Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.59 38 0.0262 0.43 7 16.9 0.41 9 2.1955 11.22 2 9.66 40 0.0254 0.46 11 18.1 0.43 11 2.0608 11.90 3 9.78 36 0.0260 0.46 9 17.6 0.39 10 2.1376 10.51 4 9.81 34 0.0252 0.36 12 18.4 0.38 8 2.1199 11.64 5 9.95 36 0.0266 0.56 10 18.3 0.36 9 2.2149 14.89 6 10.28 34 0.0261 0.42 12 19.0 0.38 10 2.1618 11.23 7 10.32 37 0.0270 0.57 9 18.8 0.42 10 2.1635 11.81 8 10.40 41 0.0269 0.49 9 18.3 0.38 11 2.2648 11.19 9 10.42 38 0.0273 0.47 10 17.6 0.40 12 2.2080 11.15 10 10.43 37 0.0267 0.57 14 19.4 0.41 9 2.1239 12.28 11 10.47 44 0.0271 0.45 10 18.7 0.35 12 2.3201 14.20 12 10.55 39 0.0274 0.45 11 18.8 0.36 11 2.2864 13.95 13 10.57 43 0.0275 0.43 11 18.5 0.38 7 2.1553 13.82 14 10.61 40 0.0265 0.39 16 19.1 0.43 8 2.0943 10.73 15 10.70 39 0.0283 0.60 9 18.8 0.37 12 2.2513 10.74 16 10.74 40 0.0277 0.50 10 19.1 0.37 9 2.1365 10.73 17 10.80 36 0.0273 0.59 12 19.9 0.43 9 2.0782 14.50 18 10.86 40 0.0289 0.82 9 17.6 0.40 10 2.1504 11.47 19 10.88 43 0.0280 0.55 11 18.7 0.37 9 2.2180 11.93 20 10.90 42 0.0269 0.43 13 18.9 0.44 9 2.1649 10.78 Ave 10.39 39 0.0269 0.50 11 18.5 0.39 10 2.1753 12.03 +/- 0.41 3 0.0009 0.10 2 0.7 0.03 1 0.0675 1.38 Min 9.59 34 0.0252 0.36 7 16.9 0.35 7 2.0608 10.51 Max 10.90 44 0.0289 0.82 16 19.9 0.44 12 2.3201 14.89 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 17 - H HIS 18 4.26 20 0.23 0.25 ++++++++++++++++++*+ peak 163 Upper QD1 LEU 17 - HA3 GLY 78 3.97 8 0.12 0.31 + ++ +* + + + peak 3088 Upper QQD LEU 17 - H SER 81 3.95 7 0.12 0.29 ++ ++ ++ * peak 2788 Upper QD2 LEU 17 - HA3 GLY 78 3.97 8 0.11 0.32 + ++ +* + + + peak 527 Upper QB HIS 18 - H VAL 79 4.37 6 0.18 0.23 + +* + ++ peak 1486 Upper QB ASN 19 - HB VAL 75 3.94 11 0.20 0.37 ++ + + + ++ + + +* peak 125 Upper QD2 ASN 19 - QB MET 77 4.19 11 0.16 0.25 ++ + +++ ++ +* + peak 2132 Upper H PHE 21 - HB3 LYS 114 5.11 7 0.12 0.25 ++ +* + + + peak 1916 Upper QD PHE 21 - QQG VAL 71 3.47 17 0.26 0.41 +++++++++ ++ +++*+ + peak 3330 Upper H VAL 34 - QQD LEU 36 4.90 17 0.25 0.38 ++++ +++++*+ +++ +++ peak 1947 Upper HA ARG 38 - HB THR 39 4.16 20 0.27 0.30 +++++++*++++++++++++ peak 238 Upper H THR 39 - HA PRO 40 4.30 20 0.31 0.37 ++++++++++*+++++++++ peak 569 Upper QG PRO 40 - H GLU 41 4.20 7 0.19 0.21 ++*+ + + + peak 233 Upper H ILE 42 - QG2 ILE 42 3.49 16 0.27 0.31 ++*+ + +++++++++ ++ peak 55 Upper HA ILE 42 - QQG VAL 75 3.99 15 0.21 0.34 ++++ + ++ ++++ + *++ peak 2793 Upper QG2 ILE 42 - H LYS 74 4.33 13 0.24 0.34 ++++ + ++ + + + ++* peak 2011 Upper QD1 ILE 42 - H VAL 43 4.55 20 0.28 0.43 +++++++++++++++++*++ peak 3258 Upper HB VAL 43 - H VAL 75 4.85 19 0.29 0.36 +++++++++++*+++++ ++ peak 2552 Upper QB ALA 45 - HB THR 46 4.48 10 0.20 0.25 ++ +++ ++ + + * peak 3542 Upper QB ALA 45 - H MET 111 4.72 12 0.23 0.33 +++ + * + + ++ ++ + peak 3761 Upper HB2 PHE 50 - HB ILE 63 5.47 19 0.28 0.42 +++++++++++ ++++++*+ peak 1566 Upper QG2 ILE 63 - H TYR 116 4.64 13 0.20 0.37 ++ ++*+++ + + + + + peak 2193 Upper H GLU 70 - HB2 GLU 70 3.78 6 0.20 0.24 + ++ + * + peak 2153 Upper H GLU 70 - H VAL 71 3.95 20 0.30 0.33 ++++++++++++++*+++++ peak 442 Upper QQG VAL 75 - QD ARG 104 4.90 8 0.15 0.30 ++ ++ + *++ peak 1971 Upper H MET 77 - QE MET 77 4.16 20 0.24 0.34 ++++++++++++++++*+++ peak 4340 Upper QQG VAL 79 - H LEU 87 4.22 8 0.19 0.27 + *+ + ++ + + peak 2965 Upper HA GLU 83 - QD2 ASN 86 3.92 7 0.09 0.29 ++ + + *+ + peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.62 12 0.24 0.40 *++ + ++ +++++ + peak 2212 Upper H GLU 85 - HB2 ASN 86 5.21 10 0.20 0.45 ++ ++ + + *+ ++ peak 1889 Upper HD21 ASN 86 - HB VAL 90 4.55 6 0.13 0.29 +++ + +* peak 2125 Upper HA ARG 97 - H MET 117 4.10 7 0.18 0.25 + ++ +* + + peak 2019 Upper QG1 VAL 98 - HG2 MET 117 4.30 6 0.11 0.39 + + + +* + peak 915 Upper H THR 99 - HB THR 99 3.09 6 0.13 0.42 + + ++ + * peak 2201 Upper H GLY 101 - HA ALA 112 4.94 10 0.17 0.26 ++ + ++ *+ ++ + peak 974 Upper H ILE 102 - HB ILE 102 3.58 15 0.21 0.26 + ++++++++ ++ + +*+ peak 579 Upper QD1 ILE 102 - HG2 MET 111 3.98 12 0.20 0.24 + + ++++ ++++ *+ peak 3256 Upper QQG VAL 103 - H SER 108 3.93 20 0.35 0.46 +*++++++++++++++++++ peak 609 Upper H ARG 104 - H GLU 109 4.12 20 0.31 0.43 +++++++++++++++++++* peak 251 Upper H GLU 109 - HB3 GLU 109 3.32 20 0.27 0.27 +++++++++++++++++++* peak 245 Upper HB2 GLU 109 - H LYS 110 3.52 14 0.22 0.28 ++++* + ++++ + ++ + peak 2031 Upper HG3 MET 111 - H ALA 112 4.43 20 0.29 0.31 +++++++++++++++++++* peak 848 Upper HA TYR 116 - QE TYR 116 4.38 9 0.20 0.35 * +++ ++ ++ + peak 661 Upper QB LYS 121 - H ASP 123 5.03 6 0.18 0.34 + + ++* + peak 747 Upper QG ARG 137 - H HIS 139 4.28 7 0.17 0.25 + + * +++ + peak 1999 Upper HA LYS 140 - HB ILE 144 5.41 7 0.18 0.30 + + * + + + + peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.10 15 0.18 0.26 +++++ + +* +++ ++++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.32 15 0.19 0.28 + ++ *+ ++ ++++++++ peak 2091 Upper HA PHE 147 - QE PHE 147 3.83 20 0.26 0.27 +++++*++++++++++++++ peak 214 VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.30 ++++++++++++*+++++++ VdW CG2 ILE 32 - C ILE 32 2.90 15 0.21 0.25 ++++++++ +++++ +* VdW N LEU 36 - HG LEU 36 2.45 15 0.17 0.23 ++*+ +++++ +++ +++ VdW O LEU 36 - CB ASP 37 2.90 20 0.27 0.30 ++++++++*+++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++*+++++++++ VdW CG1 VAL 79 - O VAL 79 2.90 6 0.17 0.24 ++ ++ * + VdW CG1 VAL 90 - C VAL 90 2.90 9 0.13 0.29 +*+ + + + + ++ VdW O ARG 104 - O ASN 107 2.60 20 0.33 0.37 +++++++++++++++++*++ VdW O ASN 120 - C LYS 121 2.80 20 0.39 0.44 +++++++++++++++++++* VdW HA ASP 123 - CD PRO 124 2.60 13 0.24 0.31 +++ *+++++ ++++ Angle PSI HIS 18 139.00 159.00 7 4.55 6.58 ++ + + * + + Angle PSI VAL 34 -51.00 -31.00 17 5.38 6.47 ++*+ +++++ ++++++++ Angle PSI MET 35 -35.00 -15.00 20 10.22 11.29 +++++++++++++++++*++ Angle PHI LEU 36 -115.00 -83.00 20 9.95 11.21 +++++++++++*++++++++ Angle PSI LEU 36 -34.00 10.00 20 11.97 14.89 ++++*+++++++++++++++ Angle PSI SER 44 123.00 143.00 7 4.61 5.53 ++ ++ * + + Angle PSI LEU 47 94.00 144.00 9 4.68 6.96 ++ ++ ++ + * + Angle PSI CYS 62 148.00 170.00 16 6.24 8.93 +++++++*+ ++ +++ + + Angle PHI ILE 63 -151.00 -129.00 17 6.99 9.09 ++++++++++++ +*+ + + Angle PHI TRP 118 -129.00 -69.00 6 4.64 6.40 + ++ + + * Angle PSI ASN 120 -9.00 11.00 15 5.79 7.59 ++ ++++++*+++ + ++ 49 violated distance constraints. 11 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.38 +/- 0.08 A (0.27..0.58 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.09 A (0.79..1.09 A; 20 structures)