Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.31 45 0.0811 1.40 16 21.1 0.47 34 6.4378 52.15 2 22.51 39 0.0885 1.39 22 24.9 0.49 30 5.8183 50.39 3 22.58 43 0.0705 1.29 17 22.3 0.54 34 6.6292 48.80 4 22.90 43 0.0688 0.57 16 27.2 0.33 34 6.6294 42.07 5 23.41 37 0.0894 1.31 21 22.1 0.54 30 6.1393 47.95 6 24.29 46 0.0796 0.87 24 27.0 0.32 27 6.4936 37.50 7 25.27 40 0.0688 0.81 18 27.6 0.74 30 6.8281 51.18 8 25.64 41 0.0689 1.12 28 28.7 0.54 39 6.7611 43.61 9 25.67 62 0.0843 1.01 26 28.1 0.41 35 6.4005 33.90 10 26.01 41 0.0650 0.75 19 25.3 0.77 33 7.1503 52.76 11 26.24 44 0.0898 1.67 15 21.1 0.51 33 6.9733 51.55 12 26.98 37 0.0968 1.32 22 23.6 0.50 31 6.6883 51.66 13 27.03 53 0.0977 1.40 25 27.7 0.49 37 6.4887 50.83 14 27.44 41 0.0826 0.97 24 28.0 0.62 34 6.7099 52.77 15 28.14 48 0.0937 1.27 30 30.5 0.53 44 6.5203 49.52 16 28.22 40 0.0951 1.38 28 29.7 0.47 37 6.7112 34.60 17 28.57 51 0.0935 1.20 25 28.5 0.57 46 6.9333 53.96 18 29.15 44 0.0922 1.32 24 28.5 0.47 45 7.2472 52.60 19 29.72 51 0.1130 1.41 20 26.6 0.49 34 6.5321 48.96 20 29.80 49 0.0753 0.76 23 27.3 0.50 38 7.8696 51.12 Ave 26.09 45 0.0847 1.16 22 26.3 0.52 35 6.6981 47.89 +/- 2.41 6 0.0122 0.28 4 2.8 0.11 5 0.4140 6.02 Min 22.31 37 0.0650 0.57 15 21.1 0.32 27 5.8183 33.90 Max 29.80 62 0.1130 1.67 30 30.5 0.77 46 7.8696 53.96 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ASN 19 - HD3 ARG 97 4.92 19 0.30 0.78 ++++++++++++*+++++ + peak 211 Upper H ASN 19 - HB3 MET 117 5.50 13 0.19 0.45 *+++ ++ ++++ ++ + peak 217 Upper HD21 ASN 19 - HB3 TYR 116 4.24 8 0.10 0.53 +++ ++ + +* peak 1695 Upper H VAL 20 - HB2 PHE 21 4.67 6 0.06 0.22 + + ++ * + peak 804 Upper HB2 ASP 30 - QG1 VAL 31 4.60 12 0.13 0.28 + +*+ +++ + + + ++ peak 156 Upper HB VAL 31 - QG1 VAL 34 4.38 6 0.06 0.19 + + + + +* peak 203 Upper QG2 ILE 32 - HA ASP 123 5.38 9 0.10 0.42 + + + + *++++ peak 1441 Upper HB3 ASN 33 - H ASP 123 4.58 6 0.09 0.52 + + + + *+ peak 714 Upper HB3 ASN 33 - H ASP 125 3.98 8 0.11 0.51 ++ + +* + + + peak 1091 Upper HA VAL 34 - H ASP 123 5.50 18 0.30 0.74 ++++++ + ++++++*++++ peak 2156 Upper HB3 ASP 37 - H THR 39 5.03 6 0.14 0.70 + + + * + + peak 563 Upper HB3 PRO 40 - H VAL 79 4.17 6 0.06 0.36 ++ ++ * + peak 1481 Upper H ILE 42 - HG13 ILE 42 4.17 16 0.13 0.27 ++++ +++ +++++* + ++ peak 55 Upper HA ILE 42 - H VAL 79 4.97 7 0.10 0.41 +++ +++* peak 1491 Upper H LEU 47 - QG2 VAL 71 3.35 11 0.24 0.92 +*+ ++ ++ ++ ++ peak 665 Upper HB2 LEU 47 - HA PHE 50 5.50 17 0.37 1.13 ++++ ++++ ++++++++* peak 1512 Upper HB3 LEU 47 - HA PHE 50 5.50 6 0.10 0.92 + * + + ++ peak 1520 Upper HG LEU 47 - H PHE 50 5.22 7 0.09 0.66 + + +++ * + peak 1734 Upper QD2 LEU 47 - HG2 PRO 48 5.46 7 0.08 0.35 + ++ + *++ peak 1547 Upper QD2 LEU 47 - H PHE 50 4.83 8 0.17 0.78 + + + + ++ * + peak 1529 Upper H GLY 49 - H PHE 50 3.00 12 0.32 1.12 + + + *++ + +++++ peak 365 Upper H GLY 49 - H SER 66 3.83 7 0.11 0.43 + *+ ++ + + peak 1254 Upper H GLY 49 - QG2 VAL 71 5.50 9 0.19 0.66 ++ * ++ ++ ++ peak 1181 Upper HA3 GLY 49 - H GLU 67 5.50 16 0.24 0.76 +++ ++ +++++ +++++* peak 21 Upper H GLN 51 - H VAL 64 3.65 15 0.22 0.42 +++++ + + *++ +++++ peak 1164 Upper H GLN 51 - QG2 VAL 71 5.50 7 0.17 0.71 + +* + + + + peak 1169 Upper H GLU 67 - HA GLU 85 5.11 11 0.12 0.37 + +++ ++ +++ + * peak 18 Upper H GLU 67 - HB3 GLU 85 3.96 10 0.16 0.40 + + ++ + + +*++ peak 1471 Upper H LYS 68 - H GLY 69 3.77 6 0.13 0.67 + + * +++ peak 521 Upper HD3 LYS 68 - H GLY 69 4.77 7 0.08 0.54 * + + + + ++ peak 630 Upper H GLY 69 - HA LEU 84 4.72 16 0.28 0.73 +++++++ +++++* +++ peak 633 Upper H GLU 70 - QG2 VAL 71 4.07 12 0.15 0.62 + ++*+ + + ++ +++ peak 440 Upper H LEU 76 - HA VAL 100 4.90 9 0.14 0.78 + + ++++ + + * peak 692 Upper H LEU 76 - H ILE 102 5.50 9 0.14 0.34 * + + + + ++++ peak 581 Upper QG2 VAL 79 - H SER 81 4.95 6 0.07 0.36 * + + ++ + peak 486 Upper H TYR 95 - QG2 ILE 119 5.50 9 0.11 0.35 +* ++ + ++ ++ peak 1027 Upper H GLU 96 - H ILE 119 4.87 6 0.08 0.49 + ++ + *+ peak 889 Upper H GLU 96 - HG12 ILE 119 5.02 9 0.09 0.32 + + ++ ++*+ + peak 885 Upper H GLU 96 - HA ASN 120 5.50 7 0.17 0.93 ++ ++ *++ peak 888 Upper HA GLU 96 - QG2 ILE 119 4.22 14 0.16 0.93 +++ + ++++ ++++ *+ peak 2014 Upper HA GLU 96 - H ASN 120 5.47 10 0.20 0.61 + ++ + ++ ++* + peak 1371 Upper HB2 GLU 96 - HG13 ILE 119 5.50 6 0.06 0.30 +*+ + ++ peak 2027 Upper H GLU 105 - HB3 ASN 107 5.20 6 0.07 0.31 + + * +++ peak 1235 Upper HB3 MET 111 - H VAL 113 5.46 8 0.07 0.19 +++ + * + + + peak 904 Upper H VAL 113 - HG13 ILE 119 3.79 18 0.34 1.03 +++ +++++++*+++ ++++ peak 898 Upper HB VAL 113 - HG13 ILE 119 5.47 15 0.19 0.38 +++++ +++* ++++ ++ peak 2028 Upper HA LYS 114 - HG13 ILE 119 5.50 13 0.18 0.59 ++ ++++++ ++++ * peak 2029 Upper H ILE 119 - HG12 ILE 119 3.44 11 0.19 0.94 + ++ +++ + +++ * peak 766 Upper HD22 ASN 120 - HA ALA 122 5.50 6 0.08 0.33 *++ + + + peak 1584 Upper H LYS 121 - QB ALA 122 5.03 6 0.09 0.50 + + * ++ + peak 1227 Upper HA LYS 121 - H ASP 123 5.50 10 0.17 0.70 +++ + ++* + + + peak 739 Upper H GLU 133 - H LYS 149 5.03 16 0.20 0.78 +++ + *+++++++++++ peak 1304 Upper HA GLU 133 - H PHE 147 5.50 7 0.15 0.59 + +++ ++ * peak 819 Upper H LEU 138 - HB3 LYS 142 4.53 18 0.97 1.67 +++++++ ++*++++++++ peak 1008 Upper H LYS 140 - HD3 LYS 141 5.50 6 0.07 0.38 + ++ * + + peak 764 Upper QG1 ILE 144 - H LYS 148 5.31 13 0.15 0.30 +++ + +* + +++ +++ peak 292 Upper QD1 ILE 144 - HG2 GLU 145 4.47 7 0.10 0.58 + ++++ * + peak 388 Upper QD1 ILE 144 - H LYS 148 4.81 9 0.07 0.14 *+++ ++ ++ + peak 284 VdW HA THR 39 - CD PRO 40 2.60 11 0.21 0.30 ++ ++ + *++ ++ + VdW HA LEU 47 - CD PRO 48 2.60 17 0.27 0.31 + ++ ++ +++++++++++* VdW HA VAL 64 - CD PRO 65 2.60 6 0.15 0.27 * + ++ ++ VdW CG1 VAL 64 - C VAL 64 2.90 6 0.11 0.33 * +++ ++ VdW CG2 ILE 119 - C ILE 119 2.90 14 0.24 0.33 + *++ +++++ ++++ + VdW O ASN 120 - C LYS 121 2.80 8 0.15 0.46 + ++ *+ +++ VdW CB ALA 122 - H ASP 123 2.55 7 0.13 0.39 ++ + ++ *+ VdW O ALA 122 - C ASP 123 2.80 7 0.13 0.35 + ++ +++ * VdW O HIS 139 - C LYS 140 2.80 14 0.28 0.48 +++ + * ++++++ +++ VdW O HIS 139 - N LYS 141 2.75 11 0.21 0.77 +++ + + *++++ + VdW O HIS 139 - N LYS 142 2.75 14 0.35 0.62 +++ + + ++++*+ +++ VdW O HIS 139 - H LYS 142 1.80 13 0.26 0.58 +++ + + + ++*+ +++ VdW CG2 ILE 144 - CD1 ILE 144 3.00 18 0.23 0.26 +++++++*+++++ +++ ++ Angle PSI SER 44 124.00 144.00 11 5.59 12.08 ++++ *+ + + + + + Angle PHI ALA 45 -145.00 -125.00 13 6.37 12.99 +++++ *+ + + ++++ Angle PSI ALA 45 131.00 157.00 7 3.32 7.95 *++ + + + + Angle PHI THR 46 -134.00 -92.00 6 3.34 9.38 *++ + + + Angle PSI THR 46 118.00 138.00 13 9.21 24.62 ++++* ++ ++ + + ++ Angle PHI LEU 47 -131.00 -99.00 14 8.05 19.83 + ++*+++ ++ + ++ ++ Angle PSI PRO 48 133.00 147.00 18 10.84 20.48 ++ +++++++ ++++*++++ Angle PHI PHE 50 -149.00 -103.00 11 5.31 16.73 + + + ++* ++++ + Angle PSI PHE 50 145.00 175.00 7 3.66 11.10 + + + ++ * + Angle PSI LYS 74 148.00 172.00 8 6.18 18.19 +* + ++ + ++ Angle PHI VAL 75 -138.00 -108.00 8 6.20 17.91 ++ + ++ + *+ Angle PSI VAL 75 116.00 146.00 7 3.40 12.47 * ++ ++++ Angle PHI LEU 76 -116.00 -96.00 7 4.34 14.29 * + ++ +++ Angle PSI LEU 76 104.00 128.00 12 5.54 13.86 ++ + ++ *+ ++ +++ Angle PHI MET 77 -128.00 -70.00 7 3.92 13.26 ++ * ++ ++ Angle PHI ASP 82 -77.00 -57.00 6 3.26 8.17 +*++ + + Angle PSI GLU 83 -49.00 -29.00 7 4.16 14.05 ++* + + ++ Angle PSI LEU 84 -52.00 -32.00 7 3.76 7.56 + * + + +++ Angle PSI ASN 86 -52.00 -32.00 9 4.40 14.02 + +++ + ++ + * Angle PSI GLU 91 -43.00 -1.00 6 2.16 11.87 + + *+ ++ Angle PHI GLU 96 -153.00 -121.00 8 5.93 30.36 ++ ++ +*++ Angle PSI ARG 97 117.00 137.00 8 7.05 24.89 + + + + ++* + Angle PHI VAL 98 -133.00 -111.00 7 5.37 18.64 + + + ++* + Angle PSI LYS 114 134.00 164.00 18 13.16 24.10 ++++++++++* ++++ +++ Angle PHI THR 115 -163.00 -113.00 17 11.93 16.37 ++++*++++++ +++++ + Angle PSI THR 115 124.00 174.00 9 7.17 27.50 + + * +++ + ++ Angle PSI TYR 116 108.00 138.00 20 24.70 33.29 ++++++++++++++++*+++ Angle PHI MET 117 -145.00 -107.00 20 21.22 30.12 ++++++++++++++++++*+ Angle PSI TRP 118 117.00 157.00 20 11.06 24.84 +++++++++++*++++++++ Angle PHI ILE 119 -72.00 -52.00 15 6.96 26.14 ++ ++ +++*++++++ + Angle PHI ASN 120 -104.00 -78.00 8 3.84 12.31 + + + + + + *+ Angle PSI TRP 135 -52.00 -32.00 10 10.58 42.07 +*++ ++ + + ++ Angle PHI LYS 136 -73.00 -53.00 6 6.65 22.30 + + ++ *+ Angle PSI LYS 136 -52.00 -32.00 9 6.49 20.71 + + + ++ * +++ Angle PHI ARG 137 -74.00 -54.00 7 5.08 18.13 + ++* ++ + Angle PHI LEU 138 -91.00 -71.00 15 9.46 24.65 ++++++ +++ +++++* Angle PSI LEU 138 -45.00 -15.00 6 9.78 43.61 + + *+ + + Angle PHI HIS 139 -107.00 -71.00 6 6.17 30.71 + + ++ + * Angle PSI HIS 139 -41.00 -1.00 15 37.57 53.96 +++ + + ++++++ *+++ Angle PHI LYS 140 -70.00 -50.00 19 22.95 52.76 +++++++ +*++++++++++ Angle PHI LYS 141 -73.00 -53.00 6 7.95 29.60 + + +* + + Angle PSI LYS 142 -49.00 -29.00 19 15.17 26.89 +++++*+++++++++++++ Angle PHI PHE 143 -76.00 -56.00 20 12.54 16.89 +++++++++++++*++++++ Angle PHI GLU 145 -71.00 -51.00 12 4.95 8.59 ++++ * + ++ ++++ 58 violated distance constraints. 44 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.88 +/- 1.56 A (4.07..10.04 A) Average heavy atom RMSD to mean : 7.50 +/- 1.58 A (4.71..10.88 A)