Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.44 48 0.0370 0.67 5 22.2 0.31 15 3.0171 24.30 2 15.23 52 0.0390 0.62 11 25.0 0.32 14 2.5296 14.79 3 15.90 66 0.0398 0.66 10 24.5 0.32 15 2.7458 14.84 4 16.53 55 0.0411 0.72 12 25.5 0.29 14 2.7173 19.99 5 16.93 55 0.0403 0.72 16 27.1 0.33 15 2.8352 17.79 6 17.27 61 0.0428 0.70 15 24.1 0.30 18 2.6743 12.28 7 17.31 56 0.0408 0.72 11 28.0 0.33 17 2.7045 14.68 8 17.38 57 0.0399 0.74 16 27.5 0.45 17 2.8509 18.09 9 17.63 54 0.0417 0.90 16 26.5 0.36 12 2.7108 14.54 10 18.02 57 0.0393 0.76 19 26.3 0.47 15 3.1090 19.98 11 19.85 64 0.0406 0.71 25 30.7 0.47 13 2.9626 17.63 12 19.98 73 0.0448 0.71 21 30.4 0.30 17 2.6739 12.98 13 20.14 59 0.0410 0.74 28 32.4 0.42 17 2.7451 12.56 14 20.38 58 0.0423 1.15 19 29.0 0.39 16 3.4642 21.43 15 20.71 51 0.0449 1.49 20 25.8 0.48 14 3.2641 27.73 16 21.30 65 0.0435 0.97 27 30.2 0.48 12 3.0765 21.95 17 22.25 68 0.0456 0.95 25 29.4 0.39 18 3.4390 19.11 18 22.53 69 0.0458 0.79 17 31.2 0.40 21 3.6273 26.08 19 22.63 69 0.0462 0.87 21 27.7 0.33 23 3.8889 22.89 20 22.83 64 0.0466 1.14 18 27.1 0.39 22 4.0859 38.67 Ave 18.96 60 0.0421 0.84 18 27.5 0.38 16 3.0561 19.62 +/- 2.55 7 0.0027 0.21 6 2.6 0.06 3 0.4278 6.19 Min 14.44 48 0.0370 0.62 5 22.2 0.29 12 2.5296 12.28 Max 22.83 73 0.0466 1.49 28 32.4 0.48 23 4.0859 38.67 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.79 10 0.25 0.47 + +* +++ + + + + peak 160 Upper QQD LEU 17 - H SER 81 3.94 6 0.11 0.31 + + + + * + peak 2788 Upper HD2 HIS 18 - QG2 VAL 79 4.54 18 0.43 0.67 ++ ++++ ++*+++++++++ peak 498 Upper HE1 HIS 18 - QE LYS 114 3.42 11 0.23 0.50 ++ + ++++ + +*+ peak 14 Upper QQG VAL 20 - HA LYS 114 4.44 9 0.19 0.48 + ++ + + + ++ * peak 867 Upper HB2 PHE 21 - QG2 THR 115 4.08 20 0.32 0.49 ++++++++++*+++++++++ peak 2644 Upper QD PHE 21 - H GLY 73 4.33 10 0.20 0.41 + +++ + + + ++* peak 1907 Upper QG2 VAL 22 - QD PHE 26 4.10 6 0.11 0.42 + + + + + * peak 271 Upper HA PRO 29 - QD1 ILE 32 3.76 7 0.15 0.38 + ++ ++ * + peak 2993 Upper HA VAL 31 - H MET 35 4.98 9 0.19 0.46 ++ + +++ + *+ peak 2714 Upper HA ILE 32 - QD1 ILE 32 3.37 8 0.15 0.38 +* + +++ + + peak 3771 Upper QG1 ILE 32 - H ASN 33 4.22 6 0.09 0.27 + +++ + * peak 349 Upper QD1 ILE 32 - H ASN 33 4.64 8 0.11 0.25 + + +++ + *+ peak 4204 Upper QD1 ILE 32 - H LEU 36 4.90 6 0.15 0.28 + + ++ +* peak 4203 Upper H ASN 33 - QQD LEU 36 4.38 6 0.14 0.48 + + + * + + peak 351 Upper HA MET 35 - QG1 VAL 79 4.52 20 0.46 0.58 ++++++++++++++++++*+ peak 4264 Upper QE MET 35 - H ALA 89 4.94 7 0.15 0.26 + ++ + *++ peak 4330 Upper HA LEU 36 - HG LEU 36 3.41 10 0.14 0.35 + ++ + + + *+ ++ peak 3072 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.23 0.31 ++ + *++++ + ++++ peak 2793 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.57 0.70 +++++++++++++++++++* peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.42 0.53 +++++++++++++++++*++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.37 11 0.25 0.53 + + +++++ +*++ peak 455 Upper HA ALA 45 - H ARG 104 4.29 9 0.22 0.50 + + ++ +*+ ++ peak 9 Upper H THR 46 - QB GLU 105 5.24 19 0.26 0.35 +++++++*++++++ +++++ peak 2072 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.36 0.40 ++++++++++*+++++++++ peak 2479 Upper QQD LEU 47 - HA VAL 100 4.11 18 0.26 0.39 ++++++++++++++ * +++ peak 2171 Upper H PHE 50 - HA PRO 65 4.78 8 0.16 0.28 * + + + + ++ + peak 370 Upper QE PHE 50 - H VAL 98 5.03 11 0.22 0.48 + ++++++ * ++ + peak 1873 Upper HA ARG 54 - HD1 TRP 130 3.88 7 0.14 0.37 + + +* ++ + peak 312 Upper QD1 LEU 59 - QD TYR 95 4.86 8 0.20 0.65 + +++ + + + * peak 2219 Upper QD2 LEU 59 - QD TYR 95 4.86 7 0.15 0.57 + + + +* ++ peak 2198 Upper HA CYS 62 - QE TYR 95 3.63 6 0.12 0.53 + + + + *+ peak 506 Upper H ILE 63 - QG2 THR 115 5.43 16 0.26 0.47 ++++ ++++*+++++++ peak 990 Upper QG2 ILE 63 - H TYR 116 4.79 10 0.18 0.45 + ++++ *+ + + + peak 147 Upper HB3 LEU 76 - H MET 77 4.14 8 0.12 0.33 ++ + ++ + * + peak 91 Upper QQD LEU 76 - H MET 77 3.68 7 0.13 0.40 *++ + + + + peak 87 Upper QQG VAL 79 - HG LEU 87 3.21 9 0.21 0.57 ++ +++ + + +* peak 1818 Upper QG2 VAL 79 - HA GLU 83 4.52 20 0.43 0.56 ++*+++++++++++++++++ peak 4171 Upper HA THR 80 - H ASP 82 4.02 7 0.17 0.26 + +*+ + ++ peak 189 Upper H ASN 86 - QB ALA 89 4.19 9 0.14 0.35 ++ + ++* + + + peak 310 Upper QB ASN 86 - HB VAL 90 4.46 7 0.16 0.36 ++ * +++ + peak 1866 Upper H LEU 87 - HG LEU 87 4.30 15 0.20 0.32 +++++++ + +*++ ++ + peak 1819 Upper QQD LEU 87 - H TYR 95 4.89 20 0.54 0.83 ++++++++++++++++*+++ peak 2182 Upper HA ASP 88 - QD TYR 116 4.13 16 0.26 0.52 + +*+++++++ + +++ ++ peak 785 Upper HA TYR 95 - HB ILE 119 5.50 13 0.26 0.51 ++++ + ++++ *+ + + peak 1998 Upper H ARG 97 - QD1 ILE 119 5.11 13 0.21 0.33 ++ +++ +++ + ++*+ peak 1067 Upper HB VAL 100 - H GLY 101 3.56 6 0.10 0.34 + ++ + + * peak 968 Upper QD1 ILE 102 - HA ALA 112 4.68 8 0.19 0.31 + ++ +++ * + peak 853 Upper QQG VAL 103 - H ASP 106 5.03 14 0.23 0.38 ++++++ +++ + *+++ peak 1988 Upper H ARG 104 - H GLU 109 4.25 18 0.47 0.61 +++++++*+++++ ++ +++ peak 251 Upper H ASP 106 - H SER 108 4.31 18 0.64 1.49 +++++++++++++ *+ +++ peak 2020 Upper H ASN 107 - HD22 ASN 107 5.01 8 0.22 0.59 +++ +* ++ + peak 1770 Upper H ASN 107 - H SER 108 3.12 18 0.31 0.48 ++++*++++++++ ++ +++ peak 424 Upper H TYR 116 - QE TYR 116 4.83 7 0.15 0.43 + * + +++ + peak 663 Upper HD1 TRP 118 - QG1 ILE 119 4.06 20 0.67 0.76 +++++++++*++++++++++ peak 305 Upper HZ3 TRP 118 - H ILE 119 4.95 17 0.34 0.68 +++++*++++++ + ++++ peak 772 Upper HB ILE 119 - QD1 ILE 119 3.01 19 0.21 0.21 +++++*+++++++++++ ++ peak 2001 Upper HA TRP 130 - HD1 TRP 130 3.88 8 0.17 0.47 + ++ +++ + * peak 736 Upper QD PHE 132 - H GLU 134 4.54 6 0.21 0.59 + ++ + * + peak 182 Upper HA TRP 135 - HA LEU 138 4.40 20 0.35 0.46 ++++++++++++*+++++++ peak 4163 Upper H LEU 138 - QQD LEU 138 3.47 18 0.23 0.26 *++++++++++++++ +++ peak 3154 Upper H LEU 138 - QD2 LEU 138 3.98 18 0.21 0.28 +++ ++++++++ +++*+++ peak 998 Upper QE LYS 141 - HA ILE 144 4.19 18 0.26 0.63 +++++++ *+++++ +++++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 15 0.26 0.38 ++++++ * ++ +++++ + peak 2091 Upper QG2 THR 146 - QE PHE 147 4.17 20 0.30 0.42 +++++++++++++++*++++ peak 211 Upper QG2 THR 146 - H ILE 150 4.24 17 0.24 0.31 + ++ +++++++++++++* peak 1341 Upper QE PHE 147 - QE MET 151 3.68 20 0.28 0.48 ++++*+++++++++++++++ peak 4371 Upper QE MET 151 - HA GLU 152 3.44 19 0.30 0.39 +++++++++++++++++ *+ peak 4367 VdW HA VAL 20 - O LYS 114 2.30 11 0.19 0.26 + ++ ++ + ++ ++* VdW HA ASP 28 - CD PRO 29 2.60 20 0.30 0.31 +++++++++++++*++++++ VdW CG2 ILE 32 - C ILE 32 2.90 8 0.14 0.33 + + +++ + +* VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.30 +++++++++++*++++++++ VdW CG2 ILE 63 - C ILE 63 2.90 6 0.12 0.32 * + + ++ + VdW CD1 LEU 87 - N ASP 88 3.05 6 0.09 0.37 + + ++ + * VdW CG1 VAL 90 - C VAL 90 2.90 6 0.13 0.33 + ++* + + VdW CG1 VAL 103 - C VAL 103 2.90 6 0.17 0.26 + + + + +* VdW C ASN 107 - N GLU 109 2.95 7 0.19 0.22 + * ++ + ++ VdW O ASN 107 - N GLU 109 2.75 7 0.18 0.24 + * +++ + + VdW CG TRP 135 - C TRP 135 2.90 8 0.11 0.26 + *+ + ++ + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.30 ++++++++++++++++*+++ VdW CG2 THR 146 - C THR 146 2.90 12 0.21 0.26 + +++++ ++ * +++ Angle PSI ASN 33 -52.00 -32.00 8 3.90 10.07 ++ + ++ * + + Angle PSI THR 39 120.00 150.00 18 15.20 24.30 *++++++ +++ ++++++++ Angle PSI PRO 40 116.00 150.00 7 4.50 8.75 * +++ + ++ Angle PHI ILE 42 -128.00 -98.00 14 5.53 7.98 ++ +*++++++++ + + Angle PHI VAL 43 -130.00 -110.00 6 4.20 6.85 + + + +* + Angle PSI LEU 47 94.00 144.00 20 12.03 16.83 ++++++++++++++++*+++ Angle PSI CYS 62 148.00 170.00 8 3.87 10.02 +++ + + * ++ Angle PHI ILE 63 -151.00 -129.00 11 5.67 10.19 ++ + + + + +*+++ Angle PHI ASP 88 -73.00 -53.00 7 3.48 12.55 + ++*+ + + Angle PSI TYR 95 142.00 162.00 6 3.61 12.11 + + + * ++ Angle PHI GLU 96 -157.00 -125.00 8 4.70 13.38 + + ++ + + +* Angle PHI ASP 106 -81.00 -55.00 10 4.38 7.41 + ++ ++ ++ + * + Angle PHI SER 108 -88.00 -50.00 18 7.45 27.73 +++++++++++++ *+ +++ Angle PHI TRP 118 -103.00 -65.00 11 4.83 8.12 ++ *++++ + + ++ Angle PSI ARG 137 -51.00 -31.00 15 5.22 6.84 +++ ++++ +++ ++++ * Angle PHI LEU 138 -91.00 -71.00 16 5.53 7.03 +++ ++++ +++ ++*+ ++ Angle PSI PHE 147 -51.00 -31.00 18 6.94 8.58 ++++ ++++++++++ ++*+ Angle PHI LYS 149 -74.00 -54.00 7 5.49 8.54 + * + + +++ Angle PSI ILE 150 -52.00 -32.00 6 3.29 6.48 + + + * + + 68 violated distance constraints. 13 violated van der Waals constraints. 19 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.88 +/- 0.20 A (0.60..1.54 A; 20 structures) Average heavy atom RMSD to mean : 1.44 +/- 0.22 A (1.13..2.10 A; 20 structures)