Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.69 41 0.0333 0.60 8 20.0 0.36 8 2.2993 12.76 2 11.82 42 0.0328 0.53 11 21.0 0.35 8 2.2417 11.95 3 12.61 48 0.0351 0.58 8 21.7 0.40 7 2.2575 16.00 4 12.86 49 0.0348 0.57 10 23.0 0.29 10 2.3460 16.69 5 13.29 50 0.0361 0.65 10 21.8 0.37 10 2.2697 15.88 6 13.57 45 0.0345 0.55 11 26.0 0.31 7 2.3911 18.28 7 14.09 48 0.0364 0.60 10 23.5 0.35 6 2.3067 12.42 8 14.15 41 0.0345 0.55 16 24.5 0.44 10 2.5218 13.13 9 14.33 53 0.0379 0.57 5 22.8 0.30 12 2.5333 17.53 10 14.55 44 0.0366 0.65 11 23.0 0.44 9 2.4512 20.61 11 14.77 59 0.0385 0.59 8 24.9 0.29 13 2.4113 18.10 12 15.01 49 0.0358 0.52 16 24.2 0.45 10 2.4987 15.40 13 15.61 58 0.0382 0.58 18 26.2 0.42 5 1.9610 15.44 14 15.62 52 0.0362 0.62 18 26.3 0.45 11 2.3457 13.19 15 15.66 52 0.0370 0.64 17 25.2 0.46 13 2.5881 12.96 16 15.71 46 0.0387 1.11 15 25.7 0.38 10 2.5490 15.91 17 15.85 57 0.0389 0.69 14 27.5 0.46 7 2.0527 16.84 18 16.00 53 0.0399 0.64 15 24.3 0.48 10 2.3844 18.66 19 16.14 49 0.0406 1.27 14 23.8 0.37 10 2.4966 20.97 20 16.39 58 0.0385 0.63 17 28.1 0.42 11 2.2506 14.34 Ave 14.49 50 0.0367 0.66 13 24.2 0.39 9 2.3578 15.85 +/- 1.41 5 0.0021 0.18 4 2.1 0.06 2 0.1580 2.59 Min 11.69 41 0.0328 0.52 5 20.0 0.29 5 1.9610 11.95 Max 16.39 59 0.0406 1.27 18 28.1 0.48 13 2.5881 20.97 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HD2 HIS 18 4.01 13 0.36 0.64 +++ + ++ ++ *++++ peak 493 Upper QB HIS 18 - H VAL 79 4.43 10 0.29 0.61 + ++ ++ +*+++ peak 1486 Upper QB HIS 18 - QQG VAL 79 3.94 10 0.26 0.57 + *+ ++ +++++ peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.50 10 0.32 0.60 ++++ +*+ + + + peak 498 Upper HE1 HIS 18 - QE LYS 114 3.38 11 0.23 0.39 ++++ ++*+ + + + peak 14 Upper HB2 PHE 21 - QG2 THR 115 4.08 17 0.27 0.43 ++++ + ++++++++ +*++ peak 2644 Upper QD PHE 21 - H VAL 75 4.55 6 0.16 0.33 + +++ + * peak 677 Upper HA PRO 29 - QD1 ILE 32 3.76 6 0.11 0.31 + + + +* + peak 2993 Upper HA VAL 31 - H MET 35 4.98 11 0.22 0.43 ++*+++ + +++ + peak 2714 Upper HA ILE 32 - QD1 ILE 32 3.37 6 0.10 0.35 + *+ ++ + peak 3771 Upper QG1 ILE 32 - H ASN 33 4.15 6 0.09 0.32 + ++ ++ * peak 349 Upper QD1 ILE 32 - H ASN 33 4.64 6 0.12 0.35 + ++ ++ * peak 4204 Upper QD1 ILE 32 - H LEU 36 4.90 11 0.19 0.34 *+++ + +++++ + peak 4203 Upper H ASN 33 - QQD LEU 36 4.30 9 0.18 0.44 + ++++++ +* peak 351 Upper HA MET 35 - QQG VAL 79 3.98 12 0.21 0.29 +++ + +++ *+ +++ peak 4265 Upper HA MET 35 - QG2 VAL 79 4.52 16 0.25 0.35 +++++ ++++*+ +++++ peak 4265 Upper HA LEU 36 - HG LEU 36 3.41 7 0.13 0.35 +++* + + + peak 3072 Upper HA ASP 37 - H ARG 38 3.23 11 0.19 0.34 ++ +++ +* ++ ++ peak 2089 Upper H ILE 42 - QG2 ILE 42 3.55 14 0.21 0.26 ++*++++++ + ++ ++ peak 55 Upper H ILE 42 - QG1 VAL 43 4.55 7 0.18 0.27 ++ + *+ + + peak 2047 Upper HA ILE 42 - QQG VAL 75 3.99 15 0.23 0.33 + + ++++*+++++ +++ peak 2793 Upper HA ILE 42 - H MET 77 3.90 9 0.20 0.42 + + +*+ ++++ peak 2158 Upper QG2 ILE 42 - H LYS 74 4.39 12 0.24 0.36 ++++ +* ++ +++ + peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.53 0.65 ++++*+++++++++++++++ peak 3258 Upper H VAL 43 - HA LEU 76 4.10 13 0.23 0.45 ++ +++ + ++ *+ +++ peak 2159 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.50 0.57 +++*++++++++++++++++ peak 2946 Upper QQD LEU 47 - H VAL 71 3.90 11 0.21 0.33 + ++ ++ + ++ + * + peak 2154 Upper H PHE 50 - QB GLU 70 4.55 8 0.14 0.47 + + * + +++ + peak 1732 Upper QD PHE 50 - QG1 ILE 63 3.75 7 0.14 0.34 + + *++ + + peak 172 Upper H GLN 51 - QG GLN 51 3.94 6 0.13 0.24 + + + * + + peak 1170 Upper QB ARG 52 - H CYS 62 5.34 6 0.16 0.43 + + * + + + peak 930 Upper H LEU 59 - HG LEU 59 3.75 11 0.22 0.44 + ++++ ++ + *++ peak 113 Upper QD2 LEU 59 - QD TYR 95 4.86 15 0.26 0.50 ++++++ + + *++++ ++ peak 2198 Upper QG2 ILE 63 - H TYR 116 4.71 19 0.33 0.56 ++++++*++++++ ++++++ peak 147 Upper HA GLU 67 - H GLY 69 4.42 6 0.14 0.29 ++ ++ + * peak 636 Upper H GLY 69 - H GLU 70 4.07 8 0.11 0.26 +* + + ++ + + peak 638 Upper HA2 GLY 69 - H GLU 70 3.21 8 0.14 0.35 ++ + ++ + * + peak 435 Upper H GLU 70 - QG GLU 70 3.62 8 0.15 0.43 +* + + + ++ + peak 439 Upper QG LYS 74 - H VAL 75 4.08 8 0.10 0.27 + +* + + +++ peak 1973 Upper HA LEU 76 - QQD LEU 76 3.00 9 0.13 0.37 + *+ + ++ + + + peak 4017 Upper HB3 LEU 76 - H MET 77 4.06 10 0.14 0.31 + ++ + +++ + + * peak 91 Upper QQG VAL 79 - HG LEU 87 3.21 8 0.18 0.48 + + +++ + + * peak 1818 Upper QG2 VAL 79 - H THR 80 3.98 6 0.13 0.23 + * ++ + + peak 870 Upper HA ASP 88 - QD TYR 116 4.08 8 0.14 0.30 + ++ *+ + ++ peak 785 Upper HB VAL 98 - H THR 115 4.94 14 0.24 0.38 + + + +++++ + ++*++ peak 1919 Upper H ILE 102 - HB ILE 102 3.64 16 0.20 0.23 +++*++ +++++++ ++ + peak 579 Upper QD1 ILE 102 - HA ALA 112 4.68 9 0.18 0.27 + *+ + + +++ + peak 853 Upper QQG VAL 103 - H ASP 106 4.95 20 0.29 0.39 +++++++++++*++++++++ peak 1988 Upper H ARG 104 - H GLU 109 4.18 19 0.38 0.51 +++++++++++*++++++ + peak 251 Upper QB ARG 104 - H SER 108 4.28 19 0.35 0.47 +++++++++++ ++++++*+ peak 606 Upper H ASN 107 - H SER 108 3.30 20 0.51 0.66 ++++++++++++++++++*+ peak 603 Upper H GLU 109 - H LYS 110 4.24 19 0.27 0.32 +++++++++++*++++++ + peak 2148 Upper H TYR 116 - QE TYR 116 4.78 13 0.23 0.41 ++* ++ +++++ + ++ peak 663 Upper HA TRP 130 - HD1 TRP 130 3.84 8 0.20 0.63 + + ++ ++ + * peak 736 Upper HZ3 TRP 130 - QD PHE 132 3.47 6 0.14 0.48 ++ ++ + * peak 153 Upper QD PHE 132 - H GLU 134 4.46 12 0.22 0.33 ++ * +++ ++ ++++ peak 182 Upper QE LYS 141 - HA ILE 144 4.19 18 0.27 0.54 ++++++++++*+++++ ++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 19 0.33 0.38 ++++++++++ ++++++++* peak 2091 Upper QE PHE 147 - HB ILE 150 4.14 12 0.20 0.23 ++++ +++ +++ +* peak 783 VdW HA ASP 28 - CD PRO 29 2.60 18 0.27 0.31 ++++++++ + ++++++++* VdW CG2 ILE 32 - C ILE 32 2.90 6 0.09 0.31 + +* ++ + VdW O ASN 33 - CA ASP 37 2.90 8 0.19 0.32 + + ++++ *+ VdW O LEU 36 - CB ASP 37 2.90 7 0.18 0.37 ++ ++ * ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.29 +*++++++++++++++++++ VdW O SER 108 - C GLU 109 2.80 9 0.20 0.25 + + + *+ + +++ VdW O ASN 120 - C LYS 121 2.80 9 0.18 0.41 ++ ++ + +* + + VdW HA ASP 123 - CD PRO 124 2.60 7 0.15 0.31 ++++ *+ + VdW CG TRP 135 - C TRP 135 2.90 9 0.18 0.26 + * ++++ + + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.28 0.29 +++*++++++++++++++++ Angle PSI PRO 29 -37.00 -25.00 7 3.62 7.60 +++ *+ + + Angle PSI ILE 32 -55.00 -35.00 6 3.54 8.04 + + +++ * Angle PHI VAL 34 -81.00 -61.00 6 4.26 6.96 + + + + +* Angle PSI VAL 34 -51.00 -31.00 7 2.87 6.39 + + ++ + +* Angle PSI MET 35 -35.00 -15.00 8 5.27 13.13 ++ + +* + ++ Angle PHI LEU 36 -115.00 -83.00 7 4.90 10.41 ++ ++ + +* Angle PSI LEU 36 -34.00 10.00 7 3.93 12.96 ++ ++ + +* Angle PSI THR 39 120.00 150.00 20 15.71 20.97 ++++++++++++++++++*+ Angle PSI PRO 40 116.00 150.00 12 5.38 7.17 + +* + ++++ ++ + + Angle PHI ILE 42 -128.00 -98.00 7 4.57 9.62 ++ *+ +++ Angle PSI LEU 47 94.00 144.00 20 9.01 10.90 +++++*++++++++++++++ Angle PSI CYS 62 148.00 170.00 11 5.85 10.92 *+++ + +++ + ++ Angle PHI ILE 63 -151.00 -129.00 12 6.06 10.24 + *+++ + +++ + ++ Angle PSI ASN 120 -9.00 11.00 13 6.04 9.33 + + ++*++ ++ ++ ++ 59 violated distance constraints. 14 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.74 +/- 0.24 A (0.52..1.68 A; 20 structures) Average heavy atom RMSD to mean : 1.26 +/- 0.23 A (0.93..2.03 A; 20 structures)