Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 26.59 73 64.8 0.93 5 19.0 0.25 18 236.2 9.67 2 27.72 65 67.1 1.06 10 20.1 0.33 11 203.0 8.34 3 29.87 77 70.1 1.02 13 21.8 0.36 18 247.6 9.08 4 30.08 75 69.5 0.91 12 20.0 0.31 16 236.8 10.26 5 31.40 83 70.7 0.97 13 21.8 0.35 16 235.7 8.43 6 31.49 84 72.5 0.96 19 23.2 0.33 13 195.3 9.42 7 31.62 82 71.4 0.98 13 21.9 0.41 12 209.5 9.70 8 31.72 88 72.9 1.31 13 20.7 0.52 9 176.9 8.60 9 31.79 67 67.1 1.01 17 23.4 0.37 18 261.6 12.25 10 31.97 87 72.7 0.92 16 19.6 0.39 16 210.1 9.84 11 32.41 72 70.4 1.26 13 21.1 0.49 15 204.9 11.04 12 32.62 82 73.3 0.96 20 21.5 0.57 13 208.6 9.78 13 32.73 83 70.2 1.25 21 24.1 0.42 17 243.2 9.99 14 32.74 79 71.8 0.94 17 21.6 0.32 17 242.2 10.97 15 32.80 82 71.3 1.03 20 22.2 0.38 15 233.7 11.92 16 33.10 81 72.7 0.98 16 24.5 0.39 15 248.2 11.68 17 33.42 81 70.3 0.96 20 24.4 0.37 17 211.1 9.89 18 33.62 83 75.3 0.84 18 24.4 0.39 14 243.3 11.37 19 34.06 89 75.1 1.05 15 22.2 0.32 12 230.2 9.04 20 34.24 84 74.2 1.13 14 22.5 0.38 16 206.3 10.08 Ave 31.80 80 71.2 1.02 15 22.0 0.38 15 224.2 10.07 +/- 1.91 6 2.6 0.12 4 1.6 0.07 2 21.4 1.12 Min 26.59 65 64.8 0.84 5 19.0 0.25 9 176.9 8.34 Max 34.24 89 75.3 1.31 21 24.5 0.57 18 261.6 12.25 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 4.24 20 0.87 1.06 +*++++++++++++++++++ # peak 421 # SUP 2.62 Upper HN LYS+ 111 - HN LYS+ 112 3.90 14 0.34 0.45 + + +++++* + +++ ++ # peak 556 # SUP 5.34 Upper HG3 GLN 116 - HN SER 117 3.96 18 0.36 0.45 +++++++ ++ +++*+++++ # peak 617 # SUP 5.01 HG2 GLN 116 - HN SER 117 # SUP 5.36 Upper HN LEU 115 - HB2 GLN 116 4.08 20 0.56 0.68 +++++++++++++++++*++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.77 6 0.26 0.44 *+ +++ + # peak 635 # SUP 6.23 Upper HN LYS+ 111 - HG3 LYS+ 111 3.25 6 0.27 1.05 ++ + + *+ # peak 673 # SUP 6.56 Upper HB VAL 41 - HN LEU 98 3.86 6 0.20 0.77 *+ + ++ + # peak 708 # SUP 5.05 HN LEU 98 - HG12 ILE 103 # SUP 1.89 Upper QD1 LEU 63 - HN MET 96 4.39 8 0.24 0.84 + +* + ++ ++ # peak 725 # SUP 0.82 QD2 LEU 63 - HN MET 96 # SUP 0.69 HN MET 96 - QD2 LEU 115 # SUP 0.74 HN MET 96 - QD2 LEU 98 # SUP 0.02 Upper HN GLN 90 - HB3 GLN 90 3.42 15 0.33 0.63 +++ +++ ++*++++++ # peak 758 # SUP 5.58 Upper QD2 LEU 73 - HN LYS+ 74 3.63 18 0.48 0.84 +++++ ++++++++++ *++ # peak 837 # SUP 5.70 Upper HG LEU 71 - HN PHE 72 4.01 10 0.25 0.57 * ++++ + +++ + # peak 849 # SUP 3.95 QG2 THR 39 - HN PHE 72 # SUP 0.25 Upper HG LEU 63 - HN ALA 64 4.43 13 0.32 0.64 + + ++++ +++ +++ * # peak 896 # SUP 6.87 Upper HN ILE 56 - QG1 ILE 56 3.79 11 0.31 0.40 + + + +++ * ++ ++ # peak 937 # SUP 4.75 Upper HN CYS 50 - HN CYS 53 4.56 18 0.37 0.46 *+++++++++++ +++++ + # peak 973 # SUP 0.75 Upper QG1 VAL 43 - HN ASP- 44 4.08 9 0.28 0.41 + + ++*+ ++ + # peak 1008 # SUP 4.17 Upper HG LEU 40 - HN VAL 41 3.51 7 0.19 0.55 + +++ +* + # peak 1027 # SUP 3.78 Upper HB2 ASN 28 - HD21 ASN 28 3.49 20 0.58 0.62 ++++++++++++++*+++++ # peak 1118 # SUP 3.41 Upper HN GLN 17 - HN VAL 18 4.08 20 0.33 0.35 +++++++*++++++++++++ # peak 1195 # SUP 5.66 Upper HA PHE 59 - HN PHE 60 2.95 20 0.62 0.65 ++++++++++++++++*+++ # peak 1282 # SUP 0.02 HA ILE 56 - HN PHE 60 # SUP 0.02 HA ASP- 113 - HN THR 118 # SUP 0.02 Upper HG3 LYS+ 33 - HN ALA 34 3.14 8 0.25 0.61 ++ + ++ * ++ # peak 1294 # SUP 5.76 Upper HA THR 23 - HN LEU 80 3.86 9 0.31 0.77 * + + +++ + + + # peak 1304 # SUP 1.16 HA ASP- 78 - HN LEU 80 # SUP 2.78 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HA VAL 24 - QG1 VAL 24 2.83 8 0.15 0.39 + + +* ++ ++ # peak 137 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 17 0.29 0.34 +++ ++++++ ++ +*++++ # peak 161 # SUP 3.88 Upper HA THR 26 - HB THR 26 2.40 20 0.57 0.66 +++++++*++++++++++++ # peak 168 # SUP 3.12 Upper HA GLU- 29 - HB2 GLU- 29 2.61 16 0.34 0.43 +++ +*++++++ + +++ + # peak 193 # SUP 5.04 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 13 0.43 0.66 ++ *+++ ++ + +++ + # peak 205 # SUP 4.18 Upper HA LEU 31 - HG LEU 31 3.24 11 0.24 0.37 +++++ +++* + + # peak 227 # SUP 5.98 Upper HA LYS+ 38 - QD LYS+ 38 3.54 9 0.20 0.39 *+ +++ + ++ + # peak 352 # SUP 5.74 Upper HA LEU 73 - QD2 LEU 73 2.82 6 0.17 0.59 +*+ + ++ # peak 831 # SUP 6.21 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 20 0.55 0.75 ++++++++++++++*+++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - HD2 LYS+ 74 2.91 8 0.17 0.57 + ++ + * +++ # peak 856 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.70 11 0.31 0.58 + +++++ ++ +* + # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.74 10 0.26 0.32 ++ + +*+ + ++ + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 12 0.33 0.69 ++ +++++ *+ ++ + # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 9 0.33 0.46 + + + ++* ++ + # peak 1201 # SUP 3.23 Upper HG2 LYS+ 102 - QE LYS+ 102 2.91 6 0.16 0.36 ++ + * + + # peak 1246 # SUP 4.42 HG LEU 40 - QE LYS+ 99 # SUP 2.22 Upper HB2 LYS+ 111 - HD2 LYS+ 111 2.96 6 0.17 0.59 + + ++ * + # peak 1399 # SUP 6.61 Upper HA GLU- 114 - QG GLU- 114 2.89 9 0.22 0.41 ++ ++ * + ++ + # peak 1454 # SUP 3.51 QG GLU- 114 - HA LEU 115 # SUP 4.31 Upper HA LEU 115 - QD1 LEU 115 3.70 7 0.24 0.37 * ++ + + ++ # peak 1460 # SUP 6.27 HA GLU- 114 - QD1 LEU 115 # SUP 4.33 Upper HB2 GLN 116 - HG2 GLN 116 2.46 10 0.28 0.47 *+ + + ++++ + + # peak 1489 # SUP 5.47 Upper HA ILE 119 - QD1 ILE 119 3.15 11 0.36 0.60 + ++ ++ + * + + ++ # peak 1502 # SUP 5.83 Upper QG2 ILE 119 - HG12 ILE 119 2.87 11 0.29 0.37 + ++ ++ + + + * ++ # peak 1517 # SUP 6.15 Upper HA LEU 123 - HG LEU 123 3.37 13 0.27 0.80 +++++ ++ + + *+++ # peak 1579 # SUP 5.42 Upper HA LEU 123 - QD1 LEU 123 2.73 7 0.24 0.84 +++ * + ++ # peak 1580 # SUP 6.05 Upper HB3 LEU 123 - QD1 LEU 123 2.61 16 0.41 0.57 +++++++ *++ +++ +++ # peak 1602 # SUP 5.83 Upper HB3 MET 92 - HB3 PRO 93 3.26 12 0.32 0.55 ++ *+ ++ ++++ ++ # peak 2257 # SUP 1.82 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB3 LEU 40 - QG1 VAL 41 2.76 18 0.47 0.85 ++++++++ +++ ++*++++ # peak 2314 # SUP 3.82 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper QG1 VAL 18 - QD PHE 60 2.95 6 0.17 0.88 + +* + ++ # peak 2317 # SUP 0.75 Upper HB3 TRP 27 - HN ASN 28 3.59 20 0.45 0.62 +++++++++++++++++*++ # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.79 6 0.23 0.41 +++* + + # peak 2433 # SUP 4.76 Upper HB3 ASN 28 - HD21 ASN 28 3.34 20 0.57 0.63 +*++++++++++++++++++ # peak 2436 # SUP 3.22 Upper HB3 ASN 28 - HN GLU- 29 3.67 6 0.25 0.43 ++ + *++ # peak 2437 # SUP 5.74 HB3 ASN 28 - HN GLN 30 # SUP 3.10 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.55 0.58 +++++++++++++*++++++ # peak 2441 # SUP 5.91 Upper HG3 GLN 30 - HE21 GLN 30 3.59 6 0.16 0.57 + ++ * ++ # peak 2452 # SUP 3.62 Upper HE22 GLN 30 - QD2 LEU 31 3.64 10 0.31 0.48 + + *+ + + ++++ # peak 2477 # SUP 3.21 Upper QG2 ILE 56 - QD1 ILE 56 2.64 20 0.62 0.63 +++++++++++++++++*++ # peak 2492 # SUP 4.48 Upper HA LEU 40 - QD1 LEU 40 3.59 12 0.29 0.39 +++++ ++ ++* ++ # peak 2544 # SUP 4.46 QD1 LEU 40 - HA LYS+ 99 # SUP 0.82 Upper HG LEU 40 - QG2 VAL 70 3.29 7 0.16 0.53 + +++ *+ + # peak 2556 # SUP 5.22 Upper QG2 VAL 42 - HN VAL 43 3.69 14 0.34 0.59 *+ +++++++ ++ + ++ # peak 2585 # SUP 5.11 Upper HB2 TRP 49 - HD1 TRP 49 3.33 20 0.59 0.60 +++*++++++++++++++++ # peak 2622 # SUP 3.76 Upper QB ALA 47 - QB CYS 50 3.42 20 0.46 0.58 +++++++++++++*++++++ # peak 2627 # SUP 4.29 Upper QD1 ILE 56 - HN PHE 59 3.31 20 0.56 0.73 +++++++*++++++++++++ # peak 2693 # SUP 0.86 Upper HN ALA 57 - QB ALA 57 2.74 11 0.30 0.36 ++ + ++ +++*++ # peak 2703 # SUP 4.46 Upper QB ALA 84 - HA SER 85 3.13 20 0.54 0.59 +++++++++++*++++++++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 Upper HN ASP- 62 - HB2 LEU 63 4.03 8 0.30 0.52 +++ + * ++ + # peak 2771 # SUP 4.54 Upper QB ALA 61 - QB ALA 64 3.68 7 0.21 0.43 + + ++ + +* # peak 2787 # SUP 1.10 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.21 QB ALA 64 - HG LEU 73 # SUP 1.84 QB ALA 64 - HG LEU 67 # SUP 0.80 HG12 ILE 19 - QB ALA 64 # SUP 0.81 Upper QG1 VAL 70 - HZ PHE 72 3.64 6 0.21 0.53 + + +* + + # peak 2864 # SUP 2.03 QG1 VAL 70 - QD PHE 72 # SUP 2.24 Upper HA PHE 72 - HG LEU 73 3.32 11 0.31 0.53 + ++++ ++ + + * + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.51 20 0.51 0.66 ++++++++++++*+++++++ # peak 2878 # SUP 5.58 Upper HB3 LYS+ 74 - HN VAL 75 3.53 20 0.48 0.78 ++++++++++*+++++++++ # peak 2899 # SUP 4.40 Upper HN GLN 90 - HB2 GLN 90 3.79 8 0.23 0.33 +++ ++ + * + # peak 2912 # SUP 5.58 Upper QG2 ILE 89 - QG GLN 90 3.47 10 0.31 0.52 + + + ++* ++ + + # peak 2968 # SUP 5.48 Upper HB3 PHE 95 - QG2 VAL 107 3.76 18 0.49 0.78 +++* ++++++++ ++++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.53 11 0.30 0.74 + + +*+++++ + + # peak 3040 # SUP 1.34 HB3 PHE 95 - QD2 LEU 115 # SUP 0.98 Upper HB2 MET 96 - HN PHE 97 3.78 8 0.29 0.51 + +++ + * + + # peak 3049 # SUP 6.07 Upper QD1 ILE 89 - HB2 MET 96 3.74 7 0.25 0.45 *+ + ++ ++ # peak 3054 # SUP 1.50 Upper HA LEU 98 - HN ASP- 105 3.76 18 0.36 0.54 ++++++++*+++++++++ # peak 3077 # SUP 3.56 Upper HN LEU 98 - HG LEU 98 3.58 7 0.14 0.44 + +++* + + # peak 3086 # SUP 4.10 Upper HA LYS+ 102 - HB ILE 103 3.92 19 0.38 0.59 +++ ++++++*+++++++++ # peak 3132 # SUP 4.73 Upper QG2 VAL 107 - QD1 LEU 115 3.48 18 0.49 0.97 +++ ++*+++ +++++++++ # peak 3182 # SUP 1.08 Upper QG2 VAL 107 - HB3 LYS+ 111 2.99 7 0.26 0.65 + + + +* ++ # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.38 Upper QE PHE 95 - HB2 LEU 115 3.50 6 0.22 0.52 ++ + * + + # peak 3249 # SUP 1.50 QD PHE 55 - HB2 LEU 115 # SUP 0.72 Upper HN LEU 115 - HG LEU 115 3.66 8 0.30 0.88 + *+ +++ + + # peak 3254 # SUP 7.47 Upper QE PHE 59 - QD2 LEU 115 2.76 9 0.32 0.96 ++ + ++++ + * # peak 3259 # SUP 2.93 HN PHE 59 - QD2 LEU 115 # SUP 0.51 Upper QG1 VAL 107 - HA THR 118 3.32 20 0.63 0.94 +++++++++++++*++++++ # peak 3286 # SUP 1.77 HA THR 118 - HG13 ILE 119 # SUP 4.55 Upper HA THR 118 - HB THR 118 2.71 20 0.35 0.36 ++++++++++++++*+++++ # peak 3295 # SUP 3.00 Upper QD1 ILE 119 - HN HIS 122 3.36 19 0.60 0.85 ++++++++*+++++ +++++ # peak 3326 # SUP 1.27 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HN ILE 119 - QD1 ILE 119 3.51 13 0.29 0.39 ++ *+ + + ++ +++ ++ # peak 3327 # SUP 6.96 Upper HD1 TRP 27 - HA ASN 28 3.90 13 0.34 0.53 + + + ++++++ +*++ # peak 62 # SUP 3.23 HA THR 26 - HD1 TRP 27 # SUP 2.65 Upper QD PHE 60 - QB ALA 64 3.42 8 0.23 0.70 +++ +*+++ # peak 139 # SUP 1.45 Upper QD PHE 97 - QG1 VAL 107 3.50 8 0.28 0.44 + *+ + + + + + # peak 144 # SUP 0.99 QD PHE 97 - HG13 ILE 119 # SUP 0.24 Upper QD PHE 97 - HB2 LEU 104 3.63 6 0.25 0.68 * + + + + + # peak 145 # SUP 3.30 QD PHE 97 - QD1 ILE 119 # SUP 0.24 Upper QD PHE 59 - HN LEU 115 4.22 20 0.74 1.31 +++++++*++++++++++++ # 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 4.04 7 0.25 0.62 + + + ++ + * # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.77 Upper QE PHE 59 - QD1 LEU 115 4.02 6 0.20 0.96 + + + + * + # peak 166 # SUP 2.96 QE PHE 59 - QB ALA 64 # SUP 0.79 Upper QD PHE 72 - QD2 LEU 73 4.18 11 0.35 0.65 ++++ ++++*+ + # peak 187 # SUP 5.81 Angle PHI GLU- 29 284.00 304.00 16 6.62 10.61 + +++++ +++++*+++ + Angle PHI GLN 30 286.00 306.00 7 4.02 8.46 + +++ * + + Angle PSI THR 39 117.00 143.00 15 5.97 11.25 + +++ + +++ ++ *++++ Angle PHI LEU 40 256.00 292.00 13 5.58 10.78 +++ + +++ ++ *+ ++ Angle PSI PRO 52 313.00 329.00 14 5.46 8.07 ++++ +++ * +++ +++ Angle PHI CYS 53 288.00 308.00 12 5.24 7.52 + ++ + ++++ *+++ Angle PSI CYS 53 308.00 328.00 20 7.32 10.08 +++++++++++++++++++* Angle PHI ARG+ 54 282.00 302.00 9 5.00 9.94 +++ ++++ + * Angle PHI PHE 55 271.00 301.00 10 5.03 8.03 ++* + + +++ + + Angle PHI PHE 59 280.00 300.00 18 7.81 10.72 ++++++ +++++++*++++ Angle PSI VAL 70 114.00 134.00 15 6.89 11.92 +++++++ ++ ++*+ + + Angle PSI PHE 95 122.00 144.00 6 3.79 7.72 ++ *+ ++ Angle PSI ASP- 105 136.00 156.00 10 5.23 8.38 ++++ + + ++ * + Angle PHI VAL 108 242.00 276.00 6 3.37 10.97 ++ + + * + Angle PSI LYS+ 111 112.00 174.00 15 6.20 8.44 ++ + +++ ++++++* + + Angle PSI ASP- 113 312.00 332.00 10 4.88 9.83 +++ + + + ++ * + Angle PSI ALA 120 308.00 328.00 15 6.66 11.13 + ++ +*+++++ +++++ 96 violated distance constraints. 17 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.60 +/- 0.11 A (0.41..0.86 A) Average heavy atom RMSD to mean : 1.04 +/- 0.11 A (0.87..1.30 A)