Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.84 77 73.4 1.01 18 24.4 0.36 12 210.4 10.86 2 33.12 83 74.5 0.80 15 22.6 0.35 15 228.4 13.20 3 33.42 83 76.0 1.20 11 21.7 0.31 11 210.6 15.36 4 34.13 90 77.5 0.97 18 24.0 0.38 15 241.1 15.78 5 34.22 81 73.5 0.98 19 24.8 0.33 17 262.7 16.70 6 35.05 85 75.4 1.25 22 23.0 0.37 15 265.6 19.38 7 35.24 77 74.2 1.39 17 23.0 0.36 17 248.7 14.68 8 35.75 89 75.1 0.92 24 25.7 0.47 20 248.6 12.54 9 36.01 81 77.5 0.96 20 25.3 0.39 14 235.5 10.91 10 36.15 94 79.0 1.00 19 24.4 0.31 13 228.0 11.76 11 36.15 88 78.0 1.04 20 25.1 0.36 12 204.3 10.17 12 36.44 91 78.7 1.01 16 25.1 0.29 13 226.9 10.54 13 36.60 93 79.1 0.91 22 23.4 0.35 15 234.6 13.11 14 36.73 95 81.1 0.97 24 25.7 0.35 17 222.0 10.33 15 36.92 96 80.9 1.11 19 23.2 0.42 17 227.0 19.06 16 37.18 87 78.6 1.44 20 24.3 0.33 12 219.4 18.08 17 37.19 91 80.7 1.02 18 25.7 0.33 12 225.3 10.84 18 37.49 91 78.6 1.40 19 23.4 0.48 11 229.8 12.49 19 37.55 98 80.5 1.08 18 24.0 0.31 13 208.8 16.49 20 37.59 89 80.9 0.83 22 25.6 0.50 19 257.4 11.44 Ave 35.79 88 77.7 1.06 19 24.2 0.37 15 231.8 13.69 +/- 1.49 6 2.5 0.18 3 1.1 0.06 3 17.3 2.96 Min 32.84 77 73.4 0.80 11 21.7 0.29 11 204.3 10.17 Max 37.59 98 81.1 1.44 24 25.7 0.50 20 265.6 19.38 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 HA GLU- 25 - HD21 ASN 28 4.14 17 0.38 0.86 ++++ ++++++*++++ + + # peak 318 # SUP 1.40 Upper HA TRP 87 - HN ILE 89 4.11 7 0.33 0.91 + ++ + * + + # peak 494 # SUP 0.80 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN LYS+ 121 - QD1 LEU 123 3.98 13 0.33 0.47 +++++++* +++ + + # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.97 20 0.48 0.60 ++++++++*+++++++++++ # peak 617 # SUP 5.36 HG2 GLN 116 - HN SER 117 # SUP 5.71 Upper HB2 LEU 115 - HN GLN 116 3.23 6 0.28 0.49 + + + + * + # peak 622 # SUP 7.61 QB GLU- 114 - HN GLN 116 # SUP 4.17 Upper HN LEU 115 - HB2 GLN 116 4.09 19 0.40 0.54 ++++++++++++*++ ++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.77 13 0.33 0.50 ++ + + +++*++++ + # peak 635 # SUP 6.21 Upper QD1 ILE 56 - HN LYS+ 112 3.80 19 0.46 0.71 ++++++++++++++++ ++* # peak 681 # SUP 1.74 Upper HN LYS+ 112 - HG3 LYS+ 112 3.26 8 0.26 0.77 + ++ +* + + + # peak 682 # SUP 5.97 Upper HB VAL 41 - HN LEU 98 3.86 10 0.26 0.76 + + ++ * ++ ++ + # peak 708 # SUP 4.60 HN LEU 98 - HG12 ILE 103 # SUP 2.13 Upper HA ILE 89 - HN ALA 91 3.86 7 0.25 0.44 *+ + + + + + # peak 742 # SUP 2.49 Upper HN LEU 63 - HG LEU 63 3.16 9 0.30 0.87 + + ++++* ++ # peak 906 # SUP 7.58 Upper HN ILE 56 - QG1 ILE 56 3.80 14 0.32 0.42 + ++ + +++*++ ++++ # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.57 16 0.45 0.68 +++ ++*++ +++++ ++ + # peak 973 # SUP 0.75 Upper QD1 LEU 40 - HN VAL 42 4.35 7 0.26 0.44 ++ + * ++ + # peak 1021 # SUP 0.90 Upper HN TRP 27 - QD1 LEU 73 3.89 16 0.39 0.70 + + ++++ ++ ++++*+++ # peak 1136 # SUP 3.51 Upper HN TRP 27 - QG2 VAL 75 4.31 8 0.28 0.45 ++ * ++++ + # peak 1137 # SUP 0.76 Upper HE1 TRP 27 - QD1 LEU 73 4.27 10 0.32 0.50 + + + +*+++ + + # peak 1139 # SUP 0.02 HE1 TRP 27 - QD2 LEU 80 # SUP 0.02 HE1 TRP 27 - QG1 VAL 83 # SUP 0.02 Upper HN CYS 21 - QD2 LEU 73 4.26 18 0.46 0.72 +*+++++++++++ +++++ # peak 1169 # SUP 1.73 QD1 ILE 19 - HN CYS 21 # SUP 0.88 Upper HN GLN 17 - HN VAL 18 4.09 20 0.32 0.37 +++++++++++++++++++* # peak 1195 # SUP 5.63 Upper HN ASP- 44 - QD PHE 60 4.33 16 0.40 0.57 +++ +++ +++++++*++ # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper HA PHE 59 - HN PHE 60 2.96 20 0.47 0.60 +++++++*++++++++++++ # peak 1282 # SUP 3.99 HA ILE 56 - HN PHE 60 # SUP 1.75 Upper HA ASP- 78 - HN LEU 80 3.87 7 0.25 0.50 + * + + + + + # peak 1304 # SUP 3.30 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.66 13 0.32 0.40 +++ ++++++ +*+ + # peak 94 # SUP 3.86 Upper HA VAL 24 - QG1 VAL 24 2.83 7 0.13 0.39 + + + *+++ # peak 137 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 18 0.29 0.33 +++*+++++++++++ +++ # peak 161 # SUP 3.94 Upper HA THR 26 - HB THR 26 2.40 20 0.56 0.59 +++*++++++++++++++++ # peak 168 # SUP 3.18 Upper HA GLU- 29 - HB2 GLU- 29 2.62 20 0.43 0.43 ++++++++++++*+++++++ # peak 193 # SUP 4.96 Upper HA LEU 31 - QD1 LEU 31 3.23 7 0.21 0.52 + + +++ * + # peak 228 # SUP 4.82 Upper HA LEU 63 - QD1 LEU 63 3.71 7 0.22 0.41 + *+++ ++ # peak 663 # SUP 5.66 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 20 0.56 0.70 +++++++++++*++++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - HD2 LYS+ 74 2.92 8 0.15 0.43 * ++ + +++ + # peak 856 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.71 10 0.30 0.82 ++++ +++ * ++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 12 0.34 0.74 +++++ + +++ + +* # peak 877 # SUP 5.27 Upper HB2 LYS+ 74 - QE LYS+ 74 3.06 7 0.15 0.49 + ++ * + + + # peak 883 # SUP 4.62 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.43 0.46 ++*+++++++++++++++++ # peak 1201 # SUP 3.25 Upper HA LYS+ 102 - HG3 LYS+ 102 3.60 8 0.18 0.40 ++ + +++ * + # peak 1232 # SUP 5.05 Upper HG2 LYS+ 102 - QE LYS+ 102 2.91 7 0.22 0.35 ++ ++ ++ * # peak 1246 # SUP 4.42 HG LEU 40 - QE LYS+ 99 # SUP 2.16 Upper HA LEU 115 - QD1 LEU 115 3.71 12 0.21 0.36 ++++++ + +* + ++ # peak 1460 # SUP 6.21 HA GLU- 114 - QD1 LEU 115 # SUP 4.37 Upper HA LEU 115 - HG LEU 115 3.76 8 0.16 0.38 ++ *+ + + + + # peak 1467 # SUP 6.32 HA GLU- 114 - HG LEU 115 # SUP 3.78 Upper HB2 GLN 116 - HG2 GLN 116 2.47 11 0.34 0.51 ++ ++ ++ + + * ++ # peak 1489 # SUP 5.77 Upper HA ILE 119 - QD1 ILE 119 3.15 12 0.40 0.57 ++ + * ++ + +++ ++ # peak 1502 # SUP 5.91 Upper QG2 ILE 119 - HG12 ILE 119 2.88 12 0.30 0.36 ++ + * ++ + +++ ++ # peak 1517 # SUP 6.16 Upper HA LEU 123 - HG LEU 123 3.37 13 0.25 0.41 +++++++* +++ + + # peak 1579 # SUP 5.34 Upper HA LEU 123 - QD1 LEU 123 2.73 7 0.28 0.84 + ++ + *+ + # peak 1580 # SUP 5.97 Upper HA LEU 123 - QD2 LEU 123 2.73 6 0.22 0.48 + + + ++ * # peak 1581 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.62 20 0.43 0.49 ++++++++*+++++++++++ # peak 1602 # SUP 5.86 Upper HB3 MET 92 - HB3 PRO 93 3.26 9 0.29 0.53 + ++ + + + *+ + # peak 2257 # SUP 1.82 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HA ASN 28 - HG LEU 31 3.62 10 0.31 0.70 + ++ *+++ + ++ # peak 2292 # SUP 3.00 Upper HB3 LEU 40 - QG1 VAL 41 2.76 9 0.27 0.51 + ++ + + + ++* # peak 2314 # SUP 3.81 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper QG2 ILE 19 - HG2 GLN 30 3.68 7 0.19 0.34 + ++ + +*+ # peak 2337 # SUP 2.13 Upper HA VAL 24 - HB3 TRP 27 3.36 6 0.24 0.43 + + ++ * + # peak 2388 # SUP 2.51 Upper HA SER 82 - HN ALA 84 3.75 6 0.26 0.36 + +*+ + + # peak 2405 # SUP 4.22 HA GLU- 25 - HD21 ASN 28 # SUP 1.40 Upper HA ASN 28 - HN GLN 30 3.80 11 0.30 0.41 + + + + +++ ++ + * # peak 2433 # SUP 4.63 Upper HB3 ASN 28 - HD22 ASN 28 3.72 17 0.36 0.44 +++++++++++ ++++ * + # peak 2435 # SUP 3.84 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.56 0.57 *+++++++++++++++++++ # peak 2441 # SUP 5.99 Upper HN LEU 31 - HG LEU 31 3.17 9 0.22 0.48 ++ ++++ + *+ # peak 2462 # SUP 7.26 Upper HE22 GLN 30 - QD2 LEU 31 3.64 15 0.39 0.96 ++ + +++*++++ + ++ + # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - QD1 ILE 56 2.64 20 0.57 0.62 +++++*++++++++++++++ # peak 2492 # SUP 3.92 Upper HB2 LYS+ 38 - HN THR 39 3.22 6 0.27 0.57 +*++ ++ # peak 2530 # SUP 5.60 Upper HA LEU 40 - QD1 LEU 40 3.60 13 0.30 0.38 ++ +*++++ ++ +++ # peak 2544 # SUP 4.32 QD1 LEU 40 - HA LYS+ 99 # SUP 1.06 Upper HB2 TRP 49 - HD1 TRP 49 3.34 20 0.55 0.58 *+++++++++++++++++++ # peak 2622 # SUP 3.65 Upper QB ALA 47 - QB CYS 50 3.42 12 0.29 0.48 + + +++++ ++ +*+ # peak 2627 # SUP 4.51 Upper QD1 ILE 56 - HN PHE 59 3.31 13 0.34 0.67 ++++ + * +++ +++ + # peak 2693 # SUP 1.77 Upper HN ILE 56 - QD1 ILE 56 3.36 11 0.33 0.53 + *++ ++++ +++ # peak 2695 # SUP 4.58 QD1 ILE 56 - QE PHE 60 # SUP 0.99 Upper QB ALA 84 - HA SER 85 3.14 20 0.52 0.56 ++++++++++*+++++++++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 Upper HB3 LEU 63 - HZ PHE 72 3.80 7 0.16 0.51 + +*++ ++ # peak 2773 # SUP 3.26 Upper QB ALA 61 - QB ALA 64 3.69 11 0.28 0.36 *++ ++ ++++ ++ # peak 2787 # SUP 1.08 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.21 QB ALA 64 - HG LEU 67 # SUP 1.59 HG12 ILE 19 - QB ALA 64 # SUP 0.81 QB ALA 64 - HG LEU 73 # SUP 1.40 Upper HB2 GLU- 79 - HN LEU 80 3.26 20 0.45 0.65 ++++++++*+++++++++++ # peak 2910 # SUP 5.46 Upper HA GLU- 79 - HN LEU 80 3.14 20 0.49 0.50 +++++*++++++++++++++ # peak 2914 # SUP 5.59 Upper QD2 LEU 80 - HN LYS+ 81 3.41 18 0.44 0.70 ++++ ++++ ++++++++*+ # peak 2917 # SUP 6.03 HN THR 23 - QD2 LEU 80 # SUP 1.19 Upper HD1 TRP 87 - QG2 ILE 89 3.44 20 0.63 0.89 ++++++++++*+++++++++ # peak 2965 # SUP 0.75 Upper HB3 PHE 95 - QG2 VAL 107 3.76 18 0.55 0.71 +++ + +++++++++*++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.54 14 0.46 1.25 +++ *++ +++++++ + # peak 3040 # SUP 0.89 HB3 PHE 95 - QD2 LEU 115 # SUP 0.74 Upper HA LEU 98 - HN ASP- 105 3.77 17 0.42 0.69 ++ + +*++ ++++++++++ # peak 3077 # SUP 3.56 Upper HA LYS+ 102 - HB ILE 103 3.93 13 0.30 0.53 ++ + +++ ++ ++++* # peak 3132 # SUP 4.72 Upper QG2 VAL 107 - QB GLU- 114 2.83 12 0.46 0.85 +++ ++ + ++ *+++ # peak 3180 # SUP 1.74 Upper QG2 VAL 107 - QD1 LEU 115 3.49 18 0.59 0.91 ++++++ ++++*+++ ++++ # peak 3182 # SUP 1.32 Upper QG2 VAL 107 - HB3 LYS+ 111 3.00 7 0.24 0.76 + + ++ * + + # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.07 Upper QD PHE 55 - HA LYS+ 112 3.54 14 0.46 0.80 *+ + +++ + ++++ +++ # peak 3213 # SUP 1.69 Upper HN LEU 115 - HG LEU 115 3.66 11 0.30 0.66 ++ * + ++ + +++ + # peak 3254 # SUP 7.55 Upper QD PHE 55 - QD1 LEU 115 2.99 7 0.22 0.61 ++ *+ + + + # peak 3256 # SUP 0.36 QE PHE 95 - QD1 LEU 115 # SUP 0.75 Upper QG1 VAL 107 - HA THR 118 3.33 20 0.52 0.87 +++++++++++++++++*++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.58 Upper QD PHE 59 - QG2 THR 118 3.32 19 0.52 0.69 + ++++++++++++++*+++ # peak 3302 # SUP 3.07 Upper QD1 ILE 119 - HN HIS 122 3.37 20 0.58 0.75 ++++++++++*+++++++++ # peak 3326 # SUP 1.31 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HN ILE 119 - QD1 ILE 119 3.51 12 0.32 0.52 ++ +++ +*+ ++ ++ # peak 3327 # SUP 6.95 Upper HA TRP 27 - HE3 TRP 27 3.53 19 0.53 0.72 +++ ++++++++++++++*+ # peak 51 # SUP 3.38 Upper HD1 TRP 27 - QD1 LEU 73 3.38 20 0.73 0.82 +++*++++++++++++++++ # peak 67 # SUP 3.29 Upper HD1 TRP 27 - QD2 LEU 31 3.73 7 0.18 0.61 + + + + ++ * # peak 68 # SUP 1.62 Upper HH2 TRP 27 - QD1 LEU 73 4.15 6 0.19 0.46 + + +++ * # peak 77 # SUP 2.68 Upper HZ2 TRP 27 - HD21 ASN 28 4.00 20 0.78 1.08 ++++++++++++++++++*+ # peak 79 # SUP 2.42 Upper QE PHE 95 - QD2 LEU 115 3.71 14 0.34 0.66 +++ + +++++++ + +* # peak 131 # SUP 1.50 QD1 LEU 63 - QE PHE 95 # SUP 0.87 Upper QD1 ILE 56 - QD PHE 60 3.40 11 0.31 0.53 ++ + + *++ + + + + # peak 138 # SUP 0.99 QD PHE 60 - QD2 LEU 73 # SUP 1.24 Upper QD PHE 59 - HN LEU 115 4.13 20 0.86 1.44 +++++++++++++++*++++ # peak 148 # SUP 0.02 QD PHE 59 - HN PHE 97 # SUP 0.02 QD PHE 59 - HN ASP- 113 # SUP 0.02 Upper QD PHE 59 - HA ILE 119 3.95 14 0.36 0.67 ++ + + +++++++*++ # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.55 Upper QE PHE 59 - QD1 LEU 115 3.93 11 0.33 0.81 ++ + ++ ++ * ++ + # peak 166 # SUP 2.96 QE PHE 59 - QB ALA 64 # SUP 0.73 Upper QD1 LEU 67 - QD PHE 72 4.07 13 0.33 0.64 + + + +++++ +*+++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.09 20 0.84 1.20 ++*+++++++++++++++++ # peak 187 # SUP 5.25 Upper HA TRP 87 - HD1 TRP 87 4.04 20 0.50 0.55 ++++*+++++++++++++++ # peak 222 # SUP 4.28 Upper HA VAL 83 - HD1 TRP 87 3.78 16 0.48 0.75 ++++ ++*+++++ + +++ # peak 223 # SUP 4.02 Angle PSI ALA 20 113.00 151.00 13 6.28 13.20 *+ + +++++ +++++ Angle PHI GLU- 29 282.00 302.00 12 5.24 8.85 + ++ +++++*+++ Angle PHI GLN 30 286.00 306.00 18 7.23 10.28 ++++++++ ++++++ +++* Angle PSI TRP 49 352.00 24.00 7 4.31 9.18 + + + + + *+ Angle PHI PHE 59 285.00 305.00 12 4.72 8.51 + + *+ + ++++ +++ Angle PSI PHE 59 308.00 328.00 9 4.33 10.84 + + ++ + ++ +* Angle PHI ASP- 62 286.00 306.00 16 6.15 8.43 ++++++*+ ++++++ ++ Angle PSI LEU 67 82.00 150.00 12 5.41 10.38 ++ ++ + *+ ++ ++ + Angle PSI LYS+ 74 113.00 139.00 7 4.41 7.60 ++ + + * + + Angle PHI ALA 91 215.00 281.00 14 7.51 18.08 + ++ + + + ++ +*++++ Angle PSI ALA 91 131.00 161.00 16 7.69 14.46 +++*+ ++++ ++ ++++ + Angle PHI MET 92 230.00 272.00 18 9.85 14.60 +++*+ ++++++++++++ + Angle PSI MET 92 101.00 153.00 10 6.88 19.38 + +*+ + ++ + ++ Angle PHI LYS+ 112 286.00 306.00 6 3.27 7.19 + + + *+ + Angle PHI ASP- 113 285.00 305.00 11 5.07 10.32 ++ + + *+ + ++++ Angle PHI GLN 116 285.00 305.00 17 7.20 10.91 ++++ ++ *+++++ +++++ Angle PSI ALA 120 308.00 328.00 7 4.05 6.85 ++* + ++ + 100 violated distance constraints. 17 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.24 +/- 0.24 A (0.75..1.74 A) Average heavy atom RMSD to mean : 1.53 +/- 0.23 A (1.15..2.05 A)