Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.85 38 0.0262 0.44 10 16.4 0.31 10 2.2965 14.32 2 10.42 34 0.0270 0.47 10 18.3 0.31 10 2.3706 15.12 3 10.54 39 0.0275 0.40 8 17.8 0.35 12 2.3003 14.48 4 10.60 42 0.0287 0.49 8 16.9 0.35 11 2.2385 12.06 5 10.98 36 0.0274 0.48 9 19.4 0.41 11 2.3056 12.70 6 11.11 44 0.0291 0.64 8 18.8 0.30 11 2.2609 13.78 7 11.16 44 0.0291 0.47 11 18.5 0.31 13 2.3070 12.92 8 11.38 51 0.0292 0.47 10 18.3 0.40 11 2.3022 12.64 9 11.60 47 0.0296 0.52 11 19.5 0.31 12 2.3389 15.16 10 11.65 45 0.0297 0.58 10 19.8 0.33 9 2.1723 14.23 11 11.80 48 0.0308 0.47 9 19.9 0.31 12 2.1384 10.04 12 11.88 48 0.0288 0.47 11 20.6 0.35 12 2.3384 13.49 13 11.88 45 0.0296 0.48 13 19.8 0.32 11 2.4353 12.49 14 11.90 52 0.0307 0.48 10 18.5 0.33 10 2.1749 13.45 15 11.92 53 0.0311 0.47 7 19.0 0.34 10 2.2733 13.51 16 12.07 43 0.0273 0.42 17 21.6 0.41 8 2.1347 15.32 17 12.11 49 0.0307 0.46 12 19.8 0.33 13 2.2008 12.94 18 12.15 49 0.0301 0.49 10 20.0 0.34 13 2.4639 12.51 19 12.16 47 0.0298 0.49 11 20.4 0.36 14 2.3633 11.53 20 12.23 57 0.0304 0.48 12 20.2 0.32 12 2.2842 14.72 Ave 11.47 46 0.0291 0.48 10 19.2 0.34 11 2.2850 13.37 +/- 0.67 6 0.0014 0.05 2 1.2 0.03 1 0.0878 1.31 Min 9.85 34 0.0262 0.40 7 16.4 0.30 8 2.1347 10.04 Max 12.23 57 0.0311 0.64 17 21.6 0.41 14 2.4639 15.32 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 4.25 20 0.25 0.36 +++++++++++*++++++++ peak 163 Upper HA LEU 17 - H SER 81 4.41 12 0.21 0.27 + +++ ++++ ++*+ peak 491 Upper QD1 LEU 17 - HA3 GLY 78 3.97 7 0.13 0.45 * + ++ ++ + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 7 0.11 0.37 + + *+ ++ + peak 527 Upper HD2 HIS 18 - H VAL 79 4.10 20 0.35 0.58 +++++++++*++++++++++ peak 495 Upper QB ASN 19 - HB VAL 75 3.94 17 0.26 0.39 +++*++++++ ++++ +++ peak 125 Upper QD PHE 21 - QQG VAL 71 3.47 19 0.23 0.32 +++++++++*++++++ +++ peak 3330 Upper H VAL 31 - HB ILE 32 4.05 20 0.29 0.35 ++++++++++++*+++++++ peak 1443 Upper H ILE 32 - QG2 ILE 32 3.38 13 0.21 0.28 +++ +++++ *+ +++ peak 377 Upper H VAL 34 - QQD LEU 36 4.68 7 0.16 0.34 + ++ + +* + peak 1947 Upper HA LEU 36 - HG LEU 36 3.46 6 0.07 0.26 + ++ + *+ peak 3072 Upper HG LEU 36 - H ARG 38 4.03 12 0.18 0.30 +++ ++++* ++ ++ peak 597 Upper HA ASP 37 - H ARG 38 3.28 11 0.19 0.28 + ++ ++ ++ ++*+ peak 600 Upper HA ARG 38 - HB THR 39 4.17 20 0.31 0.37 ++++++*+++++++++++++ peak 238 Upper H THR 39 - HA PRO 40 4.26 20 0.33 0.38 ++++++++++++*+++++++ peak 569 Upper HA ILE 42 - QQG VAL 75 3.99 8 0.19 0.32 ++ + + ++ + * peak 2793 Upper QD1 ILE 42 - H VAL 43 4.55 20 0.27 0.36 +++++++++++++++*++++ peak 3258 Upper H VAL 43 - QB ALA 45 4.72 19 0.24 0.36 +++++++++ *+++++++++ peak 1407 Upper HB VAL 43 - H VAL 75 4.85 19 0.28 0.37 +++++++++ ++++++*+++ peak 2552 Upper QB ALA 45 - HB THR 46 4.48 20 0.24 0.35 ++++++++++++++*+++++ peak 3542 Upper QB ALA 45 - H MET 111 4.72 11 0.21 0.35 + + ++ +*+ + ++ + peak 3761 Upper H THR 46 - QG2 THR 46 3.55 8 0.20 0.26 + ++ ++ +*+ peak 500 Upper H PHE 50 - HB VAL 71 4.03 19 0.27 0.33 ++ ++*++++++++++++++ peak 1731 Upper HB2 PHE 50 - HB ILE 63 5.47 15 0.24 0.38 ++++ + + *++++++++ peak 1566 Upper H TYR 60 - QB MET 126 4.65 7 0.19 0.40 + + * ++ + + peak 789 Upper QG2 ILE 63 - H TYR 116 4.48 16 0.27 0.43 ++ ++*+++ ++ ++++++ peak 2193 Upper H MET 77 - QE MET 77 4.16 20 0.33 0.46 ++++++*+++++++++++++ peak 4340 Upper HA VAL 79 - H LEU 84 4.70 8 0.20 0.31 + ++ +++* + peak 3896 Upper HA GLU 83 - QD2 ASN 86 3.93 8 0.19 0.37 * + + + ++++ peak 2212 Upper H LEU 84 - HG LEU 84 4.09 19 0.36 0.49 ++++++++ ++++++++*++ peak 202 Upper H ASN 86 - HG LEU 87 3.90 11 0.22 0.35 ++ ++++++ +* + peak 310 Upper HA LEU 87 - QD1 LEU 87 3.39 20 0.44 0.52 ++++++++*+++++++++++ peak 2178 Upper H ARG 97 - QD1 ILE 119 4.96 10 0.20 0.28 ++ ++ + + *+++ peak 1067 Upper HA ARG 97 - H MET 117 3.97 16 0.22 0.29 + ++ ++++++ + ++*+++ peak 2019 Upper QG1 VAL 98 - HG2 MET 117 4.31 9 0.15 0.34 +++ + + + *++ peak 915 Upper H THR 99 - QE MET 117 5.09 10 0.18 0.27 +++ + + *+ +++ peak 4351 Upper H GLY 101 - HA ALA 112 4.74 16 0.25 0.36 + + *+++++ + +++++++ peak 974 Upper QD1 ILE 102 - HG2 MET 111 3.98 13 0.23 0.31 + +++++ +++ ++ *+ peak 3256 Upper QQG VAL 103 - H SER 108 4.04 19 0.31 0.47 ++++++++++ +++*+++++ peak 609 Upper H ARG 104 - H GLU 109 4.13 20 0.27 0.32 +++*++++++++++++++++ peak 251 Upper H GLU 109 - HB3 GLU 109 3.29 19 0.28 0.31 ++*+++++++++++++++ + peak 245 Upper HB2 GLU 109 - H LYS 110 3.64 11 0.19 0.27 * +++++ +++++ peak 2031 Upper HG3 MET 111 - H ALA 112 4.43 20 0.32 0.41 +++++++++++++++*++++ peak 848 Upper HA TYR 116 - QE TYR 116 4.39 8 0.21 0.48 + + +*+++ + peak 661 Upper HZ3 TRP 118 - H ILE 119 4.79 20 0.28 0.36 +++++*++++++++++++++ peak 772 Upper H ASN 120 - QB ALA 122 4.85 20 0.40 0.48 +++++++++++++*++++++ peak 3294 Upper QB LYS 121 - H ASP 123 4.83 9 0.20 0.34 + ++*++ +++ peak 747 Upper QB PHE 127 - H GLY 128 3.50 6 0.14 0.37 + + * ++ + peak 952 Upper HA LYS 140 - HB ILE 144 5.41 8 0.17 0.35 + +++++ * + peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.10 12 0.18 0.28 + ++ ++ +++++ * + peak 2086 Upper QG2 ILE 144 - QG GLU 145 4.49 6 0.13 0.46 + * + + + + peak 4236 Upper QD1 ILE 144 - H GLU 145 4.32 16 0.22 0.29 ++++++ ++++* +++ ++ peak 2091 Upper HA PHE 147 - QE PHE 147 3.84 20 0.25 0.26 +*++++++++++++++++++ peak 214 Upper H ASP 172 - H GLN 173 4.07 6 0.07 0.24 + + + + + * peak 42 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++*++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 20 0.26 0.29 +++++++++++++++*++++ VdW N LEU 36 - HG LEU 36 2.45 14 0.16 0.26 +++ +++++ ++*++ + VdW O LEU 36 - CB ASP 37 2.90 17 0.28 0.41 ++++*+++++ ++ +++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 ++++++++++++*+++++++ VdW CG1 VAL 79 - O VAL 79 2.90 10 0.19 0.24 +++ +*++ ++ + VdW O ARG 104 - O ASN 107 2.60 20 0.32 0.36 ++++++++++++++++++*+ VdW O ASN 120 - C LYS 121 2.80 20 0.29 0.33 +++++++++++++*++++++ VdW HA ASP 123 - CD PRO 124 2.60 11 0.21 0.30 + *+ +++++ + + + Angle PSI HIS 18 139.00 159.00 9 5.00 6.18 + +++ + * +++ Angle PHI VAL 34 -81.00 -61.00 8 4.64 9.31 + +* +++ + + Angle PSI VAL 34 -51.00 -31.00 12 5.38 6.91 ++++++*++ + + + Angle PSI MET 35 -35.00 -15.00 20 11.07 13.51 ++++++++++++++*+++++ Angle PHI LEU 36 -115.00 -83.00 20 9.51 12.34 ++++++++++++*+++++++ Angle PSI LEU 36 -34.00 10.00 18 12.05 15.32 ++++++++++ +++ *++++ Angle PSI SER 44 123.00 143.00 20 6.66 7.34 +++++++*++++++++++++ Angle PSI LEU 47 94.00 144.00 16 5.61 7.04 + + ++++++ ++++*+++ Angle PSI CYS 62 148.00 170.00 16 6.64 8.25 +++++++*+ ++ + ++++ Angle PHI ILE 63 -151.00 -129.00 17 6.80 8.26 *++++++++ +++ + ++++ Angle PSI MET 117 116.00 154.00 16 5.61 7.99 +++ ++ +*++++++ +++ Angle PHI TRP 118 -129.00 -69.00 18 7.13 9.00 +++++++++++++++ *++ Angle PSI ASN 120 -9.00 11.00 16 5.45 6.29 ++++++ ++++*+ + +++ 54 violated distance constraints. 13 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.40 +/- 0.11 A (0.21..0.71 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.14 A (0.82..1.45 A; 20 structures)