Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 75.41 36 0.1266 2.04 71 55.6 0.60 31 4.2225 19.52 2 76.32 44 0.1269 1.23 65 57.2 0.56 34 4.5972 20.29 3 79.56 40 0.1290 1.29 68 59.1 0.72 35 4.6863 22.35 4 79.73 41 0.1281 1.37 78 60.3 0.82 37 4.6160 26.07 5 81.52 43 0.1316 1.34 69 57.3 0.69 32 4.2627 16.52 6 82.14 35 0.1289 1.89 77 62.3 0.66 38 4.9933 22.35 7 85.21 42 0.1324 1.75 87 61.8 0.65 29 4.6686 20.77 8 86.49 41 0.1343 1.94 78 62.5 0.62 35 4.9676 19.22 9 87.29 39 0.1362 1.84 65 60.0 0.53 34 5.1766 24.60 10 87.60 46 0.1331 1.68 92 67.0 0.59 39 4.8676 18.06 11 88.14 41 0.1375 2.00 80 60.9 0.44 37 4.8472 20.10 12 89.87 35 0.1355 1.84 77 67.7 0.75 43 5.0049 22.89 13 90.09 45 0.1351 1.80 79 66.3 0.62 43 5.3873 21.92 14 91.04 41 0.1325 1.95 91 69.8 0.81 37 4.6063 19.88 15 91.61 42 0.1320 1.49 95 74.3 0.82 41 5.0833 23.56 16 93.80 45 0.1368 1.71 100 69.7 0.66 43 4.9559 20.63 17 94.19 47 0.1385 1.78 83 71.0 0.65 38 4.7377 20.09 18 96.37 48 0.1425 2.13 83 65.2 0.61 36 5.2405 21.97 19 98.28 55 0.1437 2.22 85 67.5 0.84 41 4.7889 25.57 20 98.88 47 0.1350 1.80 91 70.3 0.98 48 6.7419 48.17 Ave 87.68 43 0.1338 1.75 81 64.3 0.68 38 4.9226 22.73 +/- 6.77 5 0.0046 0.27 10 5.2 0.12 5 0.5069 6.29 Min 75.41 35 0.1266 1.23 65 55.6 0.44 29 4.2225 16.52 Max 98.88 55 0.1437 2.22 100 74.3 0.98 48 6.7419 48.17 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HE1 HIS 18 5.50 6 0.26 0.97 +*+ + ++ peak 706 Upper HE1 HIS 18 - HD22 ASN 19 5.36 14 0.62 1.20 ++++++++* ++++ + peak 1715 Upper HB2 ASN 19 - QG2 VAL 20 3.77 20 0.83 1.18 +++++++*++++++++++++ peak 123 Upper QG1 VAL 20 - QD PHE 21 4.30 9 0.55 0.83 + ++++ ++* + peak 2338 Upper H ILE 32 - QD2 LEU 36 3.72 8 0.56 0.98 +* ++ ++ ++ peak 384 Upper HG13 ILE 32 - H ASN 33 3.97 12 0.78 1.11 ++++ * + + + +++ + peak 349 Upper H THR 39 - HA PRO 40 4.09 19 0.73 0.84 ++++++*+ +++++++++++ peak 569 Upper HA GLU 41 - HB ILE 42 4.29 18 1.24 1.60 ++++ +++ +*+++++++++ peak 271 Upper HB3 GLU 41 - H ILE 42 3.39 20 0.88 1.24 ++++++++++++++*+++++ peak 54 Upper HG3 GLU 41 - QG2 ILE 42 3.22 11 0.71 1.20 ++++++ + *+ + + peak 991 Upper H ILE 42 - HB ILE 42 3.18 10 0.44 0.75 ++++ + * ++ + + peak 58 Upper H THR 46 - QG2 VAL 75 4.62 6 0.52 0.71 ++* + + + peak 508 Upper HB THR 46 - HD3 PRO 48 3.67 14 0.67 0.90 ++++*+ + + +++ ++ + peak 304 Upper H LEU 47 - HA VAL 71 3.70 16 0.70 1.01 +++++++++ * ++++++ peak 448 Upper HB2 LEU 47 - HG13 ILE 102 4.83 10 0.53 1.15 + ++ + ++ +* + + peak 2281 Upper HB3 LEU 47 - H VAL 71 4.49 8 0.35 0.81 + +* + + ++ + peak 1782 Upper HB3 LEU 47 - HG13 ILE 102 4.60 7 0.38 1.31 ++ *+ + + + peak 1519 Upper QE PHE 50 - H GLN 51 4.45 8 0.58 1.06 + * ++ ++ ++ peak 1168 Upper QD PHE 53 - H CYS 62 5.09 8 0.41 0.92 + + + +++*+ peak 927 QE PHE 53 - H CYS 62 Upper H ILE 63 - HG13 ILE 63 4.29 14 0.61 0.69 +++ *++ ++ + ++++ + peak 982 Upper QG2 ILE 63 - QG1 VAL 71 4.41 8 0.49 0.73 + ++++* + + peak 1701 Upper QG2 ILE 63 - QD TYR 116 3.90 17 0.72 0.96 +++++++*++ + +++++ + peak 1674 Upper QG2 VAL 64 - HB2 PRO 65 4.43 10 0.50 0.84 ++ + +++ + + * + peak 1758 Upper QG2 VAL 71 - HD2 HIS 72 3.55 19 0.84 1.03 ++++++++*+++ +++++++ peak 421 Upper HB2 LEU 76 - H MET 77 3.87 13 0.53 0.74 +++ + + *+++++++ peak 89 Upper HA VAL 79 - HB3 LEU 84 4.71 9 0.49 1.33 +*++++ + ++ peak 578 Upper QG2 VAL 79 - H SER 81 4.16 12 0.83 2.22 + ++++ ++++ +*+ peak 486 Upper HB3 ASP 82 - H LEU 84 3.72 13 0.62 0.78 ++++++ + ++ + *+ + peak 199 Upper HA ASN 86 - HB2 LEU 87 5.50 6 0.57 0.75 +* ++ + + peak 2308 Upper HA ASN 86 - HB3 LEU 87 4.80 20 0.70 0.79 +++++++*++++++++++++ peak 638 Upper HB VAL 98 - HB THR 99 4.42 6 0.54 1.35 * + +++ + peak 2505 Upper QG2 THR 99 - HA LYS 114 4.46 10 0.59 0.85 ++ ++ ++ ++ + * peak 2604 Upper H GLY 101 - HB ILE 102 5.05 16 0.77 1.11 +*++++ ++ +++++ +++ peak 978 Upper HB ILE 102 - QG2 VAL 103 3.76 17 1.28 2.04 *+++++ ++++++++ +++ peak 725 Upper H VAL 103 - HG2 ARG 104 3.94 20 1.37 2.00 ++++++++++*+++++++++ peak 1118 Upper H VAL 103 - HD3 ARG 104 4.69 13 0.78 1.34 +++ + ++++ *++++ peak 1973 Upper HA VAL 103 - HB3 LYS 110 4.42 19 0.93 1.80 +++++++ +++++++++++* peak 745 Upper QG2 VAL 103 - H ARG 104 3.09 10 0.45 0.91 ++++ + + +*+ + peak 4 Upper QG2 VAL 103 - HA SER 108 3.45 10 0.63 1.24 ++ + + ++ +++ * peak 787 Upper QG2 VAL 103 - HB2 MET 111 3.35 15 0.73 1.18 +++ *++++++ + ++++ peak 818 Upper QG2 VAL 103 - HG2 MET 111 3.65 12 0.66 1.19 ++++ + ++ +*+++ peak 840 Upper H ARG 104 - H GLU 109 3.92 12 0.73 1.62 + ++++ + ++++ +* peak 251 Upper HG3 GLU 145 - H LYS 148 4.69 6 0.41 0.72 + + +* + + peak 1101 Upper HA MET 151 - HG3 GLU 152 4.28 17 0.62 0.70 *+ ++++++++++ ++++ + peak 1100 VdW CA LEU 15 - CD1 LEU 15 3.00 7 0.10 0.26 + + + + *+ + VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.15 0.37 + + + + +* + VdW CB LEU 15 - H GLN 16 2.55 7 0.10 0.30 + ++ + + * + VdW CG LEU 15 - H GLN 16 2.55 7 0.10 0.24 + * + + ++ + VdW HB2 HIS 18 - CG1 VAL 79 2.60 8 0.16 0.44 ++ ++ + * + + VdW N ASN 19 - ND2 ASN 19 2.90 13 0.17 0.31 ++++ ++*+ ++++ + VdW N TYR 23 - CG TYR 23 2.85 6 0.16 0.21 + + + + *+ VdW N TYR 23 - CD2 TYR 23 3.05 7 0.11 0.35 + + +* + ++ VdW HA ASP 28 - CD PRO 29 2.60 17 0.27 0.31 ++++++ ++++ ++ *++++ VdW O ASP 28 - HG13 ILE 32 2.30 12 0.22 0.38 + +* ++++ ++ +++ VdW O VAL 31 - CG2 VAL 34 2.90 6 0.10 0.35 * ++ + + + VdW O VAL 31 - N MET 35 2.75 6 0.14 0.32 + + +*+ + VdW CG2 ILE 32 - CD1 ILE 32 3.00 19 0.29 0.33 *+++ +++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 6 0.15 0.31 +*+ + + + VdW O ASN 33 - CA ASP 37 2.90 9 0.19 0.32 ++ + + + ++ * + VdW O ASN 33 - HA ASP 37 2.30 18 0.29 0.54 + +++++++++ ++*+++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 *+++++++++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 7 0.13 0.26 + * +++ + + VdW HB2 PRO 40 - CG2 ILE 42 2.60 8 0.09 0.27 + +++ *+ + + VdW HG2 GLU 41 - C GLU 41 2.50 9 0.12 0.33 ++++ + *+ + + VdW HG2 GLU 41 - O GLU 41 2.30 9 0.11 0.25 +++* + + + + + VdW N ILE 42 - CG2 ILE 42 2.85 11 0.18 0.24 *+++ + + +++ + + VdW CG2 ILE 42 - CD1 ILE 42 3.00 6 0.13 0.27 + +++* + VdW CG1 ILE 42 - C ILE 42 2.90 18 0.26 0.33 *+++ +++ +++++++++++ VdW HG12 ILE 42 - C ILE 42 2.50 12 0.23 0.48 ++++ + + *++ + ++ VdW HG12 ILE 42 - N VAL 43 2.45 9 0.17 0.40 + +++* ++ + + VdW CG2 THR 46 - C THR 46 2.90 10 0.19 0.30 * + + + ++ ++ ++ VdW N LEU 47 - O VAL 71 2.75 6 0.18 0.31 + +* + + + VdW CG LEU 47 - O LEU 47 2.90 13 0.18 0.29 ++*++++ + +++ + + VdW HG LEU 47 - O LEU 47 2.30 13 0.22 0.39 ++*++++ + ++ ++ + VdW O PHE 50 - N GLU 70 2.75 7 0.18 0.40 + ++ + *+ + VdW CB GLN 51 - HE21 GLN 51 2.55 6 0.08 0.29 + + ++ * + VdW O GLN 51 - HA ILE 63 2.30 14 0.24 0.38 +++++ ++++ ++ ++ * VdW O ARG 52 - CB PHE 53 2.90 8 0.21 0.59 + + + +*+++ VdW O ARG 52 - HB3 PHE 53 2.30 8 0.24 0.70 + + * +++++ VdW O ARG 52 - CG PHE 53 2.90 6 0.10 0.40 * + +++ + VdW CD1 PHE 53 - C PHE 53 3.10 6 0.11 0.40 * + +++ + VdW N TYR 60 - HD2 PRO 61 2.45 8 0.14 0.66 ++ + + * ++ + VdW CB TYR 60 - CD PRO 61 3.20 7 0.17 0.44 + ++ * +++ VdW HA VAL 64 - CD PRO 65 2.60 7 0.18 0.23 + * + ++ + + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.32 + + ++ * + VdW N HIS 72 - CD2 HIS 72 3.05 18 0.29 0.37 +++ +++ +++++++++*++ VdW N LYS 74 - HG2 LYS 74 2.45 8 0.14 0.44 + + + +* + ++ VdW N VAL 75 - CG1 VAL 75 2.85 7 0.14 0.24 ++ * +++ + VdW CG2 VAL 75 - C VAL 75 2.90 13 0.20 0.33 +++ ++ * +++ + +++ VdW CG1 VAL 79 - C VAL 79 2.90 15 0.21 0.33 ++++ ++++ ++*+++ + VdW CG1 VAL 79 - HB2 LEU 84 2.60 10 0.21 0.47 +++ + +* +++ + VdW O THR 80 - N LEU 84 2.75 6 0.17 0.28 ++* + + + VdW HG3 ARG 97 - C ARG 97 2.50 6 0.13 0.40 *+ + + ++ VdW O VAL 98 - CB LYS 114 2.90 6 0.16 0.36 + ++ +* + VdW CG2 THR 99 - C THR 99 2.90 6 0.19 0.26 + + ++* + VdW CD1 ILE 102 - C ILE 102 3.10 11 0.24 0.48 + + +++ + ++++* VdW O ILE 102 - N MET 111 2.75 6 0.17 0.42 ++ +* + + VdW O ILE 102 - CB MET 111 2.90 6 0.19 0.47 * + +++ + VdW O ILE 102 - HB2 MET 111 2.30 12 0.27 0.65 +++ + ++ ++*+++ VdW CB VAL 103 - HA ASN 107 2.60 6 0.08 0.27 ++++ + * VdW HB VAL 103 - HA ASN 107 2.00 6 0.09 0.34 +++* + + VdW HB VAL 103 - HA LYS 110 2.00 6 0.11 0.40 + +* + + + VdW C VAL 103 - O ARG 104 2.80 15 0.25 0.42 ++++++++ ++++ + +* VdW O VAL 103 - C ARG 104 2.80 19 0.32 0.43 ++++++++++ +++++++*+ VdW O VAL 103 - O ARG 104 2.60 19 0.58 0.98 ++++++++++ ++++++++* VdW O VAL 103 - HA ASN 107 2.30 6 0.09 0.34 *+++ + + VdW N ARG 104 - HG3 ARG 104 2.45 6 0.11 0.43 + + * + + + VdW N LYS 114 - HG2 LYS 114 2.45 6 0.14 0.41 ++ + + +* VdW CG2 THR 115 - C THR 115 2.90 14 0.22 0.32 ++ ++++ * +++ ++++ VdW HG22 THR 115 - C THR 115 2.50 6 0.11 0.50 + + ++ * + VdW HD1 TRP 118 - N LYS 121 2.45 7 0.12 0.31 + + +++ +* VdW O ASN 120 - C LYS 121 2.80 7 0.16 0.42 + ++ ++ +* VdW HA ASP 123 - CD PRO 124 2.60 7 0.13 0.29 + + + + +*+ VdW O PHE 132 - CD1 TRP 135 2.90 7 0.13 0.35 + + *+ + ++ VdW CG2 ILE 144 - C ILE 144 2.90 15 0.24 0.31 +++++ +++*++ ++ ++ VdW CG GLU 145 - C GLU 145 2.90 6 0.12 0.24 + ++ + + * VdW O GLU 145 - CG LYS 148 2.90 11 0.17 0.39 ++ ++ ++ ++ * ++ VdW N LYS 148 - HG3 LYS 148 2.45 10 0.13 0.25 ++ ++ ++ + + *+ VdW H LYS 148 - HG3 LYS 148 1.95 11 0.16 0.34 +* ++ ++ ++ + ++ VdW CG2 ILE 150 - C ILE 150 2.90 18 0.28 0.33 ++++++++* +++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 9 0.12 0.21 + ++ +++ *+ + Angle PSI HIS 18 139.00 159.00 17 9.51 12.82 + +++++++++* +++++ + Angle PSI ASN 19 126.00 156.00 6 3.91 13.31 + + + +* + Angle PSI VAL 22 135.00 169.00 11 5.95 19.64 ++ + +*+++++ + Angle PHI VAL 31 -76.00 -56.00 18 7.91 14.40 +++++++++*++++ ++ ++ Angle PSI ILE 32 -54.00 -34.00 14 5.63 12.55 +++++ ++ +++ *++ + Angle PHI VAL 34 -81.00 -61.00 20 12.63 24.60 ++++++++*+++++++++++ Angle PHI MET 35 -78.00 -58.00 7 4.33 16.50 + ++ + * + + Angle PHI LEU 36 -115.00 -83.00 6 3.78 11.24 +* + + + + Angle PHI THR 39 -125.00 -97.00 8 3.68 12.09 +++ ++ * + + Angle PSI THR 39 120.00 150.00 16 9.75 21.92 +++++ + ++*+++++++ Angle PSI PRO 40 116.00 150.00 20 12.48 18.00 ++++++*+++++++++++++ Angle PHI ILE 42 -128.00 -98.00 10 9.00 19.52 *+++ + + ++ + + Angle PSI ILE 42 123.00 143.00 8 4.00 13.73 +++ + * + + + Angle PSI VAL 43 120.00 146.00 11 6.79 13.76 ++ + +++ +*++ + Angle PHI SER 44 -115.00 -77.00 19 12.86 18.02 ++++++++++++ +*+++++ Angle PSI LEU 47 94.00 144.00 20 10.25 20.08 ++++++++++*+++++++++ Angle PHI ARG 52 -141.00 -101.00 7 4.94 13.29 + + * +++ + Angle PHI VAL 71 -144.00 -114.00 14 5.42 9.49 ++++*++ + + +++ + + Angle PHI LYS 74 -148.00 -128.00 7 4.30 10.85 + + * + + + + Angle PHI SER 81 -70.00 -50.00 6 4.66 8.50 + * + +++ Angle PSI SER 81 -48.00 -28.00 7 4.86 7.80 + + + ++ + * Angle PSI ASP 82 -52.00 -32.00 20 14.30 17.48 +++++++++++++++++*++ Angle PSI ASN 86 -50.00 -30.00 9 4.33 9.08 +++ ++ ++ * + Angle PHI ASP 88 -73.00 -53.00 20 8.83 14.17 ++++++++++++*+++++++ Angle PHI GLY 101 -140.00 -82.00 9 4.41 11.98 *+ ++ ++ ++ + Angle PSI GLY 101 123.00 153.00 14 8.57 21.37 + +++++++++ +++ * Angle PSI ILE 102 136.00 160.00 11 8.47 20.29 *+++ ++ +++ + + Angle PSI VAL 103 108.00 152.00 17 8.98 16.40 ++++++++ ++ + +++*++ Angle PHI GLU 105 -69.00 -49.00 13 12.51 48.17 ++++++ + ++++ +* Angle PSI GLU 105 -55.00 -35.00 9 6.29 18.65 + + ++++ + + * Angle PHI SER 108 -88.00 -50.00 13 10.49 26.07 +++*+ + +++ ++ ++ Angle PSI SER 108 -45.00 9.00 12 5.29 10.96 +++ +* + ++++ + + Angle PHI LYS 110 -109.00 -67.00 14 11.99 28.96 + +++++++++ +++ * Angle PHI TRP 118 -103.00 -65.00 10 5.07 9.41 + + +++ +*+ + + Angle PHI ILE 119 -78.00 -50.00 6 2.84 8.06 + + + *++ Angle PSI ILE 119 -43.00 -21.00 7 3.71 7.32 + ++++ + * Angle PSI PHE 132 -54.00 -34.00 6 4.01 14.96 + + + *++ Angle PSI GLU 133 -49.00 -29.00 16 8.84 22.35 ++*++ ++++ ++++++ + Angle PHI GLU 134 -77.00 -57.00 11 5.55 14.07 +* ++ ++ ++++ + Angle PSI GLU 134 -50.00 -30.00 6 3.79 5.88 + + + *+ + Angle PSI TRP 135 -52.00 -32.00 15 10.98 22.35 + ++*+ +++++++ + ++ Angle PHI THR 146 -81.00 -61.00 10 7.45 18.10 + +* ++ ++ + ++ Angle PHI LYS 148 -74.00 -54.00 10 4.38 10.12 ++ ++ ++ + * ++ Angle PSI GLU 152 -51.00 -31.00 17 5.13 7.51 ++ ++++*+++++ ++++ + Angle PHI CYS 153 -71.00 -51.00 14 5.87 10.22 ++++++ ++++* + ++ 44 violated distance constraints. 45 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.43 +/- 1.77 A (3.19..9.55 A) Average heavy atom RMSD to mean : 5.70 +/- 1.68 A (3.58..9.58 A)