Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 74.34 37 0.1102 1.83 59 52.4 0.55 36 3.8617 16.53 2 74.53 37 0.1088 1.85 65 55.4 0.59 35 3.5555 12.73 3 75.43 40 0.1103 1.79 65 55.2 0.56 34 3.8381 19.13 4 76.26 43 0.1099 1.39 63 53.5 0.59 41 4.3850 16.34 5 77.65 42 0.1133 1.72 64 53.4 0.46 34 3.9475 17.68 6 78.05 39 0.1127 1.57 68 53.3 0.49 34 4.0858 21.16 7 78.07 37 0.1113 1.53 67 59.3 0.52 41 3.9362 15.55 8 78.52 41 0.1114 1.47 77 56.8 0.55 32 4.1223 14.62 9 79.30 36 0.1134 1.84 59 54.8 0.54 38 4.0525 21.14 10 79.77 44 0.1139 1.62 68 56.7 0.51 37 3.7870 13.51 11 80.31 42 0.1133 1.82 75 59.2 0.56 34 3.6859 15.51 12 80.53 42 0.1142 1.41 69 58.0 0.43 33 4.0740 15.84 13 80.78 46 0.1138 1.78 64 58.4 0.58 33 3.9886 14.39 14 80.99 48 0.1155 1.23 65 56.5 0.44 32 4.0520 20.08 15 81.09 44 0.1134 1.56 74 58.2 0.55 37 3.9871 18.20 16 81.16 39 0.1121 1.56 78 61.7 0.66 40 4.1515 15.22 17 81.30 42 0.1141 1.60 78 58.7 0.57 27 3.6793 18.34 18 81.37 37 0.1133 1.82 80 59.1 0.59 37 3.8886 13.98 19 81.81 41 0.1124 1.76 76 57.6 0.56 35 5.1274 27.97 20 81.88 43 0.1139 1.68 72 60.4 0.54 41 3.9896 14.98 Ave 79.16 41 0.1126 1.64 69 56.9 0.54 36 4.0098 17.14 +/- 2.38 3 0.0017 0.17 6 2.5 0.06 3 0.3149 3.45 Min 74.34 36 0.1088 1.23 59 52.4 0.43 27 3.5555 12.73 Max 81.88 48 0.1155 1.85 80 61.7 0.66 41 5.1274 27.97 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PRO 29 - H ASP 30 3.46 16 0.67 0.77 ++++ + + +++ +*+++++ peak 416 Upper HB ILE 32 - HG3 PRO 40 3.27 7 0.56 0.78 ++ ++ ++ * peak 173 Upper HG12 ILE 32 - QD2 LEU 36 3.17 10 0.57 0.80 + + + ++ ++* + + peak 176 Upper HB3 GLU 41 - H ILE 42 3.40 8 0.61 0.84 + + ++* + + + peak 54 Upper HA ILE 42 - HB VAL 43 4.43 7 0.36 1.03 *+ + + + + + peak 2937 Upper HA ILE 42 - QG1 VAL 43 4.41 14 0.72 1.02 +++ ++ ++ + ++*+++ peak 2943 Upper QG2 ILE 42 - H ALA 45 4.20 20 0.89 0.98 +++++++++++++*++++++ peak 1951 Upper HB VAL 43 - H VAL 75 4.39 7 0.32 1.03 ++ * + + + + peak 2552 Upper QG2 VAL 43 - H VAL 75 4.41 9 0.39 0.86 + + + +* + +++ peak 2957 Upper QG2 VAL 43 - H MET 77 3.87 6 0.43 0.69 + * + +++ peak 89 HB2 LEU 76 - H MET 77 Upper HB2 SER 44 - QB ALA 45 4.25 20 0.67 0.73 +++++++*++++++++++++ peak 3238 Upper H ALA 45 - H THR 46 3.80 20 0.63 0.64 +++++++++++++++++++* peak 507 Upper H THR 46 - HB VAL 103 3.82 9 0.36 0.80 + *+ + ++++ + peak 3511 Upper HB THR 46 - HA LEU 47 4.22 8 0.60 0.70 * +++ + ++ + peak 3543 Upper HB THR 46 - HB VAL 103 3.61 8 0.36 0.84 + ++ + +*+ + peak 3539 Upper HB THR 46 - QG2 VAL 103 3.69 10 0.61 0.92 +++ +++ * +++ peak 3043 Upper QG2 THR 46 - HA GLU 70 3.95 6 0.50 0.74 * + + ++ + peak 3342 Upper H PHE 50 - HA PRO 65 4.66 18 0.75 0.97 +++ ++*++++++++++++ peak 370 Upper QD PHE 50 - HB VAL 71 3.79 6 0.65 1.45 + + + + *+ peak 175 Upper QE PHE 50 - H GLN 51 4.46 19 0.84 1.16 +++++++*++++++++ +++ peak 1168 Upper HA GLN 51 - QE PHE 53 4.56 7 0.45 1.10 * + ++++ + peak 679 Upper QD1 LEU 59 - HD3 ARG 97 4.43 8 0.53 0.83 ++ +++ +* + peak 2215 Upper HB VAL 71 - QG2 ILE 102 4.33 10 0.65 1.41 ++ ++ +++* ++ peak 1955 Upper HA VAL 79 - HB3 LEU 84 4.60 7 0.67 1.08 + * ++ + ++ peak 578 Upper QG1 VAL 79 - H GLU 85 3.90 12 0.65 0.84 ++* ++++ +++ + + peak 470 Upper HA ASP 82 - H GLU 85 3.82 19 0.86 1.04 +++++++++++*++++++ + peak 463 Upper HB3 ASP 82 - H LEU 84 3.72 10 0.62 0.80 ++ +* +++ +++ peak 199 Upper H LEU 84 - HB3 LEU 87 4.37 6 0.56 0.76 + + +*+ + peak 202 Upper H GLU 85 - HB3 LEU 87 4.01 10 0.60 0.72 + ++ * + +++ + + peak 468 Upper H ASN 86 - QB ALA 89 3.86 8 0.50 0.85 + +* + ++ ++ peak 310 Upper HA ASN 86 - HB2 LEU 87 5.50 9 0.47 0.93 + + + ++ + + *+ peak 2308 Upper HA ASN 86 - HB3 LEU 87 4.69 20 0.78 0.86 ++++++*+++++++++++++ peak 638 Upper HA LEU 87 - QD1 LEU 87 3.30 8 0.34 0.77 + ++ ++ * + + peak 2178 Upper HA LEU 87 - HB VAL 90 3.93 8 0.39 0.74 + + ++ ++ + * peak 2548 Upper QD1 LEU 87 - HB2 GLU 94 2.86 9 0.43 1.01 ++ + + + ++* + peak 2174 Upper H ARG 97 - QE TYR 116 4.72 14 0.62 0.79 +++ +++ *+++ ++ + + peak 1068 Upper HA VAL 98 - QG2 THR 99 3.91 18 0.63 0.65 +++++*+++++++ ++ +++ peak 2605 Upper HB VAL 98 - HB THR 99 4.32 6 0.57 0.63 + * ++ + + peak 2505 Upper QG1 VAL 98 - H THR 115 4.02 17 0.71 1.02 ++++ ++++ +++ +*++++ peak 552 Upper H VAL 103 - QG2 VAL 103 3.16 20 0.67 0.70 +*++++++++++++++++++ peak 1117 Upper HA VAL 103 - HB3 LYS 110 4.32 6 0.49 0.81 +++ +* + peak 745 Upper QG2 VAL 103 - H ASP 106 4.68 12 0.61 0.78 ++++ *+ + ++++ + peak 1988 Upper QG2 VAL 103 - HA SER 108 3.37 16 1.36 1.85 +*+ + +++++ + ++++++ peak 787 Upper QG2 VAL 103 - H MET 111 3.26 20 0.78 0.93 +++*++++++++++++++++ peak 262 Upper H ARG 104 - HG2 ARG 104 3.68 19 0.75 0.82 +++++ +*++++++++++++ peak 7 Upper H ARG 104 - HG3 ARG 104 3.56 13 0.64 1.13 + ++ *+ +++++ +++ peak 2 Upper H ASN 107 - HB3 ASN 107 3.48 15 0.61 0.72 +++ +++++ + ++++*+ peak 422 Upper HG3 GLU 145 - H LYS 148 4.58 8 0.57 0.67 +++ ++ + + * peak 1101 Upper HA PHE 147 - QE PHE 147 3.63 20 0.78 1.51 ++++++++*+++++++++++ peak 214 Upper QD PHE 147 - HG3 LYS 148 4.14 17 0.62 0.75 +++* +++ +++ +++++++ peak 230 Upper H LYS 149 - HB ILE 150 3.29 20 0.89 0.90 +*++++++++++++++++++ peak 1845 VdW N PHE 21 - O LYS 114 2.75 6 0.17 0.27 *+ +++ + VdW HA ASP 28 - CD PRO 29 2.60 19 0.30 0.31 +++ ++++*+++++++++++ VdW N VAL 31 - CG2 VAL 31 2.85 11 0.13 0.24 +++ + * + +++++ VdW H VAL 31 - CG2 VAL 31 2.55 11 0.16 0.32 +++ + * + + ++ ++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 9 0.20 0.27 + +++ + ++ * + VdW CG2 ILE 32 - CD1 LEU 36 3.20 9 0.11 0.27 + + + + *+ +++ VdW CG2 ILE 32 - CD2 LEU 36 3.20 8 0.09 0.24 + ++ ++* + + VdW O ASN 33 - CA ASP 37 2.90 17 0.26 0.34 ++++ +++ ++*++ +++++ VdW O ASN 33 - HA ASP 37 2.30 12 0.19 0.31 + + +++ ++ +++ + * VdW N VAL 34 - CG2 VAL 34 2.85 17 0.19 0.23 ++++++ ++++++ ++*++ VdW H VAL 34 - CG2 VAL 34 2.55 17 0.31 0.38 ++++++ +*++++ +++++ VdW N LEU 36 - CD2 LEU 36 3.05 6 0.09 0.24 + ++ * + + VdW O LEU 36 - CB ASP 37 2.90 6 0.18 0.59 *+ + + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 11 0.20 0.29 * +++++++ ++ + VdW CG2 ILE 42 - HB3 LYS 74 2.60 11 0.20 0.34 ++++ + + + ++*+ VdW N VAL 43 - CG1 VAL 43 2.85 6 0.08 0.24 + + + * + + VdW CG1 VAL 43 - C VAL 43 2.90 9 0.12 0.29 + + + ++ + ++* VdW CG2 VAL 43 - C VAL 43 2.90 7 0.11 0.33 ++ + + * + + VdW N THR 46 - O VAL 103 2.75 10 0.21 0.33 + + ++ + + +++ * VdW O THR 46 - HA ILE 102 2.30 7 0.15 0.31 + *+ +++ + VdW N LEU 47 - O VAL 71 2.75 16 0.28 0.35 + + ++++++* ++ +++++ VdW H LEU 47 - O VAL 71 1.80 12 0.20 0.27 + ++ + ++++ + *++ VdW HA PHE 50 - CD1 PHE 50 2.60 7 0.12 0.29 + + + ++ + * VdW HA PHE 50 - HD1 PHE 50 2.00 9 0.17 0.43 + + ++++ + *+ VdW HA PHE 50 - CD2 PHE 50 2.60 6 0.11 0.30 + + *+++ VdW HA PHE 50 - HD2 PHE 50 2.00 10 0.16 0.43 + + + + ++ *+++ VdW CG PHE 50 - CG2 ILE 63 3.20 18 0.29 0.38 +++*+++ ++++ +++++++ VdW CA LEU 59 - HD13 LEU 59 2.60 6 0.07 0.29 * ++ + ++ VdW CD1 LEU 59 - C LEU 59 3.10 8 0.20 0.48 + + + ++ +*+ VdW CD1 LEU 59 - O LEU 59 2.90 15 0.26 0.40 +++* + +++ ++ ++ +++ VdW HD11 LEU 59 - C LEU 59 2.50 6 0.08 0.28 + + + ++ * VdW O LEU 59 - C TYR 60 2.80 19 0.43 0.48 +++++++++*++++++ +++ VdW O LEU 59 - N PRO 61 2.75 14 0.25 0.51 + +++++++ * ++ +++ VdW CB TYR 60 - CD PRO 61 3.20 20 0.41 0.53 ++++++++*+++++++++++ VdW CB TYR 60 - HD3 PRO 61 2.60 16 0.23 0.34 ++++++*++ +++ ++++ VdW SG CYS 62 - C CYS 62 3.10 8 0.12 0.29 + + + + + ++ * VdW HA VAL 64 - CD PRO 65 2.60 8 0.19 0.26 +*+ + + + ++ VdW H HIS 72 - CD2 HIS 72 2.55 10 0.16 0.29 * ++++ + + +++ VdW CG1 VAL 79 - O VAL 79 2.90 11 0.19 0.42 +++ ++++ +*+ + VdW CG1 VAL 79 - HB2 LEU 84 2.60 7 0.11 0.36 ++ ++ *+ + VdW CG2 VAL 79 - HB2 LEU 84 2.60 8 0.11 0.25 ++ ++ + +*+ VdW O SER 81 - CB GLU 85 2.90 20 0.39 0.49 +++++*++++++++++++++ VdW O ASN 86 - N VAL 90 2.75 13 0.26 0.39 ++++ + *++++++ + VdW O ASN 86 - H VAL 90 1.80 15 0.24 0.34 +++++ + +*++++++ + VdW HG LEU 87 - C LEU 87 2.50 10 0.15 0.38 * ++ + ++ + + ++ VdW O ASP 88 - CA GLY 92 2.90 7 0.13 0.27 +* + + + + + VdW CG1 VAL 90 - C VAL 90 2.90 8 0.13 0.33 + + + +++ * + VdW CG1 VAL 90 - N GLU 91 3.05 9 0.16 0.37 + + + * +++++ VdW CB GLU 94 - H TYR 95 2.55 15 0.24 0.39 +++ ++++ *+++++ ++ VdW CG ARG 97 - CD1 TYR 116 3.20 6 0.10 0.38 + + +* + + VdW CG ARG 97 - CD2 TYR 116 3.20 9 0.13 0.38 + + * + ++ ++ + VdW HG3 ARG 97 - CD1 TYR 116 2.60 6 0.12 0.45 + + ++ + * VdW HG3 ARG 97 - CD2 TYR 116 2.60 9 0.15 0.41 + + * + ++ ++ + VdW HG3 ARG 97 - HD2 TYR 116 2.00 6 0.10 0.30 + + * + + + VdW O ILE 102 - N MET 111 2.75 13 0.22 0.30 ++ ++ ++ ++ ++* ++ VdW O ILE 102 - HB2 MET 111 2.30 7 0.18 0.25 + * + +++ + VdW HB3 ARG 104 - CB SER 108 2.60 16 0.24 0.35 +++ + +++*+ + ++++++ VdW HG2 ARG 104 - H ASN 107 1.95 12 0.24 0.38 + ++ +* + + +++++ VdW O ASP 106 - CB ASN 107 2.90 16 0.38 0.53 +++ + +++++ + ++++*+ VdW O ASP 106 - HB3 ASN 107 2.30 15 0.40 0.59 +*+ +++++ + ++++++ VdW N ASN 107 - ND2 ASN 107 2.90 7 0.16 0.26 ++ * ++ + + VdW CA ASN 107 - HD21 ASN 107 2.55 14 0.23 0.32 +++ *+ ++ + ++++++ VdW CD1 PHE 132 - N GLU 133 3.05 7 0.12 0.37 *++ + +++ VdW CD2 PHE 132 - N GLU 133 3.05 8 0.13 0.43 +++*+ + ++ VdW CG ARG 137 - C ARG 137 2.90 8 0.12 0.24 + + * ++ ++ + VdW HG3 ARG 137 - C ARG 137 2.50 11 0.13 0.24 + ++ + + +++* ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.31 ++++++++++++*+++++++ VdW CG GLU 145 - C GLU 145 2.90 7 0.16 0.24 * + + + + + + VdW HG3 GLU 145 - C GLU 145 2.50 10 0.16 0.36 +++ * ++ ++ + + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.32 0.33 +++++++++++*++++++++ Angle PHI VAL 31 -76.00 -56.00 16 6.21 10.53 +++* ++++++ + +++++ Angle PHI ILE 32 -73.00 -53.00 17 6.52 10.14 ++++++ + ++*+ ++++++ Angle PHI VAL 34 -81.00 -61.00 12 5.76 15.38 + + +++ ++ ++*+ + Angle PSI VAL 34 -51.00 -31.00 18 7.76 10.43 +++++++++++*+ +++++ Angle PHI LEU 36 -115.00 -83.00 6 3.95 6.23 + *+ + + + Angle PSI THR 39 120.00 150.00 13 5.84 13.09 +++ +++++*++++ Angle PSI PRO 40 116.00 150.00 20 8.70 13.55 +++++++++++*++++++++ Angle PSI ILE 42 123.00 143.00 11 5.47 8.10 ++ +++ ++ + *++ Angle PHI SER 44 -115.00 -77.00 8 5.00 7.65 + ++ +* +++ Angle PSI SER 44 123.00 143.00 7 4.39 9.99 + + * + ++ + Angle PSI ALA 45 131.00 157.00 20 9.39 15.55 ++++++*+++++++++++++ Angle PSI LEU 47 94.00 144.00 16 7.97 13.68 ++ ++++ +++++++*+ + Angle PSI PHE 53 111.00 141.00 6 3.06 6.62 + +++* + Angle PHI CYS 62 -151.00 -119.00 9 4.96 15.02 +* + +++ + + + Angle PHI VAL 71 -144.00 -114.00 12 4.78 7.02 + + ++ +*++ + +++ Angle PSI VAL 71 120.00 142.00 14 5.87 10.48 *+ + ++++++ +++ ++ Angle PSI THR 80 159.00 179.00 6 4.70 11.92 +* ++ + + Angle PSI SER 81 -48.00 -28.00 20 9.31 13.59 +++++++++++*++++++++ Angle PHI ASP 82 -77.00 -57.00 18 6.19 8.34 ++++++++++++++*+++ Angle PSI ASP 82 -52.00 -32.00 20 9.64 13.55 ++++++++++++++++++*+ Angle PHI GLU 83 -78.00 -58.00 19 13.72 16.53 *+++++++++++++++++ + Angle PSI ASN 86 -49.00 -29.00 13 6.96 13.67 ++ + + + +++ +++*+ Angle PHI ASP 88 -73.00 -53.00 12 7.29 27.97 ++++ + ++ ++ +*+ Angle PHI GLU 91 -77.00 -57.00 7 4.95 21.30 + + + ++*+ Angle PHI TYR 95 -144.00 -114.00 12 5.63 18.34 ++ ++ + + +++ *+ + Angle PSI TYR 95 142.00 162.00 18 9.76 21.21 ++++++++ +++++++++* Angle PHI GLU 96 -157.00 -125.00 6 5.30 15.88 + + + ++ * Angle PHI ARG 97 -112.00 -88.00 10 3.83 6.90 *++ ++ +++ + + Angle PSI ARG 97 115.00 135.00 20 10.28 15.59 +++*++++++++++++++++ Angle PHI VAL 98 -133.00 -111.00 14 5.89 9.54 +++++ ++ * + ++ +++ Angle PSI VAL 98 130.00 160.00 8 4.53 11.28 *+ + + ++ ++ Angle PHI VAL 100 -145.00 -125.00 13 5.67 9.04 ++*+ + ++ ++ ++++ Angle PSI GLU 105 -55.00 -35.00 9 3.75 6.96 + ++ *+ + +++ Angle PSI ASP 106 -48.00 -12.00 6 3.77 11.75 + ++* ++ Angle PHI SER 108 -88.00 -50.00 8 7.52 20.08 + +++ ++ + * Angle PSI SER 108 -45.00 9.00 8 3.94 8.68 + + *+ + +++ Angle PSI LYS 110 125.00 147.00 20 8.23 10.49 +++++++++++++++*++++ Angle PSI MET 111 134.00 160.00 7 4.18 7.86 + +* +++ + Angle PSI LYS 114 134.00 164.00 6 3.76 6.17 + + *+ + + Angle PHI TYR 116 -125.00 -97.00 19 8.94 16.77 ++++++++++++++++ +*+ Angle PHI LYS 148 -74.00 -54.00 15 5.06 7.11 ++++ +++ +* ++++++ Angle PHI LYS 149 -74.00 -54.00 20 8.97 10.68 ++++++++++++*+++++++ Angle PHI CYS 153 -71.00 -51.00 20 6.30 9.42 ++++++*+++++++++++++ 51 violated distance constraints. 43 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.05 +/- 0.22 A (0.66..1.50 A; 20 structures) Average heavy atom RMSD to mean : 1.58 +/- 0.19 A (1.25..1.98 A; 20 structures)