Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 26.94 42 0.0836 1.06 17 25.3 0.31 42 7.1250 41.09 2 28.40 43 0.0831 1.16 29 26.9 0.52 40 6.8810 39.73 3 29.68 48 0.1004 1.46 20 28.0 0.35 38 6.8242 44.62 4 30.18 47 0.0964 1.25 24 28.2 0.47 36 6.8663 39.24 5 30.19 52 0.0972 1.08 35 33.3 0.34 41 6.5241 45.85 6 30.60 52 0.0848 1.16 26 33.5 0.39 40 7.2590 44.51 7 31.93 60 0.1045 1.09 24 33.4 0.33 40 6.9576 39.88 8 32.10 44 0.0835 0.96 25 27.0 0.54 35 8.0065 66.86 9 32.60 56 0.0930 1.08 28 31.5 0.45 41 7.5176 43.68 10 33.13 27 0.0569 0.80 20 26.8 0.37 43 9.1213 59.86 11 33.26 57 0.0964 1.06 29 34.0 0.45 48 7.2908 41.81 12 33.92 57 0.1014 1.07 39 40.3 0.39 41 6.8263 39.76 13 34.95 55 0.1078 1.56 20 32.7 0.44 55 7.2933 38.83 14 35.42 53 0.1136 1.63 21 33.8 0.30 43 7.2049 41.68 15 35.79 40 0.0697 0.97 27 26.2 0.37 39 9.2296 60.71 16 37.15 56 0.1039 1.54 36 38.9 0.46 52 7.5341 39.71 17 37.90 45 0.1103 1.11 34 33.1 0.64 40 7.5229 44.84 18 37.93 60 0.1086 1.04 31 37.7 0.39 52 7.6487 44.68 19 38.06 58 0.1205 1.62 31 34.0 0.50 39 7.2281 39.61 20 38.20 54 0.1160 1.26 23 36.0 0.33 41 7.6032 44.51 Ave 33.42 50 0.0966 1.20 27 32.0 0.42 42 7.4232 45.07 +/- 3.36 8 0.0155 0.23 6 4.3 0.09 5 0.6776 7.73 Min 26.94 27 0.0569 0.80 17 25.3 0.30 35 6.5241 38.83 Max 38.20 60 0.1205 1.63 39 40.3 0.64 55 9.2296 66.86 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 15 - H GLN 51 5.50 7 0.17 0.96 + + + + ++* peak 1169 Upper HB3 LEU 17 - HB3 HIS 18 5.50 15 0.24 0.78 +++++*+ +++++ + ++ peak 105 Upper H ASN 19 - HB3 ARG 97 5.50 10 0.16 0.67 + + *+ ++ ++ ++ peak 216 Upper H ASN 19 - QG2 VAL 113 4.03 7 0.19 1.25 + *+ ++ + + peak 212 Upper H VAL 20 - HB3 LEU 76 5.50 6 0.11 0.71 * ++ ++ + peak 520 Upper H VAL 20 - HA ALA 112 5.50 7 0.14 0.85 ++ + + + + * peak 805 Upper H VAL 20 - QG2 VAL 113 3.09 13 0.23 0.78 +++ +++++* ++ + + peak 795 Upper HA VAL 20 - H ALA 112 5.50 10 0.28 0.98 + + ++ + + +*+ + peak 37 Upper HA PHE 21 - HB VAL 113 5.50 8 0.20 0.94 + + + + + *+ + peak 441 Upper HB2 ASP 30 - HB VAL 31 3.94 16 0.67 1.54 +++++ +++ ++++ *++ + peak 155 Upper HB2 ASP 30 - QG1 VAL 31 4.84 11 0.17 0.59 + + + +++++ *++ peak 156 Upper H VAL 31 - H VAL 34 5.15 17 0.41 0.75 +++++++++ +++* ++++ peak 405 Upper HB VAL 31 - H ILE 32 3.06 7 0.17 0.74 ++ + + + *+ peak 382 Upper HB VAL 31 - HG12 ILE 32 4.06 15 0.36 0.90 +++++++++ +++ + *+ peak 258 Upper HB VAL 31 - H VAL 34 4.31 18 0.68 1.16 +++++++++ ++++ +++*+ peak 404 Upper HB VAL 31 - HD3 PRO 124 4.10 17 0.46 0.72 +++++++++ ++++ *+++ peak 1235 Upper QG1 VAL 31 - HA ILE 32 4.08 9 0.36 1.28 + +++ + * + ++ peak 1425 Upper QG1 VAL 31 - HB3 CYS 153 5.50 6 0.10 0.58 + + + ++ * peak 1187 Upper QG1 VAL 31 - H LYS 154 5.50 8 0.17 0.73 + ++++ *+ + peak 260 Upper QG2 VAL 31 - H ASN 33 3.98 20 0.74 1.11 ++++++++++++++++*+++ peak 349 Upper H ILE 32 - HD3 PRO 124 4.18 14 0.25 0.47 +++++*+++ +++ ++ peak 376 Upper HG12 ILE 32 - H ASN 33 4.33 13 0.20 0.51 + ++ +++ + ++ +*+ + peak 351 Upper H ASN 33 - HA ASP 123 4.07 16 0.23 0.61 + ++++++ +++++* +++ peak 342 Upper H ASN 33 - H ASP 125 5.32 11 0.17 0.52 ++ ++ +++ ++ + * peak 1101 Upper HB2 ASN 33 - H ASP 125 3.97 8 0.12 0.78 + + + ++*++ peak 1093 Upper HB3 ASN 33 - H ASP 125 3.35 7 0.12 1.08 + + ++ *+ + peak 1091 Upper HB3 GLU 41 - H ILE 42 3.40 8 0.10 0.47 + + + +++ +* peak 54 Upper H ILE 42 - HG13 ILE 42 3.96 12 0.22 0.57 ++ ++++ *++ + ++ peak 55 Upper QG2 ILE 42 - H VAL 75 5.50 6 0.12 0.54 ++ + * ++ peak 837 Upper HA ALA 45 - HG2 MET 77 4.63 6 0.12 0.64 ++ * + + + peak 1232 Upper H LEU 47 - HB2 MET 77 4.56 8 0.10 0.34 + + +++ * ++ peak 663 Upper HG LEU 47 - H PHE 50 4.44 10 0.15 0.53 ++ * + ++++ + + peak 1734 Upper HG LEU 47 - QD PHE 50 4.12 6 0.11 0.77 * + ++ + + peak 176 Upper QD1 LEU 47 - H GLN 51 5.50 8 0.16 0.84 + * ++ + + + + peak 1173 Upper H GLY 49 - HB3 GLN 51 5.50 7 0.24 1.63 + +++ + +* peak 1182 Upper HA3 GLY 49 - HG3 GLU 85 4.94 18 0.31 0.67 ++++++*+++++++ + +++ peak 623 Upper H PHE 50 - H SER 66 5.29 7 0.08 0.28 *+ + +++ + peak 1258 Upper QD PHE 50 - H VAL 64 5.50 6 0.13 0.58 + + + + * + peak 657 Upper QD2 LEU 76 - HA ARG 97 4.83 9 0.11 0.79 + + + + + + ++* peak 506 Upper QD2 LEU 76 - H THR 99 4.13 6 0.06 0.23 +* ++++ peak 329 Upper H GLY 78 - H VAL 79 3.56 12 0.22 0.83 +++ +++ + + ++ + * peak 949 Upper H ASP 88 - HA THR 115 4.95 7 0.12 0.92 + +++ + * + peak 1110 Upper H ASP 88 - QE TYR 116 5.50 6 0.09 0.39 + + ++ * + peak 531 Upper HA ASP 88 - H THR 115 4.93 9 0.17 0.55 ++ +++* + + + peak 549 Upper HA ASP 88 - QG2 THR 115 4.02 10 0.18 0.53 + ++ +*++ + + + peak 1979 Upper H TYR 95 - QG2 ILE 119 4.89 9 0.10 0.28 + ++ *+ + + ++ peak 1027 Upper H GLU 96 - H ILE 119 5.50 9 0.11 0.34 *++ + ++ + + + peak 889 Upper H GLU 96 - HG12 ILE 119 5.30 7 0.10 0.47 + + + +*+ + peak 885 Upper HA GLU 96 - H ASN 120 5.50 15 0.30 1.08 ++ +* + ++++++ ++++ peak 1371 Upper HB3 MET 111 - H VAL 113 5.46 6 0.06 0.34 + + ++ +* peak 904 Upper HA TYR 116 - QE TYR 116 5.50 6 0.05 0.15 + + +++ * peak 661 Upper HB2 PHE 132 - HG2 GLU 145 5.38 7 0.11 0.85 + +++ + *+ peak 1166 Upper HB2 PHE 132 - HG3 GLU 145 5.50 6 0.07 0.31 + ++* ++ peak 1176 Upper HB2 GLU 133 - H ILE 150 4.33 14 0.23 0.98 ++++ + ++ + ++++ +* peak 1340 Upper HB3 GLU 133 - HA ILE 150 4.35 11 0.18 0.87 * ++ ++ +++ ++ + peak 1827 Upper HG3 GLU 133 - HA ILE 150 4.80 7 0.11 0.42 *+ ++++ + peak 986 Upper H ARG 137 - HD3 LYS 141 4.89 8 0.15 0.73 +*+ ++ + + + peak 1374 Upper HG2 ARG 137 - H LYS 154 3.93 17 0.28 0.59 + +++++ +*++++ +++++ peak 256 Upper HD2 ARG 137 - H LYS 154 4.41 7 0.10 0.71 + ++ + + + * peak 254 Upper H LYS 141 - HD3 LYS 141 3.37 7 0.05 0.15 + + * ++ ++ peak 1279 Upper H ILE 144 - HA GLU 145 4.58 13 0.11 0.31 ++ ++ ++ ++++ ++ * peak 1086 VdW HA ASP 28 - CD PRO 29 2.60 6 0.12 0.30 + +++ + * VdW CG2 ILE 32 - C ILE 32 2.90 6 0.11 0.29 + + ++ *+ VdW HA THR 39 - CD PRO 40 2.60 10 0.21 0.30 + + ++++*+++ VdW HA LEU 47 - CD PRO 48 2.60 7 0.20 0.30 ++ + +++* VdW C LYS 136 - H LEU 138 2.45 7 0.17 0.24 + + + + + *+ VdW O ARG 137 - HD2 LYS 141 2.30 7 0.15 0.28 *+ + + + + + VdW CG LYS 141 - C LYS 141 2.90 6 0.13 0.21 * + ++ ++ VdW O LYS 141 - N THR 146 2.75 7 0.12 0.31 * + +++ ++ VdW CB PHE 143 - H ILE 144 2.55 15 0.23 0.30 +++ *+++++ + ++ ++ + VdW CG2 ILE 144 - CD1 ILE 144 3.00 20 0.25 0.32 ++++*+++++++++++++++ VdW CG2 ILE 150 - C ILE 150 2.90 15 0.23 0.33 + +++++ ++ *+ ++++ + Angle PHI ASN 19 -138.00 -88.00 6 3.10 17.00 + + + +*+ Angle PSI ASN 19 124.00 156.00 9 5.00 17.18 *+ ++ + ++++ Angle PHI VAL 20 -133.00 -113.00 8 5.83 27.53 * + + + ++++ Angle PSI PRO 29 -39.00 -29.00 12 6.78 19.83 + + ++++++ *+++ Angle PSI ASP 30 -48.00 -28.00 16 9.15 31.77 ++ ++ +++*+++++ ++ + Angle PSI VAL 31 -53.00 -31.00 14 12.66 48.76 + +++ +++ ++*++ ++ Angle PHI ILE 32 -73.00 -53.00 17 13.22 60.71 ++++++ + +++++*++ ++ Angle PSI ILE 32 -55.00 -35.00 18 7.93 11.00 +++++++++ *++++ ++++ Angle PSI ASN 33 -52.00 -32.00 6 3.35 8.28 + + +*+ + Angle PSI PRO 48 133.00 147.00 7 4.64 21.14 + ++ ++ * + Angle PSI LYS 74 148.00 172.00 11 5.76 15.16 +++ +*++ + + ++ Angle PHI VAL 75 -138.00 -108.00 10 6.43 14.59 *++ ++++ + ++ Angle PHI LEU 76 -116.00 -96.00 6 3.18 8.50 + + *+ + + Angle PHI MET 77 -128.00 -70.00 6 2.67 10.69 + *++ + + Angle PHI SER 81 -70.00 -50.00 7 3.91 11.05 + + +*+ + + Angle PHI VAL 90 -76.00 -56.00 6 3.09 6.80 + + + *+ + Angle PSI VAL 90 -56.00 -36.00 8 5.73 22.81 + +++ ++ * + Angle PHI GLU 91 -94.00 -58.00 7 3.60 17.40 + +++ + * + Angle PSI GLU 91 -43.00 -1.00 6 3.26 15.18 + *+ + + + Angle PSI TYR 95 143.00 163.00 7 3.75 10.41 ++ ++ ++ * Angle PHI GLU 96 -153.00 -121.00 8 4.76 20.28 + + ++ ++ + * Angle PSI LYS 114 134.00 164.00 16 8.82 25.68 +++++* +++++ + ++++ Angle PHI THR 115 -163.00 -113.00 17 9.42 29.04 +++++* + ++++++++++ Angle PSI TYR 116 108.00 138.00 18 12.35 24.50 ++++ ++++++++++++ +* Angle PHI MET 117 -145.00 -107.00 17 11.04 21.56 *+++ +++++++++++ ++ Angle PSI TRP 118 117.00 157.00 14 8.17 23.05 +++ +++ +++++++ * Angle PHI ILE 119 -72.00 -52.00 12 6.95 21.03 +++ +++ + + +++ * Angle PHI ASN 120 -104.00 -78.00 6 3.49 9.58 + + * + ++ Angle PSI GLU 133 -50.00 -30.00 8 5.17 20.10 + + + + * +++ Angle PSI LYS 136 -52.00 -32.00 8 3.65 11.53 + + ++ +* ++ Angle PSI ARG 137 -51.00 -31.00 20 15.17 39.61 ++++++++++++++++++*+ Angle PSI LEU 138 -45.00 -15.00 20 22.10 30.39 +++++++++++++++*++++ Angle PHI HIS 139 -107.00 -71.00 20 25.89 32.56 +++++++++*++++++++++ Angle PSI LYS 141 -51.00 -31.00 10 5.55 15.57 ++ + ++++ ++ * Angle PHI LYS 142 -75.00 -55.00 15 7.21 16.80 +* + +++++++++ ++ + Angle PSI LYS 142 -49.00 -29.00 8 3.77 7.54 + * + + ++ ++ Angle PHI PHE 143 -76.00 -56.00 6 3.13 10.26 ++ + * + + Angle PSI PHE 143 -54.00 -34.00 20 38.62 45.85 ++++*+++++++++++++++ Angle PHI ILE 144 -73.00 -53.00 20 38.92 44.51 +++++*+++++++++++++* Angle PHI THR 146 -79.00 -59.00 6 5.26 19.49 +* + + + + Angle PSI THR 146 -48.00 -28.00 18 10.06 15.14 + +*+++ ++++++++++++ Angle PHI PHE 147 -77.00 -57.00 13 7.51 29.31 + + *++ +++ + ++++ Angle PSI PHE 147 -50.00 -30.00 17 13.01 29.46 + ++ ++ ++++++++++*+ Angle PHI LYS 148 -74.00 -54.00 16 12.53 35.68 ++ ++ ++++++++++*+ Angle PSI LYS 148 -48.00 -28.00 16 13.47 66.86 +++ +++*++ ++ ++++ + Angle PHI LYS 149 -74.00 -54.00 18 9.27 22.81 ++++ ++*++++++++++ + Angle PSI LYS 149 -48.00 -28.00 11 5.75 13.09 +*+ ++ ++ ++ ++ Angle PHI GLU 152 -76.00 -56.00 9 4.64 10.44 ++ + ++ + +* + Angle PSI GLU 152 -51.00 -31.00 11 5.10 10.45 + +++*++ + + ++ Angle PSI CYS 153 -50.00 -30.00 16 6.64 12.57 + + +++ ++++*++++++ 61 violated distance constraints. 50 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.72 +/- 1.21 A (5.97..10.80 A) Average heavy atom RMSD to mean : 8.42 +/- 1.21 A (6.61..11.41 A)