20 0.15 0.28 ++++++++++*+++++++++ # peak 166 # SUP 2.96 Upper HG3 LYS+ 33 - QD LYS+ 33 2.43 7 0.06 0.12 * ++ ++ ++ # peak 291 # SUP 3.62 Upper HA LEU 73 - QD2 LEU 73 3.22 10 0.10 0.17 +++++ + + + + * # peak 831 # SUP 5.62 Upper HA LYS+ 74 - HG3 LYS+ 74 3.35 19 0.17 0.21 ++++*++ ++++++++++++ # peak 855 # SUP 5.57 Upper HA ILE 103 - QD1 ILE 103 3.27 20 0.15 0.24 ++++++++++++++++*+++ # peak 1253 # SUP 5.44 Upper HA LEU 104 - QD1 LEU 104 3.82 7 0.06 0.14 + +* + ++ + # peak 1270 # SUP 5.31 Upper HA LEU 115 - QD2 LEU 115 3.34 13 0.10 0.23 +++ +++ ++++*++ # peak 1477 # SUP 7.24 Upper HA ILE 119 - QD1 ILE 119 3.60 18 0.16 0.27 +++ ++++++++++++ ++* # peak 1502 # SUP 5.98 Upper HB3 LEU 123 - QD1 LEU 123 2.99 18 0.21 0.23 ++*+++ ++++++++++ ++ # peak 1602 # SUP 5.82 Upper HA ASN 28 - HG LEU 31 4.13 7 0.07 0.29 + + ++ * ++ # peak 2292 # SUP 2.42 Upper HA GLU- 25 - HD21 ASN 28 4.28 16 0.14 0.25 ++++++++ ++++ + *++ # peak 2405 # SUP 1.27 Upper HA THR 26 - HN GLN 30 4.15 6 0.08 0.18 + + +* + + # peak 2411 # SUP 1.27 Upper HA GLU- 29 - HN GLN 30 3.46 16 0.12 0.16 ++++++ +*++++ + + ++ # peak 2441 # SUP 5.04 Upper HB3 LEU 31 - HN GLN 32 4.01 11 0.08 0.17 + ++ ++ +++++ * # peak 2464 # SUP 5.98 Upper HA LEU 31 - QD1 LEU 73 4.16 18 0.18 0.51 + ++++++++++++++*++ # peak 2471 # SUP 1.22 Upper HE22 GLN 30 - QD2 LEU 31 4.16 6 0.08 0.19 + + ++ + * # peak 2477 # SUP 2.90 Upper QG2 ILE 56 - QD1 ILE 56 3.02 8 0.09 0.25 + + +*+++ + # peak 2492 # SUP 4.31 Upper QD2 LEU 40 - QG2 VAL 70 3.52 10 0.13 0.34 + +++ + + *+ ++ # peak 2558 # SUP 3.75 Upper HB3 TRP 49 - HD1 TRP 49 3.82 6 0.08 0.11 + * ++ + + # peak 2624 # SUP 4.81 Upper QD1 ILE 56 - HN ALA 57 4.17 9 0.11 0.40 + + ++++*++ # peak 2694 # SUP 3.97 Upper HN ILE 56 - QD1 ILE 56 3.84 12 0.20 0.40 ++ ++++++ + + +* # peak 2695 # SUP 5.05 Upper HA LEU 67 - QD2 LEU 67 3.22 10 0.10 0.27 +++ + ++ + + * + # peak 2813 # SUP 2.91 Upper HB VAL 70 - HZ PHE 72 4.11 9 0.10 0.53 + + + + + ++ +* # peak 2854 # SUP 3.30 Upper QG1 VAL 70 - QD PHE 72 4.17 14 0.16 0.32 +++++++ +++ ++* + # peak 2864 # SUP 2.59 Upper HB3 PHE 72 - QD2 LEU 73 3.88 20 0.40 0.58 ++++++++++++++*+++++ # peak 2880 # SUP 4.99 Upper HN LEU 73 - HG LEU 73 3.77 14 0.19 0.36 + +++*+++ + +++++ # peak 2893 # SUP 4.52 Upper QD2 LEU 80 - HN LYS+ 81 3.89 8 0.11 0.36 + +*+ ++ ++ # peak 2917 # SUP 5.34 Upper QD1 LEU 80 - HN LYS+ 81 3.70 6 0.05 0.21 + + * + + + # peak 2919 # SUP 4.07 Upper QG2 VAL 83 - QB ALA 84 4.22 9 0.14 0.40 ++ ++ + +* ++ # peak 2936 # SUP 3.56 Upper HA TRP 87 - HE3 TRP 87 3.39 14 0.10 0.12 +++++++ + + +*+ ++ # peak 2949 # SUP 3.39 Upper HB2 TRP 87 - HE3 TRP 87 3.60 9 0.17 0.41 ++* + + + +++ # peak 2950 # SUP 3.08 Upper HB3 TRP 87 - HE3 TRP 87 3.57 11 0.21 0.40 + ++ ++ ++*++ + # peak 2951 # SUP 3.08 Upper HB3 PHE 95 - QD2 LEU 115 4.04 7 0.08 0.35 ++ +++* + # peak 3040 # SUP 0.99 Upper HB2 PHE 95 - HB VAL 107 3.41 9 0.11 0.21 ++ + + ++ +* + # peak 3043 # SUP 4.00 Upper HN PHE 95 - HB VAL 107 4.57 8 0.10 0.24 + + + +* +++ # peak 3176 # SUP 1.50 Upper QG2 VAL 107 - QB GLU- 114 3.24 6 0.10 0.31 + +* + + + # peak 3180 # SUP 0.99 Upper HN LYS+ 112 - HG2 LYS+ 112 4.31 9 0.09 0.25 + +* +++ + ++ # peak 3215 # SUP 6.10 Upper HG3 MET 96 - HG3 LYS+ 112 4.35 18 0.17 0.31 ++++*++++++++ +++++ # peak 3218 # SUP 2.97 Upper QE PHE 95 - HG3 LYS+ 112 4.62 16 0.15 0.25 + ++++++ + *+ ++++++ # peak 3219 # SUP 2.86 Upper HN LEU 115 - HG LEU 115 4.18 12 0.13 0.29 +++ *++ ++++++ # peak 3254 # SUP 6.79 Upper QD2 LEU 115 - HG2 GLN 116 4.13 6 0.08 0.39 + + ++ +* # peak 3266 # SUP 6.65 Upper HA GLN 116 - HG3 GLN 116 4.13 7 0.06 0.12 + + * ++ ++ # peak 3381 # SUP 5.44 Upper QD2 LEU 115 - HG3 GLN 116 4.20 9 0.11 0.30 + + ++ + +++* # peak 3383 # SUP 6.78 Upper HD1 TRP 27 - QD2 LEU 80 4.22 9 0.10 0.25 +++ + +* +++ # peak 67 # SUP 0.75 Upper HZ2 TRP 27 - HD21 ASN 28 5.00 11 0.11 0.17 * ++ ++ ++ + + ++ # peak 79 # SUP 2.55 Upper QE PHE 95 - QE LYS+ 112 5.23 7 0.08 0.17 ++ +*+ ++ # peak 128 # SUP 1.64 Angle PHI LYS+ 65 281.00 301.00 11 4.88 9.73 +++ + ++ + +*+ + Angle PSI PHE 95 122.00 144.00 11 5.47 9.18 *+++++++++ + Angle PHI MET 96 214.00 250.00 8 4.47 6.49 +++ +*+ + + Angle PSI ASP- 113 312.00 332.00 6 4.68 7.07 + + *+ + + 70 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.87 +/- 0.21 A (0.55..1.36 A) Average heavy atom RMSD to mean : 1.27 +/- 0.17 A (0.99..1.66 A)