Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.97 36 0.0273 0.42 8 17.0 0.31 10 2.2094 12.02 2 10.81 43 0.0284 0.47 10 18.4 0.32 10 2.2097 11.90 3 10.98 43 0.0281 0.47 11 18.8 0.36 9 2.2555 11.67 4 11.18 44 0.0293 0.59 10 18.9 0.33 12 2.1438 11.89 5 11.28 47 0.0281 0.52 13 19.7 0.34 7 2.1678 14.87 6 11.51 40 0.0285 0.49 12 19.3 0.40 12 2.3126 11.87 7 11.52 52 0.0297 0.49 9 19.2 0.34 13 2.3561 12.02 8 11.57 50 0.0298 0.47 9 18.8 0.35 10 2.2564 11.72 9 11.58 49 0.0294 0.52 9 19.6 0.35 14 2.2746 12.02 10 11.73 48 0.0295 0.60 13 20.3 0.36 11 2.2125 11.86 11 11.76 36 0.0301 0.79 10 19.6 0.31 13 2.3294 11.84 12 11.78 51 0.0306 0.47 9 18.5 0.30 11 2.3684 13.82 13 11.82 51 0.0299 0.47 8 19.8 0.35 13 2.3785 11.41 14 11.83 47 0.0292 0.49 13 20.7 0.37 11 2.1303 10.82 15 11.92 50 0.0295 0.46 11 19.8 0.32 12 2.3975 13.21 16 11.94 52 0.0296 0.42 10 21.7 0.37 12 2.2135 11.28 17 12.00 49 0.0317 0.79 7 19.6 0.31 15 2.2614 9.03 18 12.02 51 0.0292 0.52 12 20.4 0.40 14 2.3361 11.23 19 12.09 55 0.0308 0.44 9 19.5 0.34 12 2.2818 10.70 20 12.10 46 0.0310 0.52 8 19.7 0.31 12 2.2856 14.11 Ave 11.57 47 0.0295 0.52 10 19.5 0.34 12 2.2691 11.96 +/- 0.51 5 0.0010 0.10 2 1.0 0.03 2 0.0759 1.25 Min 9.97 36 0.0273 0.42 7 17.0 0.30 7 2.1303 9.03 Max 12.10 55 0.0317 0.79 13 21.7 0.40 15 2.3975 14.87 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG GLN 16 - H LEU 17 3.98 8 0.13 0.33 ++ +++ ++ * peak 3168 Upper H LEU 17 - H HIS 18 4.27 20 0.23 0.30 +*++++++++++++++++++ peak 163 Upper HA LEU 17 - H SER 81 4.31 18 0.26 0.34 +++++ ++++++++*++ ++ peak 491 Upper QD1 LEU 17 - HA3 GLY 78 3.97 12 0.21 0.42 + ++ +++ +++++ * peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 12 0.18 0.34 * ++ +++ +++++ + peak 527 Upper HD2 HIS 18 - H VAL 79 4.10 20 0.36 0.46 ++++++++++++++*+++++ peak 495 Upper QB ASN 19 - HB VAL 75 3.94 16 0.24 0.42 +++ +++*+ ++++++++ peak 125 Upper QD2 ASN 19 - QB MET 77 4.20 7 0.12 0.30 + + +* + + + peak 2132 Upper H PHE 21 - HB3 LYS 114 5.12 6 0.13 0.28 + + + + + * peak 1916 Upper QD PHE 21 - QQG VAL 71 3.47 17 0.25 0.39 ++++++*++ ++ +++ +++ peak 3330 Upper QD PHE 21 - H GLY 73 4.20 6 0.19 0.26 + + + +* + peak 1907 Upper H VAL 34 - QQD LEU 36 4.91 17 0.24 0.39 +++++++ +++*+++ +++ peak 1947 Upper QE MET 35 - HB2 ASN 86 4.61 10 0.17 0.43 + +++ +++ ++ * peak 1864 Upper HA ASP 37 - H ARG 38 3.21 19 0.33 0.35 +++++++++*++++++ +++ peak 600 Upper HA ARG 38 - HB THR 39 4.16 20 0.28 0.32 +++++++++++++++*++++ peak 238 Upper H THR 39 - HA PRO 40 4.30 20 0.33 0.38 +++++++++++*++++++++ peak 569 Upper H ILE 42 - QG2 ILE 42 3.50 19 0.28 0.32 +++++++++++++++*+++ peak 55 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.19 0.29 + + +++++ +* +++ + peak 2793 Upper QG2 ILE 42 - H LYS 74 4.33 15 0.26 0.38 +++++ ++ + +++*+++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.55 20 0.27 0.32 +++++++++++++++++++* peak 3258 Upper HB VAL 43 - H VAL 75 4.85 20 0.29 0.36 +++++++++++++++++++* peak 2552 Upper QB ALA 45 - HB THR 46 4.48 15 0.23 0.36 ++++ + + ++++++ +*+ peak 3542 Upper QB ALA 45 - H MET 111 4.72 12 0.22 0.37 + ++ +*++ +++++ peak 3761 Upper H PHE 50 - HB VAL 71 4.05 18 0.28 0.39 +++*+++++++ +++++++ peak 1731 Upper HB2 PHE 50 - HB ILE 63 5.47 10 0.23 0.42 + ++ + + + *++ + peak 1566 Upper QG2 ILE 63 - H TYR 116 4.65 16 0.22 0.33 +++++* ++++ +++ +++ peak 2193 Upper H GLU 70 - HB2 GLU 70 3.79 19 0.22 0.24 +++ ++++++++*+++++++ peak 2153 Upper H GLU 70 - H VAL 71 3.95 18 0.21 0.22 +++ ++++++ ++++++++* peak 442 Upper H MET 77 - QE MET 77 4.16 17 0.26 0.42 +++++++ + ++++ *++++ peak 4340 Upper HA VAL 79 - H LEU 84 4.70 11 0.21 0.32 +* + ++ +++++ + peak 3896 Upper HA GLU 83 - HD22 ASN 86 4.63 13 0.24 0.43 + + +++ ++*+ ++ ++ peak 2212 Upper H LEU 84 - HG LEU 84 4.32 10 0.18 0.26 ++ + ++ ++ ++ * peak 202 Upper H GLU 85 - HB2 ASN 86 5.21 7 0.16 0.52 + + ++ + *+ peak 1889 Upper H ASN 86 - HG LEU 87 4.06 8 0.18 0.29 ++ + ++ ++* peak 310 Upper HA LEU 87 - QD1 LEU 87 3.39 20 0.42 0.52 ++++*+++++++++++++++ peak 2178 Upper HA ARG 97 - H MET 117 4.10 7 0.19 0.23 + + + + ++ * peak 2019 Upper QG1 VAL 98 - HG2 MET 117 4.30 11 0.19 0.38 + + +++ +++ * ++ peak 915 Upper H GLY 101 - HA ALA 112 4.95 8 0.18 0.28 + + + ++ +* + peak 974 Upper H ILE 102 - HB ILE 102 3.58 12 0.21 0.26 ++ +++++ +++ *+ peak 579 Upper QD1 ILE 102 - HG2 MET 111 3.98 13 0.20 0.26 *+ ++++++ ++++ + peak 3256 Upper QQG VAL 103 - H SER 108 3.93 20 0.35 0.47 +++++++++++*++++++++ peak 609 Upper H ARG 104 - H GLU 109 4.12 20 0.32 0.44 +++++*++++++++++++++ peak 251 Upper H GLU 109 - HB3 GLU 109 3.32 20 0.27 0.28 +++++*++++++++++++++ peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 14 0.23 0.31 *+ ++ ++ +++ +++ ++ peak 2031 Upper HG3 MET 111 - H ALA 112 4.43 20 0.30 0.37 *+++++++++++++++++++ peak 848 Upper HZ3 TRP 118 - H ILE 119 4.80 20 0.27 0.32 ++++++++++++++*+++++ peak 772 Upper H ASN 120 - QB ALA 122 4.85 20 0.43 0.49 +++++++++++++*++++++ peak 3294 Upper HA LYS 141 - QD1 ILE 144 4.10 11 0.15 0.25 + +++ + * + + +++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.32 16 0.21 0.30 +++++++ + *+++ ++++ peak 2091 Upper HA PHE 147 - QE PHE 147 3.84 20 0.25 0.27 +++++++*++++++++++++ peak 214 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 ++++++++++++++*+++++ VdW CG2 ILE 32 - C ILE 32 2.90 17 0.22 0.25 +*+++++++++ ++++++ VdW N LEU 36 - HG LEU 36 2.45 16 0.20 0.34 ++++*++ +++ ++++ ++ VdW O LEU 36 - CB ASP 37 2.90 19 0.26 0.37 +++++++++++++++* +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++++* VdW CG1 VAL 79 - O VAL 79 2.90 6 0.18 0.24 + ++* + + VdW O ARG 104 - O ASN 107 2.60 20 0.33 0.37 +++++++++++++*++++++ VdW O ASN 120 - C LYS 121 2.80 19 0.28 0.33 +++*++++ +++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 13 0.23 0.31 +++++ *++++ + + + Angle PSI HIS 18 139.00 159.00 12 5.23 7.75 ++ + + + ++*+ ++ + Angle PSI VAL 34 -51.00 -31.00 16 5.43 7.18 ++++ ++++++ +++* ++ Angle PSI MET 35 -35.00 -15.00 20 10.30 11.47 +++++++*++++++++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.90 11.49 +++++++++++*++++++++ Angle PSI LEU 36 -34.00 10.00 19 11.51 14.87 ++++*+++++++++++ +++ Angle PSI SER 44 123.00 143.00 8 4.72 5.49 + ++ + ++ * + Angle PSI LEU 47 94.00 144.00 12 5.73 8.20 + + +++++ +*+++ Angle PSI CYS 62 148.00 170.00 17 6.49 8.15 +++++++*+++ +++ +++ Angle PHI ILE 63 -151.00 -129.00 19 6.95 8.20 +++++++*+++++++ ++++ Angle PHI SER 108 -88.00 -50.00 6 4.31 5.83 ++ + + + * Angle PSI MET 117 116.00 154.00 14 5.74 9.40 + ++ ++ ++++++*++ Angle PHI TRP 118 -129.00 -69.00 17 6.79 8.61 ++++++*+ +++++++++ Angle PSI ASN 120 -9.00 11.00 19 6.07 7.38 ++++ ++++++++++++++* 50 violated distance constraints. 13 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.40 +/- 0.12 A (0.20..0.83 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.11 A (0.81..1.20 A; 20 structures)