Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 75.46 35 0.1261 1.56 53 55.2 0.72 51 5.6203 23.09 2 79.48 33 0.1260 1.53 70 59.3 0.58 53 5.8595 23.77 3 81.23 36 0.1258 1.24 77 65.4 0.73 58 5.9199 25.77 4 82.10 42 0.1268 1.37 73 63.2 0.68 55 6.0641 21.59 5 82.30 38 0.1263 1.18 80 65.7 0.70 56 5.8833 20.59 6 82.46 43 0.1293 1.25 71 61.8 0.61 50 5.8215 22.79 7 82.46 42 0.1313 1.40 70 61.0 0.70 45 5.3372 18.76 8 83.66 42 0.1271 1.12 76 64.7 0.67 55 6.4404 32.02 9 84.32 40 0.1216 1.18 85 69.6 0.72 58 6.8786 31.06 10 84.60 39 0.1299 1.29 79 64.9 0.75 55 5.6806 17.26 11 85.08 40 0.1327 1.55 63 60.0 0.59 55 6.2355 27.85 12 85.19 35 0.1276 1.43 76 65.2 0.64 57 6.3554 23.00 13 85.41 34 0.1294 1.80 73 64.4 0.69 55 6.3930 34.17 14 85.43 43 0.1326 1.57 64 61.2 0.67 49 5.6726 21.83 15 86.06 37 0.1257 1.56 84 68.1 0.72 60 6.7724 25.38 16 86.39 47 0.1321 1.40 66 65.0 0.57 57 6.0407 20.40 17 86.74 39 0.1327 1.77 68 61.9 0.69 60 6.0378 21.54 18 88.18 43 0.1317 1.48 68 63.4 0.73 50 6.2370 26.22 19 88.41 35 0.1214 1.20 58 59.5 0.68 57 9.2177 72.25 20 89.48 42 0.1324 1.35 78 68.6 0.71 61 6.2382 21.18 Ave 84.22 39 0.1284 1.41 72 63.4 0.68 55 6.2353 26.53 +/- 3.18 4 0.0034 0.19 8 3.4 0.05 4 0.7788 11.33 Min 75.46 33 0.1214 1.12 53 55.2 0.57 45 5.3372 17.26 Max 89.48 47 0.1327 1.80 85 69.6 0.75 61 9.2177 72.25 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - H LEU 17 2.69 6 0.29 0.88 ++ + ++ * peak 155 Upper HA GLN 16 - HB3 LEU 17 3.74 9 0.59 0.76 +* +++ + + ++ peak 58 Upper HB2 ASN 19 - QG2 VAL 20 3.80 17 0.81 1.05 + +++++++++ ++ ++*++ peak 123 Upper HB VAL 20 - QG1 VAL 79 4.28 10 0.52 1.06 * + ++ + ++ ++ + peak 1401 Upper HB VAL 20 - HB3 LYS 114 3.68 7 0.46 1.32 ++ + + * + + peak 1399 Upper QG2 VAL 20 - QD TYR 116 3.44 7 0.49 0.90 + *++ + ++ peak 93 QG2 VAL 98 - QD TYR 116 Upper HB ILE 32 - H LEU 36 4.63 9 0.58 0.84 + + + *+ + +++ peak 175 Upper HB3 ASN 33 - H ARG 38 3.52 14 0.68 1.20 + + +++ +++++++*+ peak 594 Upper HA VAL 34 - H ARG 38 4.93 6 0.29 1.10 ++ +* + + peak 1639 Upper H MET 35 - HG LEU 36 4.67 6 0.26 0.70 + * ++ ++ peak 1020 Upper HG LEU 36 - H ASP 37 4.24 6 0.34 0.77 + * ++ ++ peak 1432 Upper H THR 39 - HA PRO 40 4.09 20 0.85 1.07 +++++++++++++++++++* peak 569 Upper H GLU 41 - HB3 GLU 41 2.83 12 0.56 0.77 + + +*+ +++ + +++ peak 229 Upper HB3 GLU 41 - H ILE 42 3.39 14 0.62 0.89 + + +++ +++ + +*+++ peak 54 Upper H ILE 42 - HB ILE 42 3.18 12 0.53 0.70 + + +++ +++ + *++ peak 58 Upper H ALA 45 - H ARG 104 4.48 20 0.77 0.92 ++++++++*+++++++++++ peak 15 Upper HA ALA 45 - H ASP 106 4.43 20 0.70 0.79 +++++++++++++*++++++ peak 456 Upper QB ALA 45 - HB2 LYS 74 3.96 7 0.41 1.18 *++ + + + + peak 481 Upper H THR 46 - HG3 PRO 48 5.17 19 0.86 1.06 ++++++*++++++++++ ++ peak 2482 Upper H LEU 47 - HA VAL 71 3.72 20 0.99 1.13 ++++++++++*+++++++++ peak 448 Upper H LEU 47 - QD1 ILE 102 3.87 7 0.56 0.73 ++ + +* + + peak 1933 QD1 ILE 102 - H ARG 104 Upper HB2 LEU 47 - HB VAL 71 4.44 11 0.48 0.97 + + ++*++++ ++ peak 2440 Upper HG LEU 47 - H PHE 50 4.17 8 0.54 1.43 + + + + * + ++ peak 1734 Upper HG LEU 47 - HB THR 115 4.80 10 0.41 1.04 + + + ++ * + + + + peak 2447 Upper HB2 GLN 51 - QD1 ILE 63 3.99 6 0.48 0.75 ++ + * + + peak 1692 Upper H MET 77 - QG1 VAL 79 3.87 16 0.82 1.05 +++++++* ++++++++ peak 89 Upper H GLY 78 - QG2 VAL 79 3.95 12 0.62 1.06 +++++*++ + + ++ peak 944 Upper QG1 VAL 79 - H GLU 83 4.00 6 0.43 0.82 + + ++ * + peak 170 Upper QG1 VAL 79 - H GLU 85 3.89 20 1.12 1.25 +++++*++++++++++++++ peak 470 Upper QG2 VAL 79 - QG2 THR 80 2.94 17 1.03 1.80 ++ +++++ +++*+++++ + peak 1810 Upper H GLU 85 - HB3 LEU 87 4.00 10 0.60 0.76 +* + + ++++ + + peak 468 Upper H VAL 100 - H ASN 162 4.38 7 0.54 0.97 + * + + +++ peak 331 Upper QG1 VAL 100 - H TYR 116 4.55 9 0.58 1.30 ++ + +++ +*+ peak 147 Upper H GLY 101 - HB ILE 102 5.05 13 0.62 0.70 + ++* + +++++ ++ + peak 978 Upper H GLY 101 - HG13 ILE 102 4.67 7 0.36 0.89 ++ + *+ + + peak 1954 Upper HA ILE 102 - HG13 ILE 102 3.35 20 0.89 0.90 ++*+++++++++++++++++ peak 1952 Upper HB ILE 102 - QG2 VAL 103 3.78 8 0.52 0.78 + + + +* + ++ peak 725 Upper HG13 ILE 102 - H VAL 103 3.76 14 0.79 0.97 + +++ + +++++ +++* peak 1119 Upper QG2 VAL 103 - H ARG 104 3.09 6 0.47 0.87 + + * + ++ peak 4 Upper QG2 VAL 103 - HA SER 108 3.47 12 0.63 0.81 + +++ *++ +++ + + peak 787 Upper H ARG 104 - HG3 ARG 104 3.56 14 0.61 0.99 + +++ ++++ +++ ++ * peak 2 Upper H ARG 104 - H SER 108 4.78 6 0.51 0.69 ++ + * + + peak 615 Upper HB2 TRP 118 - HZ3 TRP 118 4.26 16 0.62 0.71 +*++ +++ ++ ++ +++++ peak 381 Upper H GLU 133 - HE1 HIS 139 4.02 20 0.87 1.10 ++++++++++++++++++*+ peak 1304 Upper HA GLU 133 - HB3 LYS 136 3.89 6 0.35 1.56 ++ ++ * + peak 980 Upper HD1 TRP 135 - H LYS 136 4.19 8 0.51 1.35 ++++++ + * peak 1517 Upper QD1 LEU 138 - HD2 HIS 139 3.66 13 0.73 1.49 + +++++ +++++ +* peak 483 Upper HG13 ILE 150 - H MET 151 3.56 15 0.69 0.89 ++++ ++++ ++*++++ peak 1279 Upper HA MET 151 - HG3 GLU 152 4.30 15 0.70 0.83 ++++ + ++++++ * +++ peak 1100 Upper H CYS 153 - HB3 LYS 154 4.35 8 0.56 0.71 ++ +*+ + + + peak 481 VdW N HIS 18 - CD2 HIS 18 3.05 6 0.13 0.40 + + +* + + VdW N VAL 20 - CG1 VAL 20 2.85 8 0.13 0.24 * ++ ++ ++ + VdW HA VAL 20 - H LYS 114 1.95 13 0.21 0.34 + + ++++++ * + ++ + VdW CG2 VAL 20 - C VAL 20 2.90 12 0.18 0.33 * ++++ + ++ +++ + VdW N PHE 21 - O LYS 114 2.75 8 0.17 0.35 *+ + + ++ + + VdW CG2 ILE 32 - CD1 ILE 32 3.00 6 0.17 0.29 +* + ++ + VdW HA ASN 33 - H ARG 38 1.95 6 0.12 0.41 ++ ++ + * VdW O ASN 33 - CA ASP 37 2.90 8 0.20 0.36 + + + + + +*+ VdW O ASN 33 - HA ASP 37 2.30 19 0.38 0.53 ++++++++*++++++ ++++ VdW N VAL 34 - CG2 VAL 34 2.85 8 0.12 0.25 ++ + + +++ * VdW H VAL 34 - CG2 VAL 34 2.55 6 0.10 0.29 + + + +* + VdW N LEU 36 - CD2 LEU 36 3.05 8 0.11 0.34 * ++ + + +++ VdW O ASP 37 - CB ARG 38 2.90 13 0.24 0.53 +++ +++ ++ +++ + * VdW HA THR 39 - CD PRO 40 2.60 19 0.29 0.30 +++++++++++++++*+++ VdW CG2 THR 39 - C THR 39 2.90 10 0.16 0.30 ++ + + + + +++ * VdW N ILE 42 - CG2 ILE 42 2.85 8 0.20 0.25 + *+ + + ++ + VdW CG1 ILE 42 - C ILE 42 2.90 20 0.28 0.33 +++*++++++++++++++++ VdW HG12 ILE 42 - C ILE 42 2.50 19 0.23 0.30 ++ +++++++++++++*+++ VdW O SER 44 - HA ARG 104 2.30 20 0.39 0.43 ++++++++++++*+++++++ VdW CG2 THR 46 - C THR 46 2.90 14 0.21 0.27 ++++ ++++ +++* + + VdW O THR 46 - CD PRO 48 2.90 11 0.20 0.30 + ++ ++ +++ *++ VdW O THR 46 - HD3 PRO 48 2.30 9 0.21 0.31 +++ ++ ++ *+ VdW N LEU 47 - O VAL 71 2.75 16 0.22 0.33 ++++ ++++++*++++ + VdW HB3 LEU 47 - CG2 VAL 71 2.60 12 0.26 0.51 + + *++++++ +++ VdW HG LEU 47 - O LEU 47 2.30 6 0.11 0.32 + + ++ + * VdW CD1 LEU 47 - O LEU 47 2.90 8 0.14 0.40 + + + + * + ++ VdW HA2 GLY 49 - O SER 66 2.30 9 0.20 0.34 + *+ + + + ++ + VdW O GLY 49 - N SER 66 2.75 15 0.28 0.45 ++*+++ +++ +++++ + VdW O PHE 50 - N GLU 70 2.75 9 0.18 0.29 + *+++++ + + VdW CB PHE 53 - H ARG 54 2.55 6 0.12 0.40 *+ + + + + VdW HB2 PHE 53 - H ARG 54 1.95 6 0.11 0.38 *+ + + + + VdW N CYS 62 - SG CYS 62 3.05 6 0.10 0.26 ++ +++ * VdW CG1 VAL 71 - C VAL 71 2.90 6 0.09 0.29 ++ + *+ + VdW N HIS 72 - CD2 HIS 72 3.05 6 0.15 0.29 +++ + * + VdW N LYS 74 - HG2 LYS 74 2.45 10 0.15 0.35 * + + + ++++ + + VdW CG1 VAL 79 - C VAL 79 2.90 12 0.20 0.33 +++++*++ + + ++ VdW H THR 99 - H ASN 162 1.90 8 0.21 0.62 + ++ * ++++ VdW O VAL 100 - O VAL 113 2.60 18 0.29 0.46 ++ +++++++++++*++ ++ VdW CA GLY 101 - O MET 111 2.90 16 0.25 0.39 ++++ ++++*+++++++ VdW O ILE 102 - CB MET 111 2.90 6 0.15 0.24 ++ ++ + * VdW O ILE 102 - HB2 MET 111 2.30 6 0.16 0.23 + ++++ * VdW CG1 VAL 103 - O GLU 109 2.90 6 0.14 0.43 + + * + + + VdW C VAL 103 - HG2 ARG 104 2.50 11 0.20 0.37 + +*+ ++++ ++ + VdW C VAL 103 - HG3 ARG 104 2.50 6 0.11 0.41 + * ++ + + VdW C VAL 103 - O ARG 104 2.80 20 0.31 0.34 +++++++++*++++++++++ VdW O VAL 103 - HG2 ARG 104 2.30 9 0.15 0.32 ++ ++++ ++ * VdW O VAL 103 - C ARG 104 2.80 20 0.27 0.31 *+++++++++++++++++++ VdW O VAL 103 - O ARG 104 2.60 20 0.68 0.75 +++++++++*++++++++++ VdW O VAL 103 - HA ASN 107 2.30 20 0.31 0.40 +++++*++++++++++++++ VdW CG2 THR 115 - C THR 115 2.90 7 0.12 0.32 + ++ +* ++ VdW HA TRP 135 - CG HIS 139 2.60 6 0.15 0.61 ++ *+ + + VdW HB3 TRP 135 - NE2 HIS 139 2.50 6 0.13 0.34 + *+ + ++ VdW O TRP 135 - N LEU 138 2.75 7 0.11 0.34 * ++++ ++ VdW O TRP 135 - CD2 HIS 139 2.90 7 0.13 0.33 * +++ + + + VdW HA LYS 136 - CG HIS 139 2.60 6 0.13 0.39 ++ + ++ * VdW HA LYS 136 - ND1 HIS 139 2.50 8 0.12 0.33 ++ +++ ++ * VdW H ARG 137 - CG ARG 137 2.55 10 0.17 0.39 ++ *+++ ++ + + VdW N LEU 138 - CD2 LEU 138 3.05 8 0.14 0.49 + +*++ ++ + VdW C LEU 138 - H LYS 140 2.45 11 0.21 0.38 ++ + +++ ++++ * VdW N HIS 139 - CD2 HIS 139 3.05 6 0.13 0.39 *+ ++ + + VdW CG LYS 141 - C LYS 141 2.90 6 0.10 0.24 + ++ + + * VdW CG2 ILE 144 - CD1 ILE 144 3.00 13 0.21 0.33 +++ ++++ +*+ +++ VdW CG2 ILE 144 - C ILE 144 2.90 7 0.16 0.27 + *+ + + + + VdW HG3 GLU 145 - C GLU 145 2.50 7 0.09 0.29 + ++++ * + VdW H GLU 152 - CG GLU 152 2.55 7 0.17 0.41 + + + + + *+ Angle PSI HIS 18 139.00 159.00 8 4.03 12.82 +++ + + ++ * Angle PSI ASN 19 126.00 156.00 12 7.00 20.18 ++ + + + ++ +* + ++ Angle PHI VAL 20 -132.00 -112.00 19 8.59 14.72 ++ +++++++++++*+++++ Angle PSI VAL 20 124.00 144.00 11 4.47 8.98 +++* + +++++ + Angle PHI PHE 21 -129.00 -95.00 12 6.27 12.48 ++++++ ++ + *++ Angle PSI PRO 29 -39.00 -29.00 6 3.66 7.54 + + ++ + * Angle PHI VAL 31 -76.00 -56.00 19 7.32 10.26 ++++++++*+++++++++ + Angle PHI VAL 34 -81.00 -61.00 17 12.89 20.06 +++++++++++*+++ ++ Angle PSI VAL 34 -51.00 -31.00 9 4.72 11.10 + + ++ + + +*+ Angle PHI MET 35 -78.00 -58.00 9 4.26 8.72 + +++ + +* + + Angle PSI MET 35 -35.00 -15.00 11 6.43 14.70 ++ +++++*+++ Angle PSI THR 39 120.00 150.00 6 3.97 10.89 + + + + + * Angle PSI PRO 40 116.00 150.00 20 11.00 23.77 +*++++++++++++++++++ Angle PSI ILE 42 123.00 143.00 18 9.29 12.62 +++++++ +++ +*++++++ Angle PSI VAL 43 120.00 146.00 17 7.13 13.24 +*++++++ ++++ ++ +++ Angle PHI SER 44 -115.00 -77.00 20 16.01 18.84 +++*++++++++++++++++ Angle PHI ALA 45 -145.00 -125.00 20 16.64 21.70 +++++++++++++++++*++ Angle PSI LEU 47 94.00 144.00 20 12.52 17.92 ++++*+++++++++++++++ Angle PSI PRO 48 136.00 156.00 8 5.14 14.89 * + + + + + ++ Angle PHI PHE 50 -149.00 -103.00 8 3.31 11.46 * + + + + + ++ Angle PSI PHE 50 145.00 175.00 18 7.88 12.54 ++++*++++++++++ + ++ Angle PHI GLN 51 -165.00 -141.00 10 4.83 10.10 + + ++ +* + + ++ Angle PSI CYS 62 148.00 170.00 14 6.65 12.60 + +* + ++++++++++ Angle PHI ILE 63 -151.00 -129.00 18 9.71 15.76 ++ ++ +++++++++++*++ Angle PSI ILE 63 146.00 170.00 6 4.51 9.01 + * + + + + Angle PSI VAL 71 120.00 142.00 6 4.88 15.02 ++ ++ + * Angle PSI LYS 74 146.00 170.00 16 8.75 13.60 ++++ +++++++*+++ + Angle PHI VAL 75 -136.00 -112.00 14 6.83 14.16 + +*+ +++++ ++ +++ Angle PHI ASP 82 -77.00 -57.00 10 5.70 13.31 +* ++ + ++ +++ Angle PSI LEU 84 -51.00 -31.00 14 5.84 8.22 +*+ +++ ++++++ + + Angle PHI ASP 88 -73.00 -53.00 13 7.13 12.86 ++*++ + + + ++ +++ Angle PHI ARG 97 -112.00 -88.00 13 5.84 14.30 + ++++++ +++ *+ + Angle PSI VAL 98 146.00 170.00 6 2.95 14.71 + + * +++ Angle PSI THR 99 127.00 151.00 8 4.71 17.60 + +++ * +++ Angle PHI GLY 101 -140.00 -82.00 20 14.14 18.03 ++++++++++++++*+++++ Angle PSI GLY 101 123.00 153.00 20 16.45 20.40 +++++++++++++++*++++ Angle PHI ILE 102 -140.00 -120.00 20 19.62 27.85 ++++++++++*+++++++++ Angle PSI ILE 102 136.00 160.00 15 6.43 9.40 ++++ +++ ++++*+++ Angle PHI VAL 103 -130.00 -84.00 20 12.65 16.78 +++++++++*++++++++++ Angle PSI VAL 103 108.00 152.00 13 6.26 13.96 * + ++ +++ + + ++++ Angle PHI GLU 105 -69.00 -49.00 20 8.38 14.89 ++++++++++*+++++++++ Angle PSI GLU 105 -55.00 -35.00 20 12.51 15.30 +*++++++++++++++++++ Angle PHI ASP 106 -81.00 -55.00 20 15.11 19.41 ++++++++++*+++++++++ Angle PSI SER 108 -45.00 9.00 11 5.94 15.67 +* ++ ++ + ++ ++ Angle PHI LYS 110 -109.00 -67.00 6 2.97 8.50 ++ * ++ + Angle PSI LYS 110 125.00 147.00 18 8.41 12.84 ++++++++++*++ +++++ Angle PHI ALA 112 -119.00 -87.00 19 9.40 13.11 +++++++++++++++*+++ Angle PSI ALA 112 118.00 144.00 9 4.99 8.82 +++ ++ * +++ Angle PHI VAL 113 -146.00 -126.00 9 3.97 6.47 + * + ++ + + ++ Angle PSI VAL 113 147.00 173.00 8 4.39 10.63 *+ ++ + + + + Angle PHI ILE 119 -78.00 -50.00 13 7.01 19.17 + ++ + *++ ++ ++ ++ Angle PSI ASN 120 -9.00 11.00 6 3.45 16.96 + + + *+ + Angle PSI PHE 132 -54.00 -34.00 6 4.35 19.33 + + *+ + + Angle PSI GLU 133 -49.00 -29.00 14 7.69 17.56 ++++++* ++ + ++ ++ Angle PSI GLU 134 -50.00 -30.00 9 8.01 26.22 +++ ++ + +* + Angle PHI TRP 135 -74.00 -54.00 18 9.11 14.68 +++ ++++ +*+++++++++ Angle PSI TRP 135 -52.00 -32.00 16 10.45 25.77 ++*+++++ ++ ++ ++ ++ Angle PHI LYS 136 -72.00 -52.00 13 7.48 14.32 +* ++++ +++++ + + Angle PSI LYS 136 -49.00 -29.00 6 3.07 11.93 + + ++ + * Angle PHI ARG 137 -74.00 -54.00 6 8.40 34.17 ++ +* + + Angle PSI ARG 137 -51.00 -31.00 8 4.47 13.91 + ++ +* + ++ Angle PSI LEU 138 -45.00 -15.00 16 10.74 22.17 +++++ +*++++ +++++ Angle PHI HIS 139 -115.00 -77.00 11 8.05 18.30 + +++ + +*++++ Angle PSI HIS 139 -37.00 5.00 6 4.00 31.06 +*+ +++ Angle PSI LYS 140 -53.00 -33.00 16 10.89 72.25 +++++++ +++ ++ ++ *+ Angle PSI LYS 141 -50.00 -30.00 6 4.11 11.73 +++ + * + Angle PSI PHE 143 -53.00 -33.00 9 5.43 12.67 +++++ + + + * Angle PHI ILE 144 -73.00 -53.00 6 2.74 6.49 ++++ * + Angle PSI ILE 144 -54.00 -34.00 14 7.77 16.13 + + +++ ++++*++++ Angle PHI GLU 145 -72.00 -52.00 8 5.10 9.36 + ++ + ++ +* Angle PSI GLU 145 -51.00 -31.00 6 3.97 8.01 +* + ++ + Angle PHI ILE 150 -74.00 -54.00 6 2.90 10.06 + ++ * + + Angle PHI GLU 152 -76.00 -56.00 7 2.98 7.47 + ++ + + * + Angle PSI GLU 152 -51.00 -31.00 14 7.34 12.29 +++ + ++*+++ + +++ Angle PHI CYS 153 -71.00 -51.00 7 3.86 9.06 ++ + +* + + 50 violated distance constraints. 75 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 3.87 +/- 2.02 A (2.48..8.91 A) Average heavy atom RMSD to mean : 4.46 +/- 2.02 A (3.05..9.46 A)