Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.02 66 64.8 0.67 9 18.8 0.28 10 196.3 9.36 2 26.62 75 67.1 1.02 5 17.9 0.29 15 238.7 9.24 3 27.59 66 66.3 1.04 8 18.2 0.36 13 223.9 11.35 4 27.90 74 68.1 0.84 7 20.2 0.28 14 186.0 15.66 5 28.20 88 70.6 0.85 11 19.4 0.29 10 175.4 10.12 6 28.33 79 68.0 0.90 11 22.8 0.31 15 224.2 9.52 7 28.36 84 69.6 0.93 9 18.5 0.37 14 215.8 8.44 8 28.41 73 69.0 0.98 7 19.1 0.29 15 254.6 12.39 9 28.49 76 67.6 0.98 9 20.8 0.34 14 232.1 15.43 10 28.52 73 67.3 0.71 13 21.1 0.41 11 223.7 10.64 11 29.75 78 68.8 0.93 16 23.2 0.31 14 225.3 9.94 12 30.37 75 68.1 0.83 13 23.2 0.37 17 230.5 17.63 13 30.40 80 71.7 0.91 11 21.0 0.33 17 253.0 18.08 14 30.54 78 71.6 1.01 9 20.6 0.29 9 205.2 9.89 15 30.58 82 73.0 1.01 7 18.5 0.28 15 236.0 10.16 16 30.71 73 70.4 0.99 14 22.0 0.32 16 231.6 10.93 17 31.01 79 69.5 0.94 15 22.9 0.33 15 236.2 12.42 18 31.18 77 74.0 0.84 17 22.1 0.34 10 181.2 7.92 19 31.24 77 68.7 1.08 17 23.5 0.34 13 216.1 12.98 20 31.27 86 72.0 0.85 12 21.6 0.37 14 244.6 11.01 Ave 29.22 77 69.3 0.92 11 20.8 0.32 14 221.5 11.66 +/- 1.69 5 2.3 0.10 3 1.8 0.04 2 22.0 2.85 Min 25.02 66 64.8 0.67 5 17.9 0.28 9 175.4 7.92 Max 31.27 88 74.0 1.08 17 23.5 0.41 17 254.6 18.08 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HE3 TRP 27 - HD22 ASN 28 4.25 20 0.79 1.02 +*++++++++++++++++++ # peak 421 # SUP 2.61 Upper HN LYS+ 111 - HN LYS+ 112 3.90 19 0.40 0.47 ++++++++ ++++++++++* # peak 556 # SUP 5.43 Upper HN LYS+ 121 - QD1 LEU 123 3.98 13 0.31 0.38 ++++ + +*++++++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.97 20 0.44 0.55 +++*++++++++++++++++ # peak 617 # SUP 5.01 HG2 GLN 116 - HN SER 117 # SUP 5.35 Upper HN LEU 115 - HB2 GLN 116 4.09 19 0.45 0.59 + +++++++++++++++*++ # peak 628 # SUP 5.06 Upper HN ILE 103 - HG13 ILE 103 3.77 13 0.33 0.57 +++++ + +++ * + + + # peak 635 # SUP 6.25 Upper HB VAL 41 - HN LEU 98 3.86 6 0.15 0.47 + + + + * + # peak 708 # SUP 4.41 HN LEU 98 - HG12 ILE 103 # SUP 2.15 Upper QD1 ILE 89 - HN MET 96 4.26 11 0.31 0.42 + + + ++ ++ + + +* # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.42 19 0.35 0.45 +++++++++++ ++*+++++ # peak 758 # SUP 5.59 Upper HB3 LYS+ 74 - HN VAL 75 4.19 7 0.27 0.36 + ++ +*++ # peak 830 # SUP 4.40 HG LEU 73 - HN VAL 75 # SUP 1.21 Upper QD2 LEU 73 - HN LYS+ 74 3.64 19 0.57 0.82 +++++++++++++++*+ ++ # peak 837 # SUP 5.70 Upper HG LEU 71 - HN PHE 72 4.02 8 0.16 0.48 + ++ + ++ * + # peak 849 # SUP 3.97 QG2 THR 39 - HN PHE 72 # SUP 0.24 Upper HN LEU 63 - HG LEU 63 3.16 6 0.22 0.91 + + *+ + + # peak 906 # SUP 7.57 Upper HN ILE 56 - QG1 ILE 56 3.80 15 0.33 0.52 ++* ++++ +++ ++ + ++ # peak 937 # SUP 5.17 Upper HN ARG+ 54 - HB2 ARG+ 54 3.15 10 0.28 0.40 +++ + + + * +++ # peak 944 # SUP 6.46 Upper HN CYS 50 - HN CYS 53 4.57 6 0.29 0.71 + + + ++* # peak 973 # SUP 0.75 Upper QG1 VAL 43 - HN ASP- 44 4.08 14 0.33 0.41 + +++ ++++*+++ ++ # peak 1008 # SUP 4.17 Upper HG LEU 40 - HN VAL 41 3.51 9 0.28 0.70 + + +*+ + ++ + # peak 1027 # SUP 3.78 Upper HN GLU- 29 - HB2 GLU- 29 3.09 18 0.40 0.45 ++++++++*++ ++ +++++ # peak 1084 # SUP 5.64 Upper HB2 ASN 28 - HD21 ASN 28 3.49 20 0.61 0.63 ++++++++++++++++++*+ # peak 1118 # SUP 3.44 Upper HN TRP 27 - QG2 VAL 75 4.31 16 0.34 0.49 +++++++ +++ + +++*+ # peak 1137 # SUP 0.74 Upper HE1 TRP 27 - QG2 VAL 43 3.72 7 0.23 0.53 + + +* ++ + # peak 1140 # SUP 0.84 HE1 TRP 27 - QD2 LEU 31 # SUP 1.31 Upper HN CYS 21 - QD2 LEU 73 4.26 17 0.36 0.45 ++ ++++++ ++*++ ++++ # peak 1169 # SUP 1.72 QD1 ILE 19 - HN CYS 21 # SUP 0.88 Upper HN GLN 17 - HN VAL 18 4.09 20 0.32 0.34 ++++++++++*+++++++++ # peak 1195 # SUP 5.65 Upper QD1 LEU 73 - HN LYS+ 74 4.40 7 0.21 0.48 + ++ + + *+ # peak 1242 # SUP 5.37 Upper HA PHE 59 - HN PHE 60 2.95 20 0.44 0.60 ++*+++++++++++++++++ # peak 1282 # SUP 3.98 HA ILE 56 - HN PHE 60 # SUP 1.80 Upper HG3 LYS+ 33 - HN ALA 34 3.15 8 0.27 0.63 * ++ + + ++ + # peak 1294 # SUP 5.76 Upper HA THR 23 - HN LEU 80 3.86 13 0.40 0.71 ++++ + *+++ +++ + # peak 1304 # SUP 1.33 HA ASP- 78 - HN LEU 80 # SUP 2.86 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.65 20 0.44 0.48 ++++++*+++++++++++++ # peak 94 # SUP 4.01 Upper HA VAL 24 - QG1 VAL 24 2.83 7 0.13 0.39 ++ * ++ + + # peak 137 # SUP 3.40 Upper HB2 GLU- 25 - HG3 GLU- 25 2.46 16 0.28 0.35 +++++ +++*+ ++++++ # peak 161 # SUP 3.90 Upper HA THR 26 - HB THR 26 2.40 20 0.55 0.59 ++*+++++++++++++++++ # peak 168 # SUP 3.14 Upper HA LEU 31 - HG LEU 31 3.24 7 0.24 0.37 ++ + +* ++ # peak 227 # SUP 5.92 Upper HA LEU 31 - QD1 LEU 31 3.23 7 0.22 0.38 ++ ++ * ++ # peak 228 # SUP 4.81 Upper HA LYS+ 33 - QD LYS+ 33 3.51 6 0.18 0.34 * + + + + + # peak 273 # SUP 4.94 Upper HA LYS+ 38 - HG3 LYS+ 38 3.19 9 0.19 0.37 * ++ +++ ++ + # peak 351 # SUP 6.36 Upper HA LYS+ 38 - QD LYS+ 38 3.54 8 0.18 0.34 *+ ++ + + ++ # peak 352 # SUP 5.75 Upper HA LEU 73 - QD2 LEU 73 2.82 8 0.23 0.59 + ++ + +*+ + # peak 831 # SUP 6.20 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 20 0.55 0.84 ++++++++++++++*+++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - QE LYS+ 74 2.70 11 0.33 0.70 ++ + *++ + ++++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.74 9 0.27 0.31 *+ ++ + ++++ # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 12 0.42 0.85 +* +++++ + ++++ # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.44 0.46 +*++++++++++++++++++ # peak 1201 # SUP 3.25 Upper HA LYS+ 106 - HG2 LYS+ 106 3.76 8 0.16 0.41 ++ ++ + + *+ # peak 1309 # SUP 5.02 Upper HA LEU 115 - QD1 LEU 115 3.70 10 0.23 0.39 +* ++ + + ++ + + # peak 1460 # SUP 6.14 HA GLU- 114 - QD1 LEU 115 # SUP 4.40 Upper HB2 GLN 116 - HG2 GLN 116 2.46 14 0.34 0.52 + ++++ ++++*++ + + # peak 1489 # SUP 5.49 Upper HA ILE 119 - QD1 ILE 119 3.14 8 0.33 0.61 + ++ ++ + + * # peak 1502 # SUP 5.92 Upper QG2 ILE 119 - HG12 ILE 119 2.87 7 0.27 0.37 + +* + + + + # peak 1517 # SUP 6.17 Upper HA LEU 123 - HG LEU 123 3.36 17 0.34 0.40 +++++ ++*+++++++ ++ # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.61 19 0.48 0.57 +++++ ++++++++++*+++ # peak 1602 # SUP 5.82 Upper HB3 LEU 40 - QG1 VAL 41 2.75 13 0.44 0.70 ++ ++++ +++ ++*+ # peak 2314 # SUP 3.52 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper QG1 VAL 18 - HN LYS+ 74 3.37 7 0.17 0.49 + + + + +*+ # peak 2319 # SUP 0.99 Upper HB3 TRP 27 - HN ASN 28 3.59 20 0.45 0.52 ++++++++++++++*+++++ # peak 2431 # SUP 5.76 Upper HB3 ASN 28 - HD21 ASN 28 3.33 20 0.54 0.57 +++++++*++++++++++++ # peak 2436 # SUP 3.23 Upper HB3 ASN 28 - HN GLU- 29 3.66 7 0.27 0.45 * + ++ + ++ # peak 2437 # SUP 5.71 HB3 ASN 28 - HN GLN 30 # SUP 3.15 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.54 0.57 ++*+++++++++++++++++ # peak 2441 # SUP 5.91 Upper HG2 GLN 30 - HE21 GLN 30 3.43 9 0.17 0.72 + ++ ++ +++ * # peak 2451 # SUP 4.50 Upper HG3 GLN 30 - HE21 GLN 30 3.59 8 0.23 0.56 + ++ ++ *++ # peak 2452 # SUP 3.64 Upper HE22 GLN 30 - QD2 LEU 31 3.63 10 0.30 0.45 + ++*++ ++ + + # peak 2477 # SUP 3.21 Upper HG LEU 40 - QG2 VAL 70 3.29 8 0.17 0.45 + + * + + ++ + # peak 2556 # SUP 5.08 Upper QG1 VAL 41 - HN LEU 98 3.58 11 0.31 0.57 * + +++ ++++ ++ # peak 2577 # SUP 0.02 HN LEU 98 - QD2 LEU 104 # SUP 0.02 Upper QG2 VAL 42 - HN VAL 43 3.69 7 0.24 0.43 * +++ + + + # peak 2585 # SUP 5.16 Upper HB2 TRP 49 - HD1 TRP 49 3.33 20 0.58 0.59 ++++++++++++++*+++++ # peak 2622 # SUP 3.74 Upper QB ALA 47 - QB CYS 50 3.41 13 0.34 0.44 + ++*+++++ ++ ++ # peak 2627 # SUP 4.23 Upper QD1 ILE 56 - HN PHE 59 3.31 17 0.49 0.81 ++++++++ ++* ++++++ # peak 2693 # SUP 0.89 Upper HN ILE 56 - QD1 ILE 56 3.35 7 0.23 0.49 +++ + + * + # peak 2695 # SUP 4.58 Upper QB ALA 84 - HA SER 85 3.13 20 0.54 0.60 ++++++++++++*+++++++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 Upper HN ASP- 62 - HB2 LEU 63 4.02 19 0.43 0.55 ++ ++++*++++++++++++ # peak 2771 # SUP 4.54 Upper HA PHE 72 - HG LEU 73 3.32 16 0.33 0.45 ++ ++++*+ +++++++ + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.51 20 0.55 0.77 ++*+++++++++++++++++ # peak 2878 # SUP 5.58 Upper HN GLN 90 - HB2 GLN 90 3.79 8 0.25 0.33 + +++ *+ ++ # peak 2912 # SUP 5.59 Upper QG2 ILE 89 - QG GLN 90 3.47 13 0.28 0.43 ++ +++++* +++ ++ # peak 2968 # SUP 5.15 Upper HB3 PHE 95 - QG2 VAL 107 3.75 8 0.28 0.60 ++ + + * ++ + # peak 3039 # SUP 1.73 Upper HA LEU 98 - HN ASP- 105 3.76 10 0.30 0.47 + ++ *+ +++ ++ # peak 3077 # SUP 3.56 Upper HN LYS+ 102 - HG2 LYS+ 102 3.74 7 0.14 0.42 + ++ + + * + # peak 3110 # SUP 4.40 Upper HA LYS+ 102 - HB ILE 103 3.92 19 0.37 0.65 *++ ++++++++++++++++ # peak 3132 # SUP 4.73 Upper QG2 VAL 107 - QD1 LEU 115 3.48 18 0.48 0.83 +++ +++++++*++ +++++ # peak 3182 # SUP 1.08 Upper QG2 VAL 107 - HB3 LYS+ 111 2.99 10 0.25 0.42 + +++ +* + +++ # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.39 Upper QD PHE 55 - HA LYS+ 112 3.53 20 0.63 0.94 ++++++++++++++++*+++ # peak 3213 # SUP 1.71 Upper QB GLU- 114 - HN LEU 115 3.18 10 0.27 0.41 + ++ + ++ ++ * + # peak 3236 # SUP 4.60 HN ASP- 113 - QB GLU- 114 # SUP 3.20 Upper HN LEU 115 - HG LEU 115 3.65 9 0.34 0.80 ++ * + + ++ + + # peak 3254 # SUP 0.02 HN ASP- 113 - HG LEU 115 # SUP 0.02 Upper QG1 VAL 107 - HA THR 118 3.32 20 0.57 0.73 +++*++++++++++++++++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.55 Upper QD PHE 59 - QG2 THR 118 3.31 20 0.67 0.97 ++++++++++++++*+++++ # peak 3302 # SUP 3.21 Upper HB2 LYS+ 99 - HG3 LYS+ 99 2.71 10 0.17 0.35 *++ + +++ + + + # peak 3380 # SUP 6.44 Upper HD1 TRP 27 - HA ASN 28 3.87 16 0.43 0.65 + ++++ + +++*++ ++++ # peak 62 # SUP 3.23 HA THR 26 - HD1 TRP 27 # SUP 2.66 Upper QB ALA 47 - HZ2 TRP 49 3.84 17 0.34 0.46 ++++++++ +++++* ++ + # peak 119 # SUP 2.14 Upper QE PHE 95 - HB VAL 107 4.25 11 0.31 0.47 ++ +* +++++ + + # peak 128 # SUP 2.86 HB3 ASP- 62 - QE PHE 95 # SUP 0.23 HB3 PHE 45 - QE PHE 95 # SUP 0.24 QE PHE 95 - QE LYS+ 112 # SUP 0.02 Upper QD PHE 97 - QG1 VAL 107 3.47 10 0.32 0.50 + + ++ + *+ +++ # peak 144 # SUP 0.99 Upper QD PHE 59 - HA ILE 119 4.01 16 0.42 0.71 +++++++++*++ + + + + # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.54 Upper QD PHE 72 - QD2 LEU 73 4.15 9 0.29 0.58 +++ +*++ + + # peak 187 # SUP 5.82 Angle PHI ILE 19 240.00 280.00 6 2.92 8.62 ++ *+ + + Angle PSI ALA 20 109.00 143.00 12 5.64 9.02 ++ ++ ++ + ++*+ + Angle PHI GLU- 29 284.00 304.00 20 7.06 12.98 ++++++++++++++++++*+ Angle PHI GLN 30 286.00 306.00 11 5.08 9.14 ++ + + +* ++ + + + Angle PSI THR 39 117.00 143.00 20 8.23 12.42 ++++++++++++++++*+++ Angle PHI LEU 40 256.00 292.00 19 7.93 11.69 +++++++*+++++++++ ++ Angle PSI SER 48 322.00 342.00 11 4.65 6.82 +*++++ + ++ ++ Angle PSI CYS 53 308.00 328.00 19 9.35 18.08 ++++++++++++* ++++++ Angle PHI ARG+ 54 282.00 302.00 16 7.29 14.27 ++++++ ++++* +++ ++ Angle PSI VAL 70 114.00 134.00 14 5.58 9.58 +++ + ++++ ++*+++ Angle PSI PHE 72 123.00 143.00 6 2.58 7.77 + + +*+ + Angle PSI PHE 95 122.00 144.00 13 5.64 9.41 ++++ + +++ * ++++ Angle PSI VAL 107 121.00 145.00 9 4.57 9.29 + + + +* ++ + + Angle PSI LYS+ 111 112.00 174.00 11 5.86 10.12 + +*+ +++ ++ ++ Angle PSI ASP- 113 312.00 332.00 18 8.58 15.43 + ++ +++*+++++++++++ Angle PSI ALA 120 308.00 328.00 8 4.98 9.94 + + *+ +++ + 90 violated distance constraints. 16 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.50 +/- 0.06 A (0.39..0.60 A) Average heavy atom RMSD to mean : 0.93 +/- 0.07 A (0.80..1.05 A)