Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 16.15 59 0.0419 0.71 9 23.1 0.41 8 2.4060 20.96 2 16.58 63 0.0429 0.70 11 24.1 0.34 7 2.1546 15.36 3 16.64 62 0.0408 0.70 14 23.0 0.38 11 2.8261 19.72 4 16.64 58 0.0419 0.74 11 24.4 0.37 7 2.5427 19.94 5 16.87 63 0.0429 0.69 8 24.8 0.36 12 2.4339 15.39 6 17.45 59 0.0413 0.73 19 24.8 0.46 8 2.3460 17.64 7 17.49 65 0.0428 0.69 12 24.6 0.39 12 2.5020 16.28 8 18.02 71 0.0432 0.67 12 25.4 0.38 13 2.6288 20.19 9 18.77 63 0.0443 0.82 17 25.7 0.41 9 2.6142 21.56 10 18.85 64 0.0443 1.07 13 26.8 0.45 14 2.4564 15.42 11 18.96 62 0.0407 0.59 24 28.1 0.48 13 2.7321 13.16 12 19.09 67 0.0437 0.71 16 26.2 0.59 12 2.4774 17.85 13 19.45 70 0.0439 0.68 19 26.8 0.59 11 2.5972 19.64 14 19.52 64 0.0443 0.69 16 28.0 0.43 10 2.7028 22.64 15 19.65 65 0.0418 0.71 25 30.1 0.46 13 2.5260 10.69 16 19.69 64 0.0432 1.04 21 28.1 0.56 12 2.6088 20.90 17 20.01 66 0.0438 0.72 20 26.1 0.47 11 2.7285 17.64 18 20.55 77 0.0472 0.75 15 24.6 0.30 12 3.2004 21.58 19 20.59 73 0.0451 0.67 18 30.2 0.42 10 2.5736 21.69 20 20.86 77 0.0462 0.70 15 29.3 0.38 11 2.8805 20.46 Ave 18.59 66 0.0433 0.74 16 26.2 0.43 11 2.5969 18.44 +/- 1.46 5 0.0016 0.11 5 2.1 0.08 2 0.2143 3.12 Min 16.15 58 0.0407 0.59 8 23.0 0.30 7 2.1546 10.69 Max 20.86 77 0.0472 1.07 25 30.2 0.59 14 3.2004 22.64 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 LEU 17 - H HIS 18 4.63 8 0.11 0.23 + * +++++ + peak 93 Upper HA HIS 18 - HD2 HIS 18 4.01 10 0.35 0.65 ++ *+ +++ +++ peak 493 Upper QB HIS 18 - H VAL 79 4.35 10 0.24 0.56 ++ ++ *++ + ++ peak 1486 Upper QB HIS 18 - QQG VAL 79 3.94 10 0.24 0.55 ++ ++ *++ +++ peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.50 12 0.34 0.60 ++++++ + + +++* peak 498 Upper HD2 HIS 18 - H SER 81 4.08 7 0.15 0.32 ++ ++ *+ + peak 495 Upper HE1 HIS 18 - QE LYS 114 3.38 13 0.26 0.49 +++++++ + +++*+ peak 14 Upper H VAL 20 - H GLY 78 5.04 6 0.15 0.75 + + + *++ peak 951 Upper HB2 PHE 21 - QG2 THR 115 4.08 19 0.38 0.49 +++++++++++ ++++++*+ peak 2644 Upper QD PHE 21 - H GLY 73 4.17 17 0.28 0.47 +++ + +++++++ +++++* peak 1907 Upper QD PHE 21 - H VAL 75 4.55 9 0.19 0.35 ++ +++ +* + + peak 677 Upper H VAL 22 - QG2 VAL 22 3.68 8 0.12 0.36 ++++ + *+ + peak 1497 Upper QD PHE 26 - QB MET 35 4.02 9 0.20 0.33 + ++ *++ ++ + peak 757 Upper HA PRO 29 - QD1 ILE 32 3.76 12 0.25 0.52 *+++++ ++++ + + peak 2993 Upper QD1 ILE 32 - H LEU 36 4.90 6 0.15 0.30 ++ + ++ * peak 4203 Upper H ASN 33 - HB3 ASN 33 3.30 11 0.21 0.29 +++++ * ++ +++ peak 340 Upper H ASN 33 - QQD LEU 36 4.22 18 0.34 0.55 + ++++ +++++++++++*+ peak 351 Upper QB ASN 33 - H ARG 38 3.62 12 0.25 0.62 ++++ ++ ++ ++* + peak 594 Upper HA MET 35 - QG1 VAL 79 4.52 6 0.19 0.33 ++ + + +* peak 4264 Upper HA MET 35 - QQG VAL 79 3.98 12 0.22 0.29 +++++* + + + +++ peak 4265 Upper HA MET 35 - QG2 VAL 79 4.52 7 0.19 0.33 + ++*+ + + peak 4265 Upper H LEU 36 - HG LEU 36 3.92 6 0.13 0.43 + ++ * ++ peak 1192 Upper HA LEU 36 - HG LEU 36 3.41 6 0.12 0.34 +* ++ ++ peak 3072 Upper QG2 THR 39 - HD3 PRO 40 3.79 8 0.15 0.26 + + +* + +++ peak 3172 Upper H ILE 42 - QG2 ILE 42 3.48 18 0.28 0.34 +++++ +*++++++++ +++ peak 55 Upper H ILE 42 - QG1 VAL 43 4.46 8 0.20 0.33 ++ + + + ++ * peak 2047 Upper H ILE 42 - QG2 VAL 43 4.46 7 0.17 0.32 + + + *+ + + peak 2160 Upper HA ILE 42 - QQG VAL 75 3.65 20 0.48 0.56 +++++++++++++++++++* peak 2793 Upper HA ILE 42 - QG1 VAL 75 4.20 13 0.27 0.47 ++ +++++ *+ + + ++ peak 2793 Upper HA ILE 42 - QG2 VAL 75 4.20 20 0.67 1.07 +++++++++*++++++++++ peak 2839 Upper HA ILE 42 - H MET 77 3.83 12 0.23 0.36 + ++*+++ ++ ++ + peak 2158 Upper QG2 ILE 42 - H LYS 74 4.31 20 0.35 0.45 ++++++++++++++*+++++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.51 0.70 +*++++++++++++++++++ peak 3258 Upper H VAL 43 - HA LEU 76 4.02 19 0.58 0.74 +++*+++++ ++++++++++ peak 2159 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.51 0.60 +++++++++++++++*++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.21 15 0.30 0.61 ++++*++ ++++++ ++ peak 455 Upper H THR 46 - QG2 THR 46 3.58 11 0.17 0.24 ++ +++ +++ * ++ peak 500 Upper QQD LEU 47 - HA VAL 100 4.11 7 0.16 0.25 + ++*+ + + peak 2171 Upper HB2 PRO 48 - HA GLU 70 4.56 7 0.17 0.24 + + ++ *++ peak 4406 Upper H GLN 51 - QG GLN 51 3.86 12 0.23 0.34 +++ + + ++++ + + * peak 1170 Upper HA PHE 53 - QE PHE 53 4.38 6 0.16 0.25 +* + + + + peak 680 Upper H LEU 59 - HG LEU 59 3.67 16 0.33 0.82 +++++++* ++++ ++++ peak 113 Upper QD2 LEU 59 - QD TYR 95 4.86 15 0.29 0.52 ++++ ++ + ++*+++++ peak 2198 Upper H ILE 63 - QG2 THR 115 5.23 15 0.26 0.36 ++++*+++ + + + ++++ peak 990 Upper QG2 ILE 63 - H TYR 116 4.62 20 0.38 0.54 ++++++++++++*+++++++ peak 147 Upper HA GLU 67 - H GLY 69 4.33 11 0.22 0.40 + +++ * +++++ + peak 636 Upper H GLY 69 - H GLU 70 3.99 11 0.19 0.41 ++ + ++ ++++ * + peak 638 Upper HA2 GLY 69 - H GLU 70 3.15 8 0.16 0.42 + + ++ + + +* peak 435 Upper H GLU 70 - HB2 GLU 70 3.78 8 0.11 0.24 + + *+ + + + + peak 2153 Upper HA LEU 76 - QQD LEU 76 3.00 6 0.10 0.35 + ++ ++* peak 4017 Upper QB LEU 76 - H MET 77 3.27 12 0.16 0.29 ++++* +++ + + ++ peak 91 Upper HB2 LEU 76 - H MET 77 3.98 6 0.11 0.28 +* ++ + + peak 89 Upper HB3 LEU 76 - H MET 77 3.98 7 0.13 0.41 + + ++ +*+ peak 91 Upper QQD LEU 76 - H MET 77 3.56 12 0.22 0.46 +++++ +++ * + ++ peak 87 Upper QQG VAL 79 - HG LEU 87 3.21 8 0.16 0.48 + + * ++ + ++ peak 1818 Upper QG2 VAL 79 - H THR 80 3.90 12 0.20 0.33 + ++++++ + + +*+ peak 870 Upper HA THR 80 - H ASP 82 3.87 13 0.21 0.25 ++ ++++ +++ ++*+ peak 189 Upper HA GLU 83 - HD22 ASN 86 4.60 8 0.20 0.51 + * + ++ ++ + peak 1644 Upper QD2 LEU 87 - QE TYR 116 4.10 8 0.18 0.50 * + ++ + + ++ peak 527 Upper HA ASP 88 - QD TYR 116 4.08 9 0.20 0.36 + ++ ++* + ++ peak 785 Upper HB VAL 98 - H THR 115 4.85 19 0.27 0.39 +++++++++ +*++++++++ peak 1919 Upper H ILE 102 - HB ILE 102 3.57 19 0.27 0.29 ++ +++++++++++++++*+ peak 579 Upper QD1 ILE 102 - HA ALA 112 4.68 14 0.21 0.30 + ++ +*+++++++++ peak 853 Upper QQG VAL 103 - H ASP 106 4.85 20 0.40 0.50 ++++++++++++++++++*+ peak 1988 Upper H ARG 104 - H GLU 109 4.10 19 0.43 0.55 ++ +++++*+++++++++++ peak 251 Upper QB ARG 104 - H SER 108 4.21 16 0.36 0.50 +*+++++ +++++++ + + peak 606 Upper H ASN 107 - H SER 108 3.23 20 0.57 0.69 ++*+++++++++++++++++ peak 603 Upper H GLU 109 - H LYS 110 4.15 19 0.34 0.41 ++ ++++*++++++++++++ peak 2148 Upper HB2 GLU 109 - H LYS 110 4.10 7 0.19 0.36 ++ + + * + + peak 4151 Upper H TYR 116 - QE TYR 116 4.78 12 0.21 0.39 ++ ++ *+++++++ peak 663 Upper HA TRP 130 - HD1 TRP 130 3.84 6 0.14 0.52 + + *+ + + peak 736 Upper HZ3 TRP 130 - QD PHE 132 3.47 7 0.15 0.32 + ++ + + *+ peak 153 Upper QD PHE 132 - H GLU 134 4.38 14 0.23 0.32 ++++++ *++++ + ++ peak 182 Upper H LEU 138 - QD1 LEU 138 3.83 6 0.07 0.30 + + * +++ peak 3154 Upper QE LYS 141 - HA ILE 144 4.19 17 0.24 0.30 ++++++++ *+ +++++ ++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.36 0.38 ++++++++*+++++++++++ peak 2091 Upper QG2 THR 146 - H ILE 150 4.08 8 0.19 0.21 + + + + + *+ + peak 1341 Upper QE PHE 147 - HB ILE 150 4.14 10 0.21 0.25 + + ++ * +++ + + peak 783 Upper H ASP 172 - H GLN 173 4.10 10 0.11 0.22 + *+ ++ + ++ ++ peak 42 VdW CG1 VAL 22 - C VAL 22 2.90 6 0.09 0.26 ++ + + + * VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 ++++++++++*+++++++++ VdW O ASN 33 - CA ASP 37 2.90 12 0.22 0.30 ++ + * +++++++ + VdW O ASN 33 - HA ASP 37 2.30 8 0.16 0.35 + +++++* + VdW O LEU 36 - CB ASP 37 2.90 10 0.22 0.59 ++++*++++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.26 0.30 ++++++++++++++*+++++ VdW HA ILE 42 - O VAL 75 2.30 20 0.37 0.48 ++++++++++*+++++++++ VdW O ASN 120 - C LYS 121 2.80 10 0.17 0.31 + * + + + ++ +++ VdW HA ASP 123 - CD PRO 124 2.60 8 0.15 0.28 *+ ++++ + + VdW CG TRP 135 - C TRP 135 2.90 10 0.19 0.25 + + +* ++ ++ + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.28 0.29 +++++++++++++++*++++ Angle PSI LEU 17 123.00 153.00 7 3.46 6.76 ++ + + * + + Angle PHI VAL 34 -81.00 -61.00 10 5.55 10.56 + ++++++*+ + Angle PHI LEU 36 -115.00 -83.00 8 4.01 8.64 ++ +++ + * + Angle PSI THR 39 120.00 150.00 20 17.57 22.64 +++++++++++++*++++++ Angle PSI PRO 40 116.00 150.00 16 6.40 10.51 +*++++++ + +++++ ++ Angle PHI ILE 42 -128.00 -98.00 9 4.28 7.66 ++ ++ + ++ + * Angle PHI VAL 43 -130.00 -110.00 19 6.75 9.23 ++*+++++++++++ +++++ Angle PSI LEU 47 94.00 144.00 20 10.54 15.42 +++++++++*++++++++++ Angle PSI CYS 62 148.00 170.00 13 6.55 12.55 + + ++++*+++ ++ + Angle PHI ILE 63 -151.00 -129.00 15 6.74 12.48 +++ *+++++++ +++ + Angle PSI VAL 75 117.00 149.00 6 2.80 7.39 ++* + ++ Angle PSI ASN 120 -9.00 11.00 11 5.23 9.96 + + + + ++ ++*++ 79 violated distance constraints. 11 violated van der Waals constraints. 12 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.65 +/- 0.09 A (0.50..0.81 A; 20 structures) Average heavy atom RMSD to mean : 1.19 +/- 0.10 A (1.04..1.42 A; 20 structures)