Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.63 45 0.0326 0.58 8 21.2 0.33 12 1.9579 8.18 2 11.91 42 0.0324 0.63 11 20.5 0.39 11 2.0860 9.13 3 13.56 47 0.0330 0.61 18 25.6 0.37 9 1.9960 11.53 4 13.96 47 0.0338 0.57 15 24.5 0.44 12 2.1155 10.13 5 14.44 53 0.0355 0.58 14 25.7 0.45 10 2.0406 9.16 6 14.94 49 0.0371 0.81 16 25.7 0.34 6 1.8969 9.52 7 15.24 47 0.0349 0.59 20 26.7 0.45 8 2.0422 9.54 8 15.43 56 0.0374 1.04 13 26.9 0.43 11 2.0044 8.64 9 15.53 63 0.0370 0.60 14 25.4 0.41 14 2.4217 13.80 10 15.57 60 0.0377 0.65 15 25.9 0.47 16 2.3470 10.64 11 15.93 61 0.0386 0.81 19 26.6 0.39 11 2.0674 8.13 12 17.35 55 0.0361 0.56 28 32.1 0.41 14 2.1957 10.58 13 17.45 58 0.0415 1.26 16 27.2 0.38 10 2.1105 9.16 14 18.42 63 0.0418 0.76 21 27.0 0.31 20 2.7990 16.72 15 18.87 65 0.0428 0.67 22 28.8 0.40 10 1.9318 8.59 16 18.97 49 0.0343 0.62 13 21.8 0.40 14 4.9867 38.54 17 19.17 52 0.0358 0.87 9 22.6 0.30 13 4.8754 35.52 18 19.36 67 0.0417 0.80 24 30.0 0.46 9 2.0718 14.58 19 19.42 47 0.0345 0.59 15 22.6 0.42 12 4.9301 35.82 20 19.64 59 0.0420 0.80 25 29.0 0.45 11 2.3170 12.80 Ave 16.34 54 0.0370 0.72 17 25.8 0.40 12 2.5597 14.54 +/- 2.47 7 0.0033 0.18 5 2.9 0.05 3 1.0161 9.55 Min 11.63 42 0.0324 0.56 8 20.5 0.30 6 1.8969 8.13 Max 19.64 67 0.0428 1.26 28 32.1 0.47 20 4.9867 38.54 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.97 12 0.18 0.36 +++ *+++ ++ ++ + peak 3088 Upper QD2 LEU 17 - H HIS 18 4.64 6 0.12 0.22 * +++ ++ peak 93 Upper QD2 LEU 17 - HA3 GLY 78 3.97 12 0.22 0.44 +*+ ++++ ++ ++ + peak 527 Upper HE1 HIS 18 - HA SER 81 4.29 15 0.23 0.38 +++ ++*++ ++++ ++ + peak 808 Upper HE1 HIS 18 - QE LYS 114 3.39 17 0.31 0.49 ++++++*+++++++ ++ + peak 14 Upper H VAL 20 - H GLY 78 5.06 10 0.19 0.35 + + + ++++ +* + peak 951 Upper H PHE 21 - HB3 LYS 114 5.11 11 0.23 0.39 + +++ ++*++ ++ peak 1916 Upper QD PHE 21 - H LEU 47 4.58 15 0.26 0.34 ++ ++++ *+++++ +++ peak 667 Upper QD PHE 21 - QG2 ILE 63 4.05 10 0.23 0.58 ++ +++ *+ +++ peak 760 Upper QD PHE 21 - QQG VAL 71 3.47 18 0.28 0.54 ++++ ++++++++ +++*++ peak 3330 Upper QD PHE 21 - H GLY 73 4.19 6 0.21 0.75 +++ + + * peak 1907 Upper QD PHE 26 - QE MET 35 4.00 6 0.17 0.52 + * + + + + peak 789 Upper H GLN 27 - QG GLN 27 3.68 8 0.13 0.29 ++++ + * ++ peak 1045 Upper HA PRO 29 - QD1 ILE 32 3.77 12 0.19 0.38 + + + +*++ +++ ++ peak 2993 Upper QG2 THR 39 - HD3 PRO 40 3.79 19 0.39 0.57 +++++++++++++ +++++* peak 3172 Upper QG PRO 40 - H GLU 41 4.19 15 0.21 0.23 ++*+++++++ +++++ peak 233 Upper H ILE 42 - QG2 ILE 42 3.49 20 0.33 0.40 +++++++++++++++*++++ peak 55 Upper H ILE 42 - QG2 VAL 43 4.47 14 0.22 0.26 + +++ ++++*++ +++ peak 2160 Upper HA ILE 42 - HB VAL 75 4.48 14 0.23 0.40 + + ++++ ++++*+ + + peak 2836 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.25 0.36 ++ ++ ++ + ++++ *+ peak 2793 Upper QG2 ILE 42 - H LYS 74 4.32 20 0.40 0.57 +++++++++++++++++*++ peak 2011 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.48 0.59 +++++++++++++++++++* peak 2946 Upper QQG VAL 43 - H ASP 106 4.02 16 0.25 0.42 + + ++*++++++ +++++ peak 455 Upper QG2 VAL 43 - H ASP 106 4.91 15 0.22 0.29 +++++ ++++*++++ + peak 1988 Upper HA ALA 45 - H VAL 103 4.20 12 0.20 0.26 ++ ++ + + ++* ++ + peak 4628 Upper QB ALA 45 - H ARG 104 3.85 8 0.18 0.34 + + + *+++ + peak 2028 Upper H THR 46 - QD PRO 48 4.44 15 0.21 0.25 ++++ +*++++++++ + peak 308 Upper H PHE 50 - H GLU 70 4.21 20 0.33 0.40 ++++++*+++++++++++++ peak 359 Upper QD PHE 50 - H VAL 64 4.43 7 0.17 0.33 + ++ + * ++ peak 657 Upper QE PHE 50 - QG PRO 65 3.79 6 0.15 0.40 ++++ * + peak 714 Upper QE PHE 50 - H VAL 98 4.86 11 0.22 0.40 ++++ + ++ + ++ * peak 1873 Upper H GLN 51 - QG GLN 51 3.88 15 0.21 0.31 +++ *+ +++++ +++++ peak 1170 Upper H LEU 59 - HG LEU 59 3.69 8 0.19 0.59 + + ++ + ++ * peak 113 Upper H ILE 63 - QG MET 117 4.21 6 0.10 0.35 *+ + ++ + peak 984 Upper QG2 ILE 63 - H TYR 116 4.64 9 0.19 0.42 + ++ ++*++ + peak 2193 Upper HA GLU 67 - H GLY 69 4.35 11 0.21 0.39 ++++ *++ + ++ + peak 636 Upper H GLY 69 - H GLU 70 4.01 20 0.47 0.51 ++++++++++++*+++++++ peak 638 Upper H GLU 70 - H VAL 71 3.95 17 0.21 0.27 ++++++*+++++ ++++ + peak 442 Upper QB LEU 76 - H MET 77 3.28 9 0.16 0.29 ++++ ++* ++ peak 91 Upper HB2 LEU 76 - H MET 77 4.00 10 0.18 0.29 ++++ + + *+ ++ peak 89 Upper QQD LEU 76 - H MET 77 3.57 10 0.23 0.50 + + + + +*++++ peak 87 Upper HA THR 80 - H ASP 82 3.88 7 0.19 0.22 +* ++ ++ + peak 189 Upper HA GLU 83 - QD2 ASN 86 3.92 7 0.10 0.31 +++ ++ * + peak 1644 Upper QB ASN 86 - HB VAL 90 4.47 19 0.34 0.44 +++++++++ +++++++*++ peak 1866 Upper HD21 ASN 86 - HB VAL 90 4.54 7 0.13 0.39 + ++* + + + peak 2125 Upper QD2 LEU 87 - QE TYR 116 4.11 15 0.28 0.42 + * +++++++++++++ peak 527 Upper HA ASP 88 - QD TYR 116 4.10 10 0.18 0.36 ++++ + ++ * + + peak 785 Upper QB ALA 89 - H GLY 92 4.68 7 0.12 0.42 +++ + +* + peak 1529 Upper QG1 VAL 98 - H THR 115 4.18 19 0.39 0.60 ++++++++*+++++++++ + peak 552 Upper QG2 VAL 98 - HG2 MET 117 4.31 6 0.09 0.49 + +* ++ + peak 3399 Upper H ILE 102 - HB ILE 102 3.58 20 0.29 0.33 ++++++++++++*+++++++ peak 579 Upper QG1 ILE 102 - H ALA 112 4.10 10 0.16 0.25 + +++ ++ + * + + peak 31 Upper H ARG 104 - H GLU 109 4.11 20 0.54 0.72 +++++++++++++++++*++ peak 251 Upper H ASN 107 - H SER 108 3.24 20 0.58 1.04 +++++++*++++++++++++ peak 603 Upper HB2 GLU 109 - H LYS 110 4.11 19 0.34 0.42 ++*+++ +++++++++++++ peak 4151 Upper QG2 THR 115 - H TYR 116 3.75 12 0.26 0.52 ++++ + + ++++*+ peak 143 Upper HA MET 126 - QE MET 126 4.34 6 0.15 0.47 + *+ + + + peak 4391 Upper QD PHE 132 - H GLU 134 4.39 18 0.27 0.76 +++ + +++++++*++++++ peak 182 Upper QE LYS 141 - HA ILE 144 4.19 16 0.21 0.27 +*+++ ++++++++ ++ + peak 2844 Upper QE PHE 147 - HB ILE 150 4.16 12 0.21 0.41 ++ + + + +* +++++ peak 783 VdW HG LEU 17 - HA2 GLY 78 2.00 9 0.13 0.32 +++ ++++ *+ VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.31 +++++++++++++*++++++ VdW HA THR 39 - CD PRO 40 2.60 8 0.18 0.26 + ++++* + + VdW CB TYR 60 - CD PRO 61 3.20 6 0.14 0.40 +++ + + * VdW HA VAL 64 - CD PRO 65 2.60 7 0.18 0.24 ++ +*+ + + VdW CG1 VAL 90 - C VAL 90 2.90 19 0.27 0.31 ++++ ++++++++++*++++ VdW C ASN 107 - N GLU 109 2.95 10 0.19 0.21 + *+ ++++++ + VdW C ASN 107 - H GLU 109 2.45 18 0.21 0.25 +++++*+ +++++++++ ++ VdW N THR 115 - CG2 THR 115 2.85 8 0.17 0.23 ++ ++++*+ VdW O ASN 120 - C LYS 121 2.80 13 0.25 0.47 ++++ ++ * ++++++ VdW HA ASP 123 - CD PRO 124 2.60 10 0.17 0.31 + ++ + + + + *++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.26 0.27 ++++++++++++++++*+++ VdW O HIS 167 - C VAL 168 2.80 7 0.09 0.34 + * ++ + + + Angle PSI LEU 17 123.00 153.00 10 4.21 7.34 +++ ++++ *+ + Angle PHI VAL 34 -81.00 -61.00 17 6.74 9.52 +++ +* ++++++++++++ Angle PHI SER 44 -115.00 -77.00 12 5.50 7.91 + + * ++++++++ + Angle PSI LEU 47 94.00 144.00 17 6.91 14.58 +++++ + ++++++++*++ Angle PSI CYS 62 148.00 170.00 9 4.11 10.58 + + + ++* + ++ Angle PHI GLU 70 -160.00 -110.00 19 5.73 6.78 +++*++++++++ +++++++ Angle PSI GLY 92 -48.00 -18.00 13 10.54 38.54 + +++ ++ + ++*+++ Angle PHI ASN 93 -85.00 -59.00 16 10.05 33.41 +++++ ++++ + ++*+++ Angle PSI MET 117 116.00 154.00 6 3.90 6.23 + ++ * + + Angle PHI TRP 118 -129.00 -69.00 7 4.94 10.64 ++ + *++ + Angle PSI ASN 120 -9.00 11.00 13 5.94 8.62 *++ + + +++++++ + Angle PSI PHE 143 -53.00 -33.00 11 4.13 7.63 +* + +++++ ++ + 60 violated distance constraints. 12 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.84 +/- 0.30 A (0.53..1.68 A; 20 structures) Average heavy atom RMSD to mean : 1.28 +/- 0.26 A (1.03..1.98 A; 20 structures)