Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 30.53 50 0.0777 1.13 39 35.4 0.62 22 3.5081 20.63 2 30.67 32 0.0725 1.37 45 40.4 0.62 21 3.8402 20.92 3 32.25 46 0.0779 1.01 31 36.1 0.42 33 4.5352 20.76 4 32.92 44 0.0736 0.92 42 41.4 0.48 33 4.4124 22.50 5 34.30 39 0.0803 1.53 52 43.7 0.55 20 2.9492 11.54 6 37.01 45 0.0860 1.17 45 40.5 0.43 30 4.2946 22.80 7 37.54 50 0.0796 1.24 47 42.9 0.42 35 5.1039 24.03 8 37.66 46 0.0817 1.16 44 42.0 0.49 33 4.8541 24.32 9 38.28 52 0.0839 1.08 52 44.6 0.41 30 4.5692 27.94 10 38.71 48 0.0808 1.05 43 40.7 0.57 41 5.2384 25.14 11 40.35 37 0.0912 1.74 44 41.5 0.62 29 3.9327 19.75 12 41.81 37 0.0846 1.44 57 48.0 0.70 35 4.3618 20.43 13 41.87 49 0.0910 1.71 54 41.7 0.47 29 4.7433 22.70 14 41.99 55 0.0854 1.11 63 49.5 0.67 36 4.6309 26.33 15 42.19 51 0.0894 1.18 50 43.6 0.46 34 5.1377 24.34 16 42.61 46 0.0808 1.42 65 49.9 0.62 37 5.1604 20.56 17 43.37 44 0.0882 1.48 59 48.8 0.62 31 4.7416 21.79 18 43.88 41 0.0976 1.62 42 40.3 0.49 42 4.8577 21.09 19 44.80 58 0.0905 1.27 66 49.6 0.47 43 4.9203 22.43 20 45.84 57 0.0873 0.99 61 48.7 0.53 46 5.8090 31.26 Ave 38.93 46 0.0840 1.28 50 43.5 0.53 33 4.5800 22.56 +/- 4.62 7 0.0062 0.24 9 4.3 0.09 7 0.6373 3.77 Min 30.53 32 0.0725 0.92 31 35.4 0.41 20 2.9492 11.54 Max 45.84 58 0.0976 1.74 66 49.9 0.70 46 5.8090 31.26 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - QD2 LEU 15 3.01 9 0.18 0.45 ++ + ++ +++ * peak 1374 Upper HD2 HIS 18 - HA VAL 79 3.28 19 0.72 1.16 +++++++*++++ +++++++ peak 489 Upper HD21 ASN 19 - QG2 VAL 71 5.45 10 0.29 0.64 *+ + ++ + +++ + peak 1692 Upper HD21 ASN 19 - H GLY 73 5.50 11 0.27 0.88 + * + +++ +++ ++ peak 1696 Upper HD22 ASN 19 - HB VAL 71 4.58 7 0.24 0.59 + +++ * + + peak 1707 Upper HD22 ASN 19 - QG2 VAL 71 5.01 16 0.41 0.65 +* ++++ ++ ++++++++ peak 1706 Upper H VAL 20 - QG1 VAL 75 3.81 14 0.53 1.06 ++ ++++ +* ++++ ++ peak 499 Upper HB VAL 20 - HB2 LEU 76 5.29 8 0.20 0.50 + + * +++ ++ peak 1401 Upper HA PHE 21 - QG2 VAL 75 4.28 20 0.98 1.56 ++++++++++*+++++++++ peak 2424 Upper QD PHE 21 - QG2 VAL 22 3.46 9 0.41 1.05 + *++ ++++ + peak 134 Upper H VAL 22 - H LYS 74 3.96 15 0.69 1.42 ++ + ++ +++++*++++ peak 1318 Upper QG2 ILE 32 - HA ASN 33 4.76 6 0.18 0.64 + ++ + * + peak 1441 Upper QG2 ILE 32 - HD2 PRO 40 3.92 7 0.25 0.72 ++ ++ + * + peak 1436 Upper HG12 ILE 32 - QD2 LEU 36 3.23 17 0.63 0.84 ++++++ ++ ++ *++++++ peak 176 Upper HG13 ILE 32 - QD2 LEU 36 3.22 13 0.29 0.55 + ++ ++ *+ +++++ + peak 1427 Upper H ILE 42 - QD1 ILE 42 3.33 19 0.75 0.91 +++++++++++* +++++++ peak 55 Upper H VAL 43 - H VAL 75 4.70 7 0.22 0.45 * + ++ +++ peak 830 Upper QB ALA 45 - QG2 THR 46 2.85 19 0.59 0.79 ++ +++++++*+++++++++ peak 289 Upper QB ALA 45 - QG2 VAL 75 2.91 10 0.40 0.97 + * + + + ++ + ++ peak 295 Upper HG LEU 47 - HB2 PHE 50 5.27 8 0.19 0.60 + + + *+++ + peak 1564 Upper H PHE 50 - HB VAL 71 3.85 16 0.55 1.06 ++ ++++ ++ +++++*++ peak 1731 Upper HB3 PHE 50 - HB ILE 63 5.50 7 0.21 0.54 + + +++* + peak 2240 Upper QD PHE 50 - HB VAL 71 3.78 13 0.38 0.70 + +++ ++ *++++ ++ peak 175 Upper QD PHE 50 - QD1 LEU 87 4.17 15 0.43 1.03 +++ +++ *+++ ++ + ++ peak 171 Upper H GLN 51 - HB3 PHE 53 5.50 12 0.32 0.59 + ++ ++ + +++* ++ peak 2317 Upper HB2 GLN 51 - HA PRO 65 4.49 6 0.21 0.44 + * + ++ + peak 366 Upper QD1 LEU 59 - HZ2 TRP 118 4.00 6 0.15 0.51 + * + + + + peak 536 Upper HA CYS 62 - QE TYR 95 3.41 18 0.61 1.74 + +++++++*+++++++++ peak 506 Upper H ILE 63 - HG3 MET 117 4.09 18 0.75 1.37 +*++++++++ ++ ++++++ peak 984 Upper H LEU 76 - HG LEU 76 3.92 6 0.18 0.99 ++ + + + * peak 683 Upper HA VAL 79 - HB2 LEU 84 4.45 9 0.26 0.51 + + + + * + + ++ peak 576 Upper HA VAL 79 - HB3 LEU 84 5.50 16 0.43 0.63 ++ +++++++++ +++*+ peak 578 Upper H ASN 86 - QD1 LEU 87 4.90 6 0.23 0.62 + + * + + + peak 2182 QD1 LEU 87 - H TYR 95 Upper HA ASN 86 - HB2 LEU 87 5.50 9 0.26 0.60 +*+ ++ + + ++ peak 2308 Upper HB2 LEU 87 - HG13 ILE 119 5.50 8 0.26 0.87 ++* + + + ++ peak 2027 Upper QD TYR 95 - QG2 ILE 119 4.32 13 0.45 1.07 ++++ +++* ++ +++ peak 78 Upper H GLY 101 - HG13 ILE 102 4.62 6 0.14 0.55 +++ + +* peak 1954 HG13 ILE 102 - H MET 111 Upper H ILE 102 - QG2 VAL 103 3.42 17 0.49 1.27 ++++++ ++++++ ++*++ peak 573 Upper H VAL 103 - HA LYS 110 4.61 18 0.58 0.97 ++++++ +*++++ ++++++ peak 1123 Upper HB VAL 103 - H MET 111 3.56 10 0.40 1.18 ++ + +++ * +++ peak 269 Upper QG2 VAL 103 - HB2 MET 111 3.33 12 0.35 1.00 + ++++ + *+++++ peak 818 Upper H ARG 104 - H GLU 109 3.92 9 0.28 0.77 ++ ++++ *++ peak 251 Upper HE3 TRP 118 - QD1 ILE 119 4.70 15 0.42 0.89 + ++++ +++++ ++++ * peak 454 Upper QD1 ILE 144 - H LYS 148 4.11 10 0.20 0.45 +* ++ +++ + + + peak 2087 Upper HA PHE 147 - HE3 LYS 148 4.89 8 0.24 0.48 + * +++ ++ + peak 1111 VdW CD2 HIS 18 - O VAL 79 2.90 6 0.14 0.28 + * + ++ + VdW ND2 ASN 19 - HB2 LEU 47 2.45 11 0.17 0.35 + ++ + ++ + *+++ VdW H VAL 20 - HA LEU 76 1.95 11 0.17 0.39 ++ + ++ ++ ++ +* VdW CG1 VAL 20 - C VAL 20 2.90 19 0.29 0.33 ++++++*++++ ++++++++ VdW O VAL 20 - O VAL 75 2.60 9 0.17 0.46 ++ + + +*++ + VdW HA PHE 21 - CB LYS 74 2.60 11 0.19 0.41 + + + ++*+ ++ ++ VdW HA ASP 28 - CD PRO 29 2.60 9 0.16 0.31 + + + ++*+ + + VdW H ILE 32 - HG12 ILE 32 1.95 9 0.14 0.28 + ++ + + ++ + * VdW HA ASN 33 - O ARG 38 2.30 12 0.21 0.36 +* ++ ++ ++ ++++ VdW O ASN 33 - CA ASP 37 2.90 11 0.20 0.30 + +*++++ + + ++ VdW O ASN 33 - HA ASP 37 2.30 17 0.29 0.47 ++++++++++ +++++*+ VdW N LEU 36 - HG LEU 36 2.45 6 0.08 0.35 ++++ + * VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++++*+++ VdW HB3 LEU 47 - HB VAL 71 2.00 8 0.19 0.44 ++ + + +* ++ VdW O PHE 50 - N GLU 70 2.75 8 0.16 0.43 ++ *+ +++ + VdW N TYR 60 - HD2 PRO 61 2.45 13 0.20 0.35 * ++ ++ ++ ++++++ VdW CB TYR 60 - CD PRO 61 3.20 12 0.19 0.28 +++++* + + ++++ VdW CB PRO 61 - H CYS 62 2.55 9 0.12 0.28 + +++ + + ++* VdW N VAL 64 - CG1 VAL 64 2.85 7 0.14 0.23 + +* + + + + VdW HA VAL 64 - CD PRO 65 2.60 9 0.18 0.26 *+ ++ ++ +++ VdW CG2 VAL 64 - C VAL 64 2.90 14 0.20 0.32 ++ +*+ +++++ + +++ VdW O LYS 68 - C GLY 69 2.80 6 0.13 0.41 + + + + + * VdW CG2 VAL 75 - C VAL 75 2.90 8 0.16 0.33 + +*+ + + ++ VdW CG2 VAL 75 - N LEU 76 3.05 6 0.11 0.35 +* ++ + + VdW O SER 81 - CB GLU 85 2.90 8 0.15 0.37 + + ++ ++ + * VdW CG1 VAL 90 - C VAL 90 2.90 6 0.12 0.25 + + * + ++ VdW CG1 VAL 90 - N GLU 91 3.05 10 0.14 0.31 + + ++ ++ + ++* VdW CG2 ILE 102 - CD1 ILE 102 3.00 6 0.08 0.26 *++ + + + VdW HD2 ARG 104 - H GLU 109 1.95 6 0.09 0.41 ++ * +++ VdW C ASP 106 - HD21 ASN 107 2.45 6 0.09 0.21 + + +*+ + VdW O ASP 106 - CB ASN 107 2.90 12 0.29 0.60 ++ ++ + ++++ *+ + VdW O ASP 106 - HB3 ASN 107 2.30 9 0.25 0.62 ++ ++ +++ +* VdW O ASP 106 - CG ASN 107 2.80 8 0.11 0.29 ++ + +*+ ++ VdW O ASP 106 - ND2 ASN 107 2.75 7 0.14 0.42 *+ + +++ + VdW ND2 ASN 107 - C ASN 107 2.95 9 0.16 0.40 + ++ * +++ + + VdW N TRP 118 - CG TRP 118 2.85 11 0.16 0.22 +* +++ + ++ +++ VdW H TRP 118 - CG TRP 118 2.55 16 0.30 0.42 +++++++ + ++ +++*++ VdW H TRP 118 - CD2 TRP 118 2.55 11 0.20 0.51 + + + + + +*++++ VdW H ILE 119 - CG1 ILE 119 2.55 6 0.12 0.34 + + + +* + VdW H ILE 119 - CD1 ILE 119 2.55 13 0.21 0.39 +++ ++ + ++ + ++*+ VdW O ASN 120 - C LYS 121 2.80 7 0.09 0.30 + + * + ++ + VdW HA ILE 144 - CD1 ILE 144 2.60 10 0.14 0.38 ++ ++ +++ * + + VdW CG2 ILE 144 - CD1 ILE 144 3.00 10 0.15 0.33 + + ++*++ + + + VdW CG2 ILE 144 - C ILE 144 2.90 9 0.20 0.28 ++ +* +++ + + Angle PSI HIS 18 139.00 159.00 16 9.12 20.21 + ++++++++ +*+++ + + Angle PHI ASN 19 -143.00 -93.00 11 5.37 16.51 + +++ *+++++ + Angle PHI VAL 20 -132.00 -112.00 7 4.57 15.04 ++ + + * ++ Angle PSI VAL 20 124.00 144.00 6 4.05 13.91 + + ++*+ Angle PSI PHE 21 124.00 148.00 11 5.15 15.03 + + +++ ++* + ++ Angle PHI VAL 22 -139.00 -103.00 12 6.52 13.58 + + + +++++++*+ Angle PSI PRO 29 -37.00 -25.00 7 4.14 9.02 + ++ +* ++ Angle PSI ILE 32 -54.00 -34.00 7 3.81 7.03 + ++ + ++ * Angle PSI ASN 33 -52.00 -32.00 15 6.51 10.62 *+++++ + +++++++ + Angle PHI VAL 34 -81.00 -61.00 18 8.44 13.40 + ++++ ++++++++*++++ Angle PHI MET 35 -78.00 -58.00 14 6.10 10.02 ++++++ + ++ +++ *+ Angle PSI ALA 45 131.00 157.00 12 6.93 13.30 +*++ +++ + +++ + Angle PHI THR 46 -134.00 -92.00 6 3.42 10.35 * + + + + + Angle PSI LEU 47 94.00 144.00 15 8.22 22.24 + ++ ++* ++++++ +++ Angle PSI PRO 48 133.00 151.00 14 8.16 15.05 + ++++++ ++*++++ Angle PHI ARG 52 -138.00 -98.00 15 8.37 18.39 + ++ +++++ ++ *++++ Angle PSI CYS 62 148.00 170.00 9 5.51 26.33 + + ++ + *++ + Angle PHI ILE 63 -151.00 -129.00 18 10.82 31.26 ++++ +++++ ++++++++* Angle PSI VAL 71 120.00 142.00 6 3.13 9.27 +* + +++ Angle PSI HIS 72 117.00 165.00 7 2.43 13.23 + * +++ + + Angle PHI LYS 74 -145.00 -123.00 10 5.87 12.73 +++++ + +*+ + Angle PSI LYS 74 142.00 168.00 16 12.47 23.65 +++++*++ ++++++ ++ Angle PHI VAL 75 -136.00 -112.00 16 9.29 21.49 ++ ++*+ ++++++++++ Angle PSI VAL 75 117.00 149.00 10 4.72 11.02 ++ +++ ++ * + + Angle PHI LEU 76 -116.00 -96.00 8 3.85 13.93 +* + + + ++ + Angle PSI ASP 82 -52.00 -32.00 6 4.61 11.05 + + * + ++ Angle PHI GLU 83 -78.00 -58.00 11 5.53 18.00 + + + + +++* +++ Angle PSI LEU 84 -51.00 -31.00 6 3.31 12.51 + + ++ + * Angle PSI GLU 85 -50.00 -30.00 9 4.71 8.54 ++ + *++ + + + Angle PHI ASN 86 -75.00 -55.00 6 3.01 6.42 * ++ + + + Angle PSI ASN 86 -49.00 -29.00 8 5.01 11.70 + ++ ++* ++ Angle PSI LEU 87 -52.00 -32.00 8 4.26 11.79 ++ + *+ + ++ Angle PHI ASP 88 -73.00 -53.00 20 9.70 14.53 ++++++++++*+++++++++ Angle PSI ILE 102 141.00 165.00 10 5.99 15.30 + ++* ++ ++++ Angle PHI VAL 103 -130.00 -84.00 13 8.11 24.34 +++ ++ +++++* ++ Angle PHI GLU 105 -69.00 -49.00 9 7.77 27.94 ++ * ++++++ Angle PSI GLU 105 -55.00 -35.00 6 4.57 17.78 ++ ++ +* Angle PSI SER 108 -45.00 9.00 9 6.15 18.25 +* + + ++ +++ Angle PHI ALA 112 -119.00 -87.00 6 3.23 10.15 + + *+ + + Angle PSI MET 117 113.00 151.00 17 15.60 24.03 ++++ +*+++ ++ ++++++ Angle PHI TRP 118 -103.00 -65.00 15 12.75 20.56 *++ +++ + ++ ++++++ Angle PSI TRP 118 113.00 153.00 6 3.35 14.32 + + + * + + Angle PHI ILE 119 -78.00 -50.00 6 3.36 10.84 + + + * + + Angle PSI ILE 144 -54.00 -34.00 20 8.91 11.88 *+++++++++++++++++++ 45 violated distance constraints. 44 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 11.36 +/- 2.85 A (7.46..16.99 A) Average heavy atom RMSD to mean : 11.44 +/- 2.58 A (7.93..16.85 A)