Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 36.97 78 77.5 1.02 18 24.4 0.67 10 234.9 24.02 2 39.55 87 80.2 1.06 14 23.7 0.51 14 260.5 25.21 3 39.66 89 82.1 1.14 23 24.4 0.34 13 283.0 23.82 4 39.70 84 78.2 0.98 16 25.9 0.43 16 291.8 28.34 5 39.94 91 79.7 1.04 13 24.4 0.58 17 290.5 25.45 6 40.21 98 84.0 1.07 16 25.5 0.56 19 297.0 28.31 7 40.45 85 78.3 0.94 17 25.9 0.63 15 277.0 24.03 8 40.92 95 80.3 1.13 23 25.7 0.62 18 298.4 26.09 9 40.94 100 82.8 1.17 17 23.6 0.50 15 288.4 26.05 10 40.96 90 80.7 0.95 21 25.5 0.67 13 280.3 26.41 11 42.02 100 83.7 1.08 14 25.3 0.54 19 320.5 24.06 12 42.20 96 80.8 1.24 21 26.4 0.54 20 315.1 27.34 13 42.26 97 82.8 1.00 15 25.2 0.62 15 294.2 29.78 14 42.47 97 82.9 1.19 29 29.7 0.45 13 249.3 27.34 15 42.68 98 77.6 0.87 18 24.8 0.47 19 365.9 40.08 16 42.82 101 84.0 0.87 20 26.8 0.60 14 303.4 27.25 17 42.84 96 80.8 1.03 19 26.9 0.61 15 283.0 27.10 18 42.86 100 83.3 1.05 17 27.0 0.43 16 282.7 29.49 19 42.97 92 82.4 1.54 21 27.2 0.54 11 221.0 25.41 20 42.99 95 84.6 1.07 28 28.7 0.58 11 259.0 25.99 Ave 41.27 93 81.3 1.07 19 25.8 0.54 15 284.8 27.08 +/- 1.57 6 2.2 0.14 4 1.5 0.08 3 30.7 3.44 Min 36.97 78 77.5 0.87 13 23.6 0.34 10 221.0 23.82 Max 42.99 101 84.6 1.54 29 29.7 0.67 20 365.9 40.08 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 HA TRP 87 - HN ILE 89 4.06 20 0.46 0.56 ++++*+++++++++++++++ # peak 494 # SUP 0.80 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.20 12 0.31 0.36 + +++ +++ *++++ # peak 535 # SUP 6.75 Upper HN LYS+ 111 - HN LYS+ 112 3.86 7 0.25 0.45 + + +* ++ + # peak 556 # SUP 5.47 Upper HN LYS+ 121 - QD1 LEU 123 3.94 16 0.34 0.44 +++ *+ +++++++++ ++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.93 19 0.48 0.59 +*+++++++++++ ++++++ # peak 617 # SUP 5.36 HG2 GLN 116 - HN SER 117 # SUP 5.72 Upper HN LEU 115 - HB2 GLN 116 4.05 20 0.61 0.70 +++++++++++*++++++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.73 20 0.54 0.68 +++++++++*++++++++++ # peak 635 # SUP 6.26 Upper HB VAL 41 - HN LEU 98 3.82 15 0.40 0.60 + ++ ++ ++++ ++*+++ # peak 708 # SUP 2.16 HN LEU 98 - HG12 ILE 103 # SUP 2.22 HN LEU 98 - HB3 ASP- 105 # SUP 1.08 Upper HB3 MET 96 - HN PHE 97 4.11 19 0.42 0.50 +++++++++++++++*++ + # peak 717 # SUP 6.07 Upper QG1 VAL 43 - HN MET 96 4.42 8 0.28 0.53 + * + + ++ + + # peak 724 # SUP 2.96 Upper HB2 GLN 90 - HN ALA 91 4.09 12 0.31 0.61 +* + ++++ + ++++ # peak 743 # SUP 4.96 Upper QD2 LEU 73 - HN LYS+ 74 3.60 10 0.34 0.80 + ++ +*++ + + + # peak 837 # SUP 5.76 Upper HG LEU 63 - HN ALA 64 4.39 11 0.35 0.78 + +++ +++ + + +* # peak 896 # SUP 6.73 Upper HN LEU 63 - HG LEU 63 3.12 8 0.27 0.94 + + + + +++ * # peak 906 # SUP 7.61 Upper QG1 ILE 56 - HN PHE 59 4.15 15 0.41 0.63 ++ ++ ++ +++ +++*+ + # peak 926 # SUP 5.17 Upper HN ILE 56 - QG1 ILE 56 3.76 14 0.32 0.39 *+ ++ +++ +++++++ # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.52 18 0.61 0.88 + +*+++++++++++++++ # peak 973 # SUP 0.75 Upper HN ASP- 44 - HB2 LYS+ 74 4.44 8 0.27 0.70 * + +++ + + + # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.38 Upper QD1 LEU 40 - HN VAL 42 4.30 7 0.18 0.51 ++ + +* + + # peak 1021 # SUP 0.96 Upper HG LEU 40 - HN VAL 41 3.48 10 0.34 0.78 + ++++ + + +* + # peak 1027 # SUP 4.02 Upper HN LEU 40 - QD2 LEU 40 4.03 6 0.16 0.41 + + * + + + # peak 1040 # SUP 4.85 HN LEU 40 - QD2 LEU 71 # SUP 0.71 Upper HB2 ASN 28 - HD22 ASN 28 3.75 17 0.33 0.39 *+ ++++++++++ +++++ # peak 1065 # SUP 4.31 Upper HN GLN 30 - HG LEU 31 4.02 11 0.35 0.84 ++ + + + *++++ + # peak 1080 # SUP 5.65 HN GLN 30 - QD2 LEU 73 # SUP 0.75 Upper HN GLU- 29 - HB2 GLU- 29 3.06 16 0.39 0.46 + + *++++++++++ ++ + # peak 1084 # SUP 5.58 Upper HN ASN 28 - HG3 GLU- 29 4.40 11 0.35 0.68 *++ ++ + +++ ++ # peak 1127 # SUP 4.03 HB2 GLU- 25 - HN ASN 28 # SUP 1.00 Upper HN TRP 27 - QG2 VAL 75 4.26 10 0.28 0.43 +++ *+ + + ++ + # peak 1137 # SUP 0.91 Upper HN CYS 21 - QD2 LEU 73 4.22 20 0.61 1.00 ++++++++++++*+++++++ # peak 1169 # SUP 1.69 QD1 ILE 19 - HN CYS 21 # SUP 0.84 Upper HN ILE 119 - QB ALA 120 3.74 8 0.26 0.43 ++ + + + ++ * # peak 1183 # SUP 3.78 HB3 LEU 115 - HN ILE 119 # SUP 0.80 HG LEU 115 - HN ILE 119 # SUP 0.88 Upper HN GLN 17 - HN VAL 18 4.05 20 0.38 0.41 ++++++++++++++*+++++ # peak 1195 # SUP 5.63 Upper QD1 LEU 73 - HN LYS+ 74 4.35 10 0.26 0.48 +++ + +++ + +* # peak 1242 # SUP 5.39 Upper HA PHE 59 - HN PHE 60 2.92 20 0.57 0.63 +++++++++++++++++*++ # peak 1282 # SUP 3.98 HA ILE 56 - HN PHE 60 # SUP 1.77 Upper HG3 LYS+ 33 - HN ALA 34 3.11 15 0.42 0.72 ++++++ + * ++++++ + # peak 1294 # SUP 5.67 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HA THR 23 - HN LEU 80 3.82 9 0.33 0.65 + ++ + +*++ + # peak 1304 # SUP 1.37 HA ASP- 78 - HN LEU 80 # SUP 2.65 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.64 15 0.32 0.44 +++++*++ + +++++ + # peak 94 # SUP 4.13 Upper HA VAL 24 - QG1 VAL 24 2.82 6 0.12 0.40 + +* ++ + # peak 137 # SUP 3.36 Upper HB2 GLU- 25 - HG3 GLU- 25 2.46 16 0.29 0.37 ++++ ++++++ ++*+++ # peak 161 # SUP 3.92 Upper HA THR 26 - HB THR 26 2.40 20 0.57 0.63 ++++++++*+++++++++++ # peak 168 # SUP 3.16 Upper HA LEU 31 - HG LEU 31 3.23 10 0.23 0.47 + *+ + + +++ ++ # peak 227 # SUP 5.84 Upper HA LYS+ 38 - HG3 LYS+ 38 3.18 12 0.22 0.39 + + + +++++ ++* + # peak 351 # SUP 6.74 Upper HA LYS+ 38 - QD LYS+ 38 3.53 7 0.19 0.43 + +* +++ + # peak 352 # SUP 5.99 Upper HA LEU 73 - QD2 LEU 73 2.81 9 0.29 0.68 ++ +*++ + + + # peak 831 # SUP 5.89 Upper HA LYS+ 74 - HG3 LYS+ 74 2.92 20 0.54 0.69 ++++++*+++++++++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - QE LYS+ 74 2.69 8 0.22 0.56 + * + + ++++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.73 10 0.28 0.33 + + + + *++++ + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 10 0.29 0.77 + * + + +++++ + # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.59 20 0.42 0.47 +++++++*++++++++++++ # peak 1201 # SUP 3.25 Upper HA LYS+ 106 - HG2 LYS+ 106 3.75 10 0.19 0.37 + + *+++ ++ + + # peak 1309 # SUP 5.05 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.57 9 0.30 0.31 +++ *+++ ++ # peak 1401 # SUP 5.40 Upper HA LEU 115 - QD1 LEU 115 3.69 13 0.25 0.39 + ++ ++ ++ +*+++ + # peak 1460 # SUP 6.27 HA GLU- 114 - QD1 LEU 115 # SUP 4.33 Upper HA LEU 115 - QD2 LEU 115 2.91 7 0.21 0.64 ++ + + + +* # peak 1477 # SUP 7.52 Upper HB2 GLN 116 - HG2 GLN 116 2.45 7 0.30 0.57 ++++ ++ * # peak 1489 # SUP 5.75 Upper HA ILE 119 - QD1 ILE 119 3.13 15 0.48 0.64 ++ + +++++++++ *++ # peak 1502 # SUP 5.91 Upper QG2 ILE 119 - HG12 ILE 119 2.86 14 0.32 0.38 ++ + +++*+++++ ++ # peak 1517 # SUP 6.28 Upper HA LEU 123 - HG LEU 123 3.35 12 0.27 0.85 + ++ + + +++++*+ # peak 1579 # SUP 5.34 Upper HA LEU 123 - QD1 LEU 123 2.72 9 0.34 0.84 ++ + + + * + ++ # peak 1580 # SUP 5.97 Upper HA LEU 123 - QD2 LEU 123 2.72 9 0.26 0.50 ++ + + + + + *+ # peak 1581 # SUP 4.76 Upper HB3 LEU 123 - QD1 LEU 123 2.60 20 0.46 0.58 ++++++++++++++++*+++ # peak 1602 # SUP 5.85 Upper HB VAL 42 - QD PHE 60 3.78 11 0.25 0.48 + ++ ++ *+++++ # peak 2271 # SUP 2.00 QD PHE 55 - HB2 LYS+ 112 # SUP 0.99 Upper HA ASN 28 - HG LEU 31 3.60 6 0.21 0.82 + + * + + + # peak 2292 # SUP 3.00 Upper HB3 CYS 21 - QD1 LEU 73 3.71 7 0.18 0.45 + * + +++ + # peak 2360 # SUP 1.46 Upper HA VAL 83 - HD1 TRP 87 3.61 13 0.38 0.61 ++++ ++ + ++ + +*+ # peak 2385 # SUP 4.21 Upper HA SER 82 - HN ALA 84 3.72 20 0.50 0.56 +++++++++++*++++++++ # peak 2405 # SUP 4.21 HA GLU- 25 - HD21 ASN 28 # SUP 1.37 Upper HB3 TRP 27 - HN ASN 28 3.58 20 0.41 0.48 +++++++++++++++++++* # peak 2431 # SUP 6.06 Upper HA GLU- 29 - HN GLN 30 3.01 20 0.55 0.59 +++++++++*++++++++++ # peak 2441 # SUP 5.97 Upper HB3 GLN 30 - QD2 LEU 73 3.47 7 0.23 1.08 ++ ++ * + + # peak 2454 # SUP 1.44 HB3 GLN 30 - HG LEU 31 # SUP 5.85 Upper HA LEU 31 - QD1 LEU 73 3.62 17 0.43 0.70 ++ ++++++ ++++++*++ # peak 2471 # SUP 1.22 Upper HE22 GLN 30 - QD2 LEU 31 3.62 14 0.40 0.92 +++ ++ + +*++++ ++ # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - HA ALA 110 3.18 12 0.38 0.62 * +++++ + ++ + ++ # peak 2494 # SUP 0.74 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper QB ALA 91 - HN MET 92 3.08 8 0.18 0.48 + + + + * +++ # peak 2542 # SUP 3.55 Upper QG2 VAL 42 - HN VAL 43 3.67 8 0.25 0.58 ++ ++ * +++ # peak 2585 # SUP 5.13 Upper QG1 VAL 42 - QD PHE 60 2.88 7 0.21 0.51 ++ + ++ * + # peak 2587 # SUP 2.00 QG1 VAL 42 - QE PHE 59 # SUP 0.45 Upper HH2 TRP 27 - QG1 VAL 43 2.82 12 0.33 0.43 +++++++ * + +++ # peak 2594 # SUP 1.49 HZ3 TRP 27 - QG1 VAL 43 # SUP 2.96 Upper HB2 PHE 45 - QG2 ILE 89 3.52 16 0.45 0.68 ++ + ++++++ + +++*++ # peak 2607 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.32 20 0.53 0.61 +++++++++++*++++++++ # peak 2622 # SUP 3.68 Upper QD1 ILE 56 - HN PHE 59 3.29 20 0.89 1.17 ++++++++*+++++++++++ # peak 2693 # SUP 0.88 Upper QB ALA 57 - HD3 PRO 58 3.03 10 0.27 0.50 + + ++ + ++ *++ # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 LEU 63 4.01 15 0.36 0.64 +++++ *+ ++++++ + + # peak 2771 # SUP 4.55 Upper HA PHE 72 - HG LEU 73 3.31 11 0.34 0.69 *+++ + + ++ + ++ # peak 2877 # SUP 2.51 Upper HA GLU- 79 - HN LEU 80 3.12 11 0.33 0.53 +++++ + +* + + + # peak 2914 # SUP 5.42 Upper HA TRP 87 - HE3 TRP 87 2.95 8 0.28 0.39 + + +*++ + + # peak 2949 # SUP 3.46 Upper HD1 TRP 87 - QG2 ILE 89 3.42 20 0.64 0.79 ++++++++++++++++++*+ # peak 2965 # SUP 0.75 Upper QG2 ILE 89 - QG GLN 90 3.45 12 0.46 0.82 *+ + ++++ + ++++ # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper HB3 PHE 95 - QG2 VAL 107 3.74 18 0.70 0.93 ++++++++++ + *++++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.52 6 0.25 0.56 + + + *+ + # peak 3040 # SUP 0.91 Upper HB2 MET 96 - HN PHE 97 3.76 10 0.33 0.61 + + + ++++ +*+ # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.75 20 0.57 0.72 ++*+++++++++++++++++ # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 3.80 9 0.30 0.62 + ++ + * +++ + # peak 3083 # SUP 1.20 Upper HA SER 37 - HA LYS+ 38 3.44 20 0.87 1.31 ++++++++++++++++++*+ # peak 3097 # SUP 5.51 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.52 Upper HN LEU 104 - QD1 LEU 104 3.74 18 0.37 0.53 ++*++++++++ ++++++ + # peak 3140 # SUP 6.85 HN PHE 72 - QD1 LEU 73 # SUP 4.24 Upper QG2 VAL 107 - QB GLU- 114 2.82 6 0.24 0.64 ++ + +*+ # peak 3180 # SUP 1.74 QG2 VAL 107 - HB2 LYS+ 111 # SUP 0.61 Upper QG2 VAL 107 - QD1 LEU 115 3.46 18 0.51 0.74 +++*++++++++++++++ # peak 3182 # SUP 1.22 Upper QD PHE 59 - QG1 VAL 107 3.02 19 0.60 0.94 + +++++++++++++++++* # peak 3188 # SUP 0.64 Upper QE PHE 95 - HB2 LEU 115 3.49 18 0.52 0.79 ++++++++++++++*++ + # peak 3249 # SUP 1.50 QD PHE 55 - HB2 LEU 115 # SUP 2.06 Upper HN LEU 115 - HG LEU 115 3.64 7 0.27 0.81 *+ + + + ++ # peak 3254 # SUP 7.52 Upper QE PHE 59 - QD2 LEU 115 2.75 7 0.37 1.54 ++ + + + +* # peak 3259 # SUP 2.95 HN PHE 59 - QD2 LEU 115 # SUP 0.51 Upper QG1 VAL 107 - HA THR 118 3.31 20 0.73 1.05 ++++++++++++++++++*+ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.68 Upper HA THR 118 - HB THR 118 2.70 12 0.29 0.31 * + + ++++++ +++ # peak 3295 # SUP 3.33 HB THR 118 - HA ILE 119 # SUP 4.97 Upper QD PHE 59 - QG2 THR 118 3.30 20 0.56 0.74 +++*++++++++++++++++ # peak 3302 # SUP 3.55 Upper HB2 TRP 27 - HD1 TRP 27 3.40 15 0.33 0.41 ++++++ + + +*+++++ # peak 64 # SUP 3.66 Upper QG2 VAL 24 - HD1 TRP 27 3.76 20 0.61 0.82 ++++++++++++*+++++++ # peak 66 # SUP 2.30 QG1 VAL 24 - HD1 TRP 27 # SUP 0.66 Upper QD PHE 45 - HB2 MET 96 4.45 9 0.30 0.48 + + +++ ++* + # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.00 Upper HH2 TRP 49 - HG2 PRO 52 4.20 12 0.37 0.78 * +++ +++ + ++++ # peak 120 # SUP 0.73 HH2 TRP 49 - HG2 MET 92 # SUP 0.02 Upper HH2 TRP 49 - HB3 PRO 52 3.99 10 0.23 0.50 + + ++++ + *++ # peak 121 # SUP 1.75 HH2 TRP 49 - HB3 GLN 90 # SUP 0.75 Upper QD PHE 55 - QD2 LEU 115 3.89 7 0.24 0.47 + ++ + *++ # peak 125 # SUP 1.71 Upper QE PHE 95 - HB VAL 107 4.31 8 0.24 0.57 + * ++ + + ++ # peak 128 # SUP 2.86 HB3 PHE 45 - QE PHE 95 # SUP 0.24 Upper QD PHE 60 - QB ALA 64 3.44 6 0.28 0.53 + ++ + * + # peak 139 # SUP 1.29 Upper QD PHE 97 - QG1 VAL 107 3.52 7 0.21 0.42 * ++ + + + + # peak 144 # SUP 0.99 Upper QD PHE 59 - HN LEU 115 4.25 18 0.67 1.03 +++++ ++++++++++*+ + # peak 148 # SUP 2.24 Upper QE PHE 59 - QD1 LEU 115 4.05 10 0.26 0.68 + + ++ ++* ++ + # peak 166 # SUP 2.96 QE PHE 59 - QB ALA 64 # SUP 0.78 Upper QD1 LEU 67 - QD PHE 72 4.19 6 0.28 0.58 + * + + + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.21 10 0.34 0.69 + ++ + + ++ + *+ # peak 187 # SUP 5.21 Upper HA TRP 87 - HD1 TRP 87 4.16 20 0.43 0.47 +++++++++++*++++++++ # peak 222 # SUP 4.27 Angle PSI ALA 20 113.00 151.00 20 9.93 14.50 ++++++++++++*+++++++ Angle PSI TRP 27 306.00 326.00 6 4.27 9.74 *+ ++ + + Angle PHI GLN 30 286.00 306.00 8 5.24 10.35 + + +*++ + + Angle PHI GLN 32 283.00 303.00 12 5.85 10.32 + +++* ++++ +++ Angle PSI LEU 40 95.00 135.00 9 4.61 9.32 + + + + + + + * + Angle PSI TRP 49 352.00 24.00 10 4.61 10.46 + + + +*++ +++ Angle PSI CYS 53 306.00 326.00 9 5.58 16.31 ++ ++ ++*+ + Angle PSI SER 85 313.00 333.00 13 5.44 8.66 +++ + ++++ + +* ++ Angle PHI ILE 89 251.00 289.00 6 3.38 6.18 ++ +++ * Angle PHI ALA 91 215.00 281.00 8 7.06 18.16 + * + + + +++ Angle PSI ALA 91 131.00 161.00 20 24.20 29.78 ++++++++++++*+++++++ Angle PHI MET 92 230.00 272.00 20 22.84 27.34 +++++++++++*++++++++ Angle PSI MET 92 101.00 153.00 12 12.85 27.34 ++ + ++++ + *+++ Angle PSI MET 96 126.00 168.00 7 3.73 6.85 ++ + +* + + Angle PSI PHE 97 121.00 145.00 6 4.32 7.89 + + + * ++ Angle PSI LYS+ 102 133.00 157.00 12 5.25 8.30 +* + +++ +++ + + + Angle PHI LYS+ 106 209.00 251.00 18 7.15 11.59 +++++++++++*+++++ + Angle PSI ALA 120 308.00 328.00 9 4.48 8.33 + +++ + +* ++ 112 violated distance constraints. 18 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.95 +/- 0.18 A (0.60..1.28 A) Average heavy atom RMSD to mean : 1.30 +/- 0.17 A (0.97..1.64 A)