Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.27 55 15.4 0.46 2 7.6 0.22 0 102.2 4.83 2 4.39 60 16.6 0.47 0 7.0 0.17 1 81.8 7.96 3 4.99 60 16.7 0.59 2 7.4 0.24 1 98.6 6.25 4 5.09 68 17.1 0.69 3 9.2 0.24 2 102.9 6.91 5 5.30 62 17.1 0.54 5 8.6 0.25 3 118.7 6.96 6 5.32 58 17.1 0.51 2 8.7 0.24 1 97.2 8.84 7 5.34 63 17.4 0.63 2 8.8 0.23 2 121.4 5.75 8 5.45 59 17.4 0.55 3 8.4 0.24 4 99.0 7.43 9 5.52 65 17.6 0.51 4 8.1 0.26 0 77.1 4.59 10 5.53 68 17.6 0.60 2 8.5 0.21 2 123.3 8.02 11 5.56 59 16.9 0.63 2 10.1 0.28 3 125.9 6.35 12 5.59 59 17.4 0.50 3 9.2 0.33 1 102.6 9.82 13 5.74 65 18.1 0.58 2 8.0 0.27 2 110.3 9.14 14 5.76 68 18.5 0.51 2 8.1 0.27 2 101.6 9.05 15 5.79 71 18.4 0.56 3 9.6 0.22 4 109.3 6.92 16 5.80 74 19.8 0.60 3 8.0 0.22 3 99.5 8.26 17 5.84 67 19.0 0.63 0 9.0 0.16 3 113.2 6.56 18 5.88 72 18.9 0.46 3 8.7 0.28 2 116.1 9.80 19 5.94 58 17.5 0.68 4 10.1 0.29 1 110.0 5.60 20 6.10 66 18.5 0.60 3 8.6 0.32 3 114.9 5.29 Ave 5.46 64 17.6 0.57 3 8.6 0.25 2 106.3 7.22 +/- 0.47 5 1.0 0.07 1 0.8 0.04 1 12.4 1.56 Min 4.27 55 15.4 0.46 0 7.0 0.16 0 77.1 4.59 Max 6.10 74 19.8 0.69 5 10.1 0.33 4 125.9 9.82 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 - HD21 ASN 28 4.53 20 0.20 0.49 ++++++++*+++++++++++ # peak 318 # SUP 1.27 Upper HN PHE 45 - HA PHE 95 4.76 6 0.05 0.13 + ++ ++* # peak 373 # SUP 1.89 Upper QD PHE 60 - HN ALA 61 4.25 7 0.07 0.23 + + + ++ + * # peak 409 # SUP 4.77 Upper HA TRP 87 - HN ILE 89 4.49 16 0.21 0.37 +++ + + +++++++++*+ # peak 494 # SUP 0.84 Upper HN LYS+ 111 - HN LYS+ 112 4.27 6 0.07 0.26 + + + *+ + # peak 556 # SUP 5.33 Upper HN LEU 123 - HG LEU 123 3.69 7 0.09 0.25 ++* + + ++ # peak 596 # SUP 5.82 Upper HN LYS+ 121 - QD1 LEU 123 4.35 10 0.15 0.28 ++++ + + * + ++ # peak 612 # SUP 2.20 Upper HN LEU 115 - HB2 GLN 116 4.47 10 0.09 0.27 +++ + ++ + * ++ # peak 628 # SUP 5.23 Upper HB3 GLN 90 - HN ALA 91 4.03 10 0.16 0.40 ++ + + ++* +++ # peak 744 # SUP 4.95 Upper HN TRP 87 - QB ALA 88 4.69 11 0.17 0.34 ++ + + + +* +++ + # peak 773 # SUP 2.18 Upper HN VAL 83 - HB VAL 83 3.36 7 0.07 0.20 ++ ++* + + # peak 790 # SUP 4.81 Upper QD2 LEU 73 - HN LYS+ 74 3.97 11 0.25 0.58 ++ + +++ +*+ ++ # peak 837 # SUP 5.93 Upper HN LEU 67 - QD1 LEU 67 4.19 7 0.07 0.26 ++ * ++ + + # peak 878 # SUP 4.24 Upper HG LEU 63 - HN ALA 64 4.85 10 0.10 0.26 + ++ *+ +++++ # peak 896 # SUP 6.81 Upper QD2 LEU 63 - HN ALA 64 4.39 7 0.08 0.26 + ++ ++ + * # peak 898 # SUP 5.88 Upper HN LEU 63 - HG LEU 63 3.45 6 0.07 0.32 + * ++ ++ # peak 906 # SUP 7.60 Upper HN LEU 63 - QD1 LEU 63 3.75 8 0.09 0.27 ++ + *+ ++ + # peak 908 # SUP 6.52 Upper HB ILE 56 - HN ALA 57 4.43 7 0.07 0.21 *+ + + + + + # peak 929 # SUP 4.79 Upper HN ILE 56 - QB ALA 110 4.53 7 0.07 0.19 + + *++ ++ # peak 938 # SUP 0.65 Upper HN LEU 31 - HG LEU 31 3.36 13 0.12 0.26 +++ +++ +++ + *++ # peak 992 # SUP 6.42 Upper HG LEU 40 - HN VAL 41 3.84 10 0.11 0.39 + + ++ +++ +*+ # peak 1027 # SUP 3.97 Upper HB3 GLN 30 - HN GLN 32 4.64 20 0.26 0.33 ++++*+++++++++++++++ # peak 1092 # SUP 2.18 Upper HN TRP 27 - QD1 LEU 73 4.25 6 0.05 0.16 +++ * ++ # peak 1136 # SUP 3.53 Upper HN TRP 27 - QG2 VAL 75 4.71 11 0.13 0.26 + + +++ + ++ +*+ # peak 1137 # SUP 0.51 Upper HN ILE 119 - QB ALA 120 4.13 13 0.10 0.18 ++ ++ + ++ +++* ++ # peak 1183 # SUP 3.69 Upper HN ASP- 44 - QD PHE 60 4.73 13 0.13 0.29 ++*+++++ + +++ + # peak 1209 # SUP 0.75 Upper HG3 LYS+ 33 - HN ALA 34 3.44 9 0.12 0.33 +++ *+ + ++ + # peak 1294 # SUP 0.02 Upper HA GLU- 29 - HB2 GLU- 29 2.89 9 0.10 0.13 * ++ ++ ++ ++ # peak 193 # SUP 4.95 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 10 0.07 0.14 +*+++ + ++ ++ # peak 291 # SUP 4.26 Upper HA VAL 83 - QG1 VAL 83 3.09 6 0.04 0.13 + + + + + * # peak 985 # SUP 4.23 Upper HB2 GLU- 100 - HG2 GLU- 100 2.88 18 0.13 0.18 ++++*+ ++ ++++++++++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.60 8 0.08 0.16 + * + ++++ + # peak 1205 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.10 6 0.04 0.11 + + * + + + # peak 1349 # SUP 3.30 Upper HB2 GLN 116 - HG2 GLN 116 2.73 8 0.06 0.17 +++ + ++ *+ # peak 1489 # SUP 5.81 Upper HA ILE 119 - QD1 ILE 119 3.48 19 0.14 0.20 +++++++++++++*+++++ # peak 1502 # SUP 5.70 Upper HA PHE 45 - HB VAL 75 3.88 7 0.09 0.29 + * + + +++ # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.44 7 0.07 0.25 * + + + +++ # peak 2234 # SUP 4.37 Upper QG1 VAL 75 - HN ASP- 76 3.61 7 0.17 0.56 + + + + ++* # peak 2238 # SUP 4.64 Upper HA ASN 28 - HG LEU 31 4.00 13 0.24 0.43 +++ +++ ++* + +++ # peak 2292 # SUP 2.55 Upper HA VAL 24 - HB3 TRP 27 3.71 8 0.08 0.15 + + ++ +* ++ # peak 2388 # SUP 3.00 Upper HB3 TRP 27 - HN ASN 28 3.97 20 0.24 0.31 +++++++++++*++++++++ # peak 2431 # SUP 6.07 Upper HA GLU- 29 - HN GLN 30 3.35 20 0.25 0.26 +++++++++*++++++++++ # peak 2441 # SUP 5.62 Upper HG3 GLN 30 - HE21 GLN 30 3.98 14 0.11 0.18 ++++++ *++++ ++ + # peak 2452 # SUP 3.46 Upper HA LEU 31 - QD1 LEU 73 4.02 10 0.10 0.19 + ++ ++ * + +++ # peak 2471 # SUP 1.22 Upper HE22 GLN 30 - QD2 LEU 31 4.03 8 0.11 0.38 + + +++ * ++ # peak 2477 # SUP 3.18 Upper HB2 LYS+ 38 - HN THR 39 3.56 16 0.16 0.30 +++ +++++*+++++++ # peak 2530 # SUP 5.14 Upper QG1 VAL 42 - QD PHE 60 3.20 15 0.18 0.34 + ++ *+ ++++++ + +++ # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.69 18 0.17 0.24 + +++*++++++++++ +++ # peak 2622 # SUP 4.39 Upper QB ALA 84 - HA SER 85 3.47 20 0.23 0.30 ++++++++++++*+++++++ # peak 2747 # SUP 2.32 Upper HG LEU 40 - QG2 VAL 70 3.43 8 0.10 0.34 + ++ ++ *++ # peak 2860 # SUP 3.99 Upper QG1 VAL 70 - HZ PHE 72 4.03 13 0.16 0.38 + + ++ +*+ + ++ +++ # peak 2864 # SUP 2.89 Upper HB2 GLU- 79 - HN LEU 80 3.60 6 0.08 0.33 * + + + + + # peak 2910 # SUP 5.12 Upper HA GLU- 79 - HN LEU 80 3.46 20 0.17 0.18 ++++++++++++*+++++++ # peak 2914 # SUP 5.23 Upper QD2 LEU 80 - HN LYS+ 81 3.76 17 0.17 0.37 +++++ +++ +++++++*+ # peak 2917 # SUP 4.99 Upper HB VAL 83 - HN ALA 84 3.48 13 0.15 0.33 +++ + +++++ ++ *+ # peak 2929 # SUP 5.29 Upper QG2 VAL 83 - QB ALA 84 4.09 6 0.08 0.41 + * + + + + # peak 2936 # SUP 3.56 Upper HA ILE 89 - HN ALA 91 4.16 10 0.10 0.21 ++ + ++ +++ *+ # peak 2960 # SUP 2.49 Upper HD3 PRO 93 - QB ALA 110 3.98 7 0.06 0.25 + + ++* + + # peak 3021 # SUP 0.75 Upper HN PHE 45 - HB THR 94 4.46 13 0.15 0.26 +++ + + +++++*++ # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.91 13 0.12 0.31 + ++++ *++++ + + + # peak 3040 # SUP 0.75 Upper HA LEU 98 - HN ASP- 105 4.16 15 0.16 0.39 +++ +* + ++++++ +++ # peak 3077 # SUP 3.50 Upper HA GLU- 100 - HN GLY 101 3.49 11 0.09 0.15 +* ++ +++ + + ++ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.34 13 0.12 0.24 +++*+++ ++ +++ + # peak 3132 # SUP 4.68 Upper QE PHE 95 - QD1 LEU 115 3.30 17 0.16 0.45 ++ ++++++++ +*+++++ # peak 3256 # SUP 1.50 Upper HN ILE 119 - QD1 ILE 119 3.88 12 0.10 0.18 ++++ * ++ +++++ # peak 3327 # SUP 6.90 Upper HN LEU 73 - HG LEU 73 3.86 11 0.22 0.51 ++ + *++ +++ ++ # peak 3367 # SUP 4.43 Upper HA TRP 27 - HE3 TRP 27 3.88 10 0.12 0.25 +*+++++ +++ # peak 51 # SUP 3.02 Upper HD1 TRP 27 - QD1 LEU 73 3.71 20 0.43 0.51 +++++++*++++++++++++ # peak 67 # SUP 4.04 Upper HZ2 TRP 27 - HD21 ASN 28 4.40 20 0.31 0.50 ++++++++*+++++++++++ # peak 79 # SUP 2.55 Upper QD PHE 45 - HB2 MET 96 4.75 8 0.09 0.19 + + + +* + ++ # peak 96 # SUP 2.00 Upper QE PHE 95 - QD2 LEU 115 4.08 8 0.11 0.50 +++ + ++ * + # peak 131 # SUP 1.50 Upper QD1 ILE 56 - QD PHE 60 3.74 13 0.17 0.41 + + + +++*++ + + ++ # peak 138 # SUP 0.75 Upper QD PHE 60 - QB ALA 64 3.68 6 0.06 0.16 + *+ + + + # peak 139 # SUP 0.95 Upper QD PHE 59 - HN LEU 115 4.54 20 0.53 0.69 +++*++++++++++++++++ # peak 148 # SUP 2.21 Upper QD PHE 59 - HA ILE 119 4.34 11 0.16 0.38 ++ + ++++ *+++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.47 7 0.09 0.22 ++ +* + + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.50 19 0.25 0.39 +++++ +++++++*++++++ # peak 187 # SUP 4.76 Angle PSI LEU 67 82.00 150.00 7 3.77 8.02 + + * ++ ++ Angle PSI MET 92 101.00 153.00 12 5.56 9.82 ++ + + +*++++++ 77 violated distance constraints. 2 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.28 +/- 0.27 A (0.91..1.81 A) Average heavy atom RMSD to mean : 1.64 +/- 0.24 A (1.29..2.17 A)