Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 95.31 14 0.1181 1.77 72 57.1 0.65 39 5.1397 22.60 2 110.96 20 0.1236 1.34 85 69.6 0.64 61 7.0878 26.15 3 111.80 16 0.1205 1.42 97 66.9 0.50 49 8.0735 41.68 4 114.42 15 0.1198 1.63 115 74.9 0.52 56 7.8858 49.46 5 114.49 19 0.1235 1.29 113 73.8 0.53 56 6.8395 28.07 6 116.58 19 0.1231 1.60 84 67.5 0.80 54 8.0431 45.21 7 117.82 17 0.1222 1.21 89 68.8 0.51 68 8.6389 31.96 8 120.01 19 0.1252 1.41 96 66.7 0.69 55 8.2474 54.36 9 120.04 17 0.1215 1.39 115 81.8 0.84 60 7.7607 28.55 10 120.21 16 0.1232 1.73 111 77.3 0.71 63 7.9121 43.10 11 121.47 17 0.1287 1.84 97 72.1 0.58 45 7.1309 43.84 12 121.78 23 0.1295 1.47 103 76.0 0.47 59 7.2171 25.01 13 122.12 22 0.1278 1.49 106 79.0 0.64 61 6.9397 27.55 14 123.31 19 0.1245 1.43 102 73.4 0.57 58 8.7724 42.75 15 124.48 20 0.1279 1.68 109 74.6 0.58 61 7.7460 32.31 16 127.12 22 0.1311 1.60 111 76.8 0.62 61 7.3291 38.96 17 128.77 17 0.1329 2.01 115 79.6 0.57 57 7.0724 26.13 18 128.86 20 0.1311 1.43 123 76.5 0.60 69 7.3619 38.69 19 129.24 21 0.1298 1.98 122 77.1 0.51 51 8.1991 45.87 20 129.43 23 0.1298 1.38 120 80.9 0.74 67 7.1586 31.66 Ave 119.91 19 0.1257 1.56 104 73.5 0.61 58 7.5278 36.20 +/- 7.93 3 0.0042 0.22 14 5.8 0.10 7 0.7770 9.05 Min 95.31 14 0.1181 1.21 72 57.1 0.47 39 5.1397 22.60 Max 129.43 23 0.1329 2.01 123 81.8 0.84 69 8.7724 54.36 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H HIS 18 - QG1 VAL 79 3.73 10 0.77 1.68 ++ ++ ++ + * + + peak 280 HA ALA 45 - HA ARG 104 Upper HA HIS 18 - HE1 HIS 18 4.19 11 1.02 1.98 + ++ +++ + ++ +* peak 706 Upper HD21 ASN 19 - HB VAL 71 3.51 6 0.52 1.40 + ++ + * + peak 1201 H CYS 153 - HA LYS 155 Upper HB VAL 31 - H ASN 33 3.91 9 0.94 1.42 * + + ++ + + ++ peak 2099 QG2 ILE 144 - HA THR 146 Upper QB ALA 45 - QG2 THR 46 2.85 9 0.79 1.27 + +++ * + ++ + peak 289 Upper H THR 46 - HG3 GLU 105 3.72 10 0.86 1.75 ++ ++ + + + *+ + peak 1726 QG2 ILE 63 - HA MET 117 Upper HD2 PRO 48 - H GLY 49 4.43 14 0.93 1.11 +++ ++ ++ +*+ +++ + peak 1556 Upper HB VAL 64 - HA PRO 65 3.87 18 1.15 1.42 +++++ +++++++++++ *+ peak 1390 Upper QG2 VAL 71 - HD2 HIS 72 3.56 7 0.73 1.02 ++++ * + + peak 421 Upper HA VAL 79 - H LEU 84 3.24 9 0.88 1.84 + + + * + + +++ peak 579 HG LEU 76 - HB3 LEU 84 Upper H GLU 85 - QD1 LEU 87 3.66 6 0.73 1.42 + ++ * ++ peak 323 QD1 LEU 87 - H VAL 90 QD1 LEU 87 - H ILE 119 HB3 LYS 141 - H LYS 149 Upper H ILE 102 - QG2 VAL 103 3.42 13 0.96 1.58 * + ++++ ++++ + ++ peak 573 Upper QG2 VAL 103 - H ARG 104 3.09 15 0.91 1.30 ++ ++ ++* +++++ ++ + peak 4 Upper HE3 TRP 118 - HG12 ILE 119 3.71 11 0.95 1.49 + ++ ++*+++++ peak 452 Upper H ILE 119 - HA ASN 120 3.81 18 1.16 1.47 +++++ +++++*++ +++++ peak 767 Upper HB THR 146 - H LYS 148 3.79 8 0.86 1.06 ++ + + ++* + peak 1945 QD PHE 21 - HG13 ILE 102 Upper H LYS 149 - HB ILE 150 3.28 19 0.95 1.13 +++++++++++++*+++ ++ peak 1845 VdW CA LEU 15 - CD1 LEU 15 3.00 8 0.13 0.26 + ++ + + * ++ VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.16 0.39 + ++ + + * + VdW CB LEU 15 - H GLN 16 2.55 6 0.10 0.32 + ++ + + * VdW CA LEU 17 - CD1 LEU 17 3.00 6 0.11 0.26 + + + * + + VdW HA LEU 17 - CD1 LEU 17 2.60 6 0.13 0.36 + + + * + + VdW CB LEU 17 - H HIS 18 2.55 7 0.17 0.40 + *+++ ++ VdW HB3 LEU 17 - H HIS 18 1.95 9 0.18 0.45 ++++ ++* ++ VdW HB2 HIS 18 - CG1 VAL 79 2.60 6 0.12 0.37 + + + + + * VdW CG1 VAL 20 - C VAL 20 2.90 7 0.11 0.33 +++ * + + + VdW HB VAL 22 - HA PHE 26 2.00 6 0.08 0.31 + + *+ + + VdW HA ASP 28 - CD PRO 29 2.60 11 0.20 0.30 + ++ + + + ++ * + + VdW O PRO 29 - N ASN 33 2.75 6 0.13 0.41 ++ + * + + VdW H VAL 31 - CG2 VAL 31 2.55 6 0.15 0.43 + + + +* + VdW H ILE 32 - CG1 ILE 32 2.55 8 0.17 0.38 + +* + ++ + + VdW H ILE 32 - HG12 ILE 32 1.95 10 0.17 0.41 + *+ + ++ + ++ + VdW O ILE 32 - N LEU 36 2.75 16 0.30 0.47 *+ + ++ +++++ ++++++ VdW O ILE 32 - H LEU 36 1.80 10 0.18 0.29 ++ + + ++ ++ +* VdW HA ASN 33 - H ARG 38 1.95 14 0.24 0.42 ++ +++ ++++* ++ + + VdW HA ASN 33 - O ARG 38 2.30 17 0.31 0.52 ++++*++ ++ + +++++++ VdW O ASN 33 - CA ASP 37 2.90 6 0.18 0.34 ++* ++ + VdW O ASN 33 - HA ASP 37 2.30 14 0.25 0.53 + + *++ ++++++++ + VdW CG1 VAL 34 - C VAL 34 2.90 16 0.21 0.31 +++*++ ++ +++ + ++++ VdW CG1 VAL 34 - N MET 35 3.05 6 0.12 0.27 ++ + + + * VdW O ASP 37 - CB ARG 38 2.90 6 0.11 0.26 + + * +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++++*++++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 13 0.19 0.32 + ++ ++ ++++ +++* VdW CG2 ILE 42 - CD1 ILE 42 3.00 9 0.11 0.25 ++ + + + *+++ VdW CG LEU 47 - O LEU 47 2.90 8 0.15 0.62 ++ +*+ +++ VdW CD1 LEU 47 - C LEU 47 3.10 9 0.16 0.45 ++ + * + ++++ VdW CD1 LEU 47 - O LEU 47 2.90 7 0.21 0.84 + +* + ++ + VdW N GLN 51 - O VAL 64 2.75 7 0.17 0.80 ++ * + ++ + VdW CG GLN 51 - C GLN 51 2.90 6 0.13 0.24 + + + * + + VdW HG3 GLN 51 - C GLN 51 2.50 8 0.16 0.45 + + +*++ + + VdW CB TYR 60 - CD PRO 61 3.20 13 0.27 0.47 + +++++ + + + *+ ++ VdW CB TYR 60 - HD2 PRO 61 2.60 8 0.10 0.37 ++ * + + + + + VdW HG13 ILE 63 - N VAL 64 2.45 7 0.17 0.50 ++ *+ + ++ VdW HB VAL 64 - HD2 PRO 65 2.00 8 0.17 0.48 +++ * + ++ + VdW CG1 VAL 64 - HD2 PRO 65 2.60 7 0.16 0.60 + ++ * + ++ VdW O LYS 68 - O GLY 69 2.60 6 0.08 0.35 ++ + * ++ VdW N HIS 72 - CD2 HIS 72 3.05 7 0.14 0.36 + + *++ + + VdW O MET 77 - C GLY 78 2.80 8 0.15 0.46 + + + ++ + + * VdW CG1 VAL 79 - C VAL 79 2.90 7 0.12 0.33 * ++ ++ + + VdW O ASN 86 - N ASP 88 2.75 7 0.14 0.35 + + + + *+ + VdW O ASN 86 - N VAL 90 2.75 14 0.23 0.43 ++ + +++ + ++ +*+++ VdW O ASN 86 - H VAL 90 1.80 8 0.16 0.31 * + + + + ++ + VdW CG1 VAL 90 - C VAL 90 2.90 8 0.14 0.33 *+ + +++++ VdW O ASN 93 - C GLU 94 2.80 7 0.11 0.32 *+ ++ + + + VdW CG2 THR 99 - C THR 99 2.90 6 0.19 0.28 ++ + + * + VdW CG2 THR 99 - O THR 99 2.90 12 0.24 0.39 +++ ++++* ++ + + VdW CD1 ILE 102 - C ILE 102 3.10 14 0.27 0.41 + ++++* +++ ++++ + VdW CG2 VAL 103 - C VAL 103 2.90 9 0.13 0.33 ++ ++ + + * + + VdW HD2 ARG 104 - H GLU 109 1.95 6 0.08 0.32 + *+ + + + VdW NE ARG 104 - O ARG 104 2.75 7 0.14 0.55 + ++ + + +* VdW CZ ARG 104 - HA ASN 107 2.60 6 0.10 0.44 + +* + + + VdW N LYS 114 - HG2 LYS 114 2.45 6 0.17 0.41 + +++ * + VdW N TRP 118 - CD2 TRP 118 3.05 6 0.11 0.30 * ++ ++ + VdW H TRP 118 - CD2 TRP 118 2.55 7 0.16 0.55 + *+ +++ + VdW HE3 TRP 118 - O TRP 118 2.30 7 0.15 0.57 + + +++ *+ VdW HA ASP 123 - CD PRO 124 2.60 7 0.14 0.31 *++ + ++ + VdW CG2 ILE 144 - C ILE 144 2.90 15 0.22 0.32 +++ +*++++++ ++++ VdW O ILE 144 - N THR 146 2.75 6 0.11 0.43 + * ++ + + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.31 0.32 +++++++++++++++++*++ VdW N GLU 152 - HG2 GLU 152 2.45 11 0.13 0.24 ++ +++++ + *++ VdW N GLU 152 - HG3 GLU 152 2.45 7 0.09 0.21 * ++ ++ + + Angle PHI HIS 18 -140.00 -116.00 6 5.91 38.15 ++* + ++ Angle PSI HIS 18 139.00 159.00 17 14.65 22.77 ++++* + +++++++++ ++ Angle PHI ASN 19 -143.00 -93.00 15 12.02 25.16 +++++ ++ +++++ *++ Angle PHI VAL 20 -132.00 -112.00 6 4.16 14.63 + ++ *+ + Angle PSI VAL 20 124.00 144.00 9 5.40 12.98 ++ + + + *++ + Angle PHI ASP 30 -76.00 -56.00 6 3.07 9.13 + + + ++ * Angle PHI VAL 31 -76.00 -56.00 6 4.85 14.78 + * +++ + Angle PHI ILE 32 -73.00 -53.00 12 4.93 10.26 ++* + + ++ +++++ Angle PSI ASN 33 -52.00 -32.00 15 6.47 9.23 ++++++ ++ *++++++ Angle PHI VAL 34 -81.00 -61.00 8 4.66 13.58 ++ + +++ * + Angle PHI MET 35 -78.00 -58.00 18 11.70 22.16 ++++ ++ ++++*+++++++ Angle PHI THR 39 -125.00 -97.00 9 4.34 15.06 * +++ + ++++ Angle PSI PRO 40 116.00 150.00 20 7.32 10.40 +++++*++++++++++++++ Angle PHI VAL 43 -130.00 -110.00 6 3.84 13.50 + + + + + * Angle PSI VAL 43 120.00 146.00 10 6.35 14.74 ++ ++ + +* +++ Angle PHI SER 44 -115.00 -77.00 13 6.67 19.02 ++ + ++ + +++++*+ Angle PSI SER 44 123.00 143.00 8 5.65 27.40 + ++ + + ++* Angle PSI ALA 45 131.00 157.00 17 11.19 20.85 ++ +++ ++++++++ ++*+ Angle PHI THR 46 -134.00 -92.00 8 5.37 19.70 * ++++ + ++ Angle PSI THR 46 118.00 138.00 11 8.84 29.80 ++ ++++ +* ++ + Angle PSI LEU 47 94.00 144.00 16 11.43 24.69 ++*+ +++ ++++++++ + Angle PSI PRO 48 133.00 151.00 20 26.34 43.10 +++++++++*++++++++++ Angle PSI PHE 50 145.00 175.00 9 6.58 23.91 + * +++++ ++ Angle PHI GLN 51 -165.00 -141.00 7 3.58 15.95 + ++ + ++ * Angle PHI ARG 52 -138.00 -98.00 17 13.97 24.23 +++++ *+++ ++++++ ++ Angle PSI ARG 52 114.00 144.00 9 4.64 17.68 + +++++++ * Angle PSI PHE 53 111.00 141.00 9 5.20 11.88 + + + * ++++ + Angle PSI CYS 62 148.00 170.00 13 10.71 33.40 +*++ +++ ++++ + + Angle PHI ILE 63 -151.00 -129.00 15 13.76 41.68 +*++ +++ ++++++++ Angle PSI ILE 63 146.00 170.00 12 5.72 18.13 + +++ + + +++*++ Angle PSI LYS 68 -4.00 20.00 6 3.59 12.02 ++ + * ++ Angle PSI VAL 71 120.00 142.00 8 5.28 21.23 ++ + ++ + * + Angle PSI LYS 74 142.00 168.00 16 16.49 43.50 ++++ ++ ++ +++ +++*+ Angle PHI VAL 75 -136.00 -112.00 14 16.02 43.84 + +++ + ++*+ + ++++ Angle PSI VAL 75 117.00 149.00 7 6.03 32.63 * +++ ++ + Angle PHI LEU 76 -116.00 -96.00 9 6.71 29.63 + * ++ + ++++ Angle PSI LEU 76 104.00 128.00 6 4.10 16.34 ++ +++* Angle PHI MET 77 -128.00 -72.00 9 5.91 23.44 + ++++ + + *+ Angle PSI MET 77 120.00 178.00 12 9.34 26.37 + *++++ + + +++ + Angle PHI ASP 82 -77.00 -57.00 10 6.64 21.04 + + +++ ++ * + + Angle PSI ASP 82 -52.00 -32.00 11 5.59 16.83 + + ++ ++++ * ++ Angle PHI GLU 83 -78.00 -58.00 10 6.13 18.13 + ++++ * ++++ Angle PSI GLU 83 -49.00 -29.00 9 6.47 26.62 * + ++ ++ + + + Angle PSI GLU 85 -50.00 -30.00 9 5.02 18.10 + + ++ + + +*+ Angle PSI ASN 86 -49.00 -29.00 17 13.91 26.91 ++ +++ +++++++*+ +++ Angle PHI LEU 87 -71.00 -51.00 17 9.69 16.56 ++ +++ +++++++++ *++ Angle PHI ASP 88 -73.00 -53.00 6 3.51 11.55 + + * + + + Angle PSI ASP 88 -48.00 -28.00 9 3.87 13.39 + ++*+ ++ + + Angle PHI ALA 89 -77.00 -57.00 9 5.38 16.71 + + + +++ ++ * Angle PSI VAL 90 -57.00 -37.00 6 5.26 21.41 + + * + + + Angle PHI GLU 91 -77.00 -57.00 8 5.91 23.94 + ++ + +++ * Angle PSI GLU 91 -44.00 -22.00 6 3.69 18.57 + ++ +* + Angle PHI TYR 95 -144.00 -114.00 9 5.44 17.33 + * ++++ ++ + Angle PSI TYR 95 142.00 162.00 7 4.34 17.81 + + +++ *+ Angle PHI GLU 96 -157.00 -125.00 8 4.58 15.14 + ++ +* + + + Angle PSI VAL 98 130.00 160.00 11 5.39 12.82 ++++* + +++ ++ Angle PSI ILE 102 141.00 165.00 12 6.93 16.70 + ++++ *+++ + ++ Angle PHI VAL 103 -130.00 -84.00 8 5.39 17.28 * + + + + + ++ Angle PSI VAL 103 108.00 152.00 13 6.65 17.65 + ++++++ * +++ ++ Angle PHI GLU 105 -69.00 -49.00 11 8.48 26.55 + +++ +++ +++* Angle PSI GLU 105 -55.00 -35.00 18 14.16 25.02 + ++++*++ ++++++++++ Angle PSI SER 108 -45.00 9.00 9 4.73 14.71 +++++ + * ++ Angle PHI LYS 110 -109.00 -67.00 8 5.25 18.94 + + + ++ +* + Angle PSI LYS 110 125.00 147.00 12 9.14 27.55 + + +++ *+++++ + Angle PHI ALA 112 -119.00 -87.00 7 3.53 11.04 ++ + + + * + Angle PSI ALA 112 118.00 144.00 16 12.56 24.29 +++ +++++ + +++*+++ Angle PHI VAL 113 -146.00 -126.00 7 4.40 18.07 + + + *+ + + Angle PSI VAL 113 147.00 173.00 8 5.32 18.08 ++ + + + +* + Angle PSI TYR 116 109.00 139.00 6 4.70 27.28 ++ * ++ + Angle PHI MET 117 -141.00 -103.00 7 3.79 14.26 + * ++ + + + Angle PSI MET 117 113.00 151.00 13 9.71 33.48 + ++ +* +++ +++++ Angle PHI TRP 118 -103.00 -65.00 10 7.39 22.29 + +++ * ++ ++ + Angle PSI TRP 118 113.00 153.00 12 8.72 25.64 ++ ++ *++ ++ + + + Angle PHI ILE 119 -78.00 -50.00 13 11.10 34.92 +++ *+ +++ + ++ + + Angle PSI LYS 142 -49.00 -29.00 9 4.08 10.15 +* ++++ + ++ Angle PHI PHE 143 -76.00 -56.00 8 3.49 9.09 ++ ++ ++ +* Angle PSI ILE 144 -54.00 -34.00 12 10.41 31.96 + ++ *+++++ + + + Angle PHI GLU 145 -72.00 -52.00 12 6.86 19.63 ++ + *+++ + + ++ + Angle PSI GLU 145 -51.00 -31.00 6 4.10 14.48 + +* ++ + Angle PHI THR 146 -81.00 -61.00 17 9.69 22.91 ++ +++++++++*++ +++ Angle PSI PHE 147 -51.00 -31.00 17 8.60 14.50 +++++*++++ + ++++++ Angle PHI LYS 148 -74.00 -54.00 7 4.32 19.07 +++ + *+ + Angle PHI LYS 149 -74.00 -54.00 16 7.01 9.71 +++ ++*+++++ +++++ 17 violated distance constraints. 83 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 12.30 +/- 2.18 A (8.76..16.95 A) Average heavy atom RMSD to mean : 12.69 +/- 2.11 A (9.29..17.25 A)