Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 125.69 5 0.0647 2.33 84 77.9 0.64 47 6.3716 24.83 2 129.54 5 0.0643 2.21 103 85.9 0.47 54 7.0528 37.88 3 133.78 2 0.0633 1.99 114 93.4 0.57 66 7.3704 35.81 4 136.37 2 0.0619 2.18 128 91.4 0.65 62 8.3528 40.29 5 141.11 5 0.0659 2.31 110 85.6 0.72 61 7.7821 44.82 6 143.84 4 0.0664 2.17 125 90.6 0.67 67 7.5774 32.00 7 145.07 1 0.0650 2.19 133 95.8 0.80 58 7.8675 35.59 8 145.63 6 0.0681 2.25 127 90.6 0.62 60 7.4419 37.06 9 147.11 6 0.0685 2.37 110 88.6 0.49 70 7.4501 29.94 10 147.15 4 0.0626 2.25 126 94.0 1.03 75 8.9138 39.06 11 148.25 5 0.0684 2.31 119 90.7 0.67 59 7.0764 33.83 12 149.93 4 0.0675 2.45 115 86.5 0.64 68 8.5915 51.62 13 149.99 5 0.0697 2.14 104 83.3 0.66 70 7.9621 37.09 14 150.40 4 0.0656 2.43 123 90.1 0.74 66 9.6754 71.12 15 150.83 5 0.0695 2.19 108 91.0 0.70 59 7.2858 29.75 16 155.38 3 0.0667 2.45 137 101.8 0.72 64 8.6759 51.09 17 156.24 5 0.0695 2.42 132 101.0 0.70 66 7.0809 32.42 18 156.57 3 0.0665 2.24 136 99.6 0.84 50 8.6358 50.98 19 158.75 4 0.0677 2.20 127 97.1 0.77 70 9.1156 43.02 20 160.00 3 0.0710 1.90 122 91.6 0.60 63 7.8719 39.93 Ave 146.58 4 0.0666 2.25 119 91.3 0.68 63 7.9076 39.91 +/- 9.20 1 0.0024 0.14 13 5.8 0.12 7 0.8087 10.09 Min 125.69 1 0.0619 1.90 84 77.9 0.47 47 6.3716 24.83 Max 160.00 6 0.0710 2.45 137 101.8 1.03 75 9.6754 71.12 Cut 1.50 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 PRO 29 - QG1 VAL 43 3.95 11 1.49 2.45 ++ + +++* ++ ++ peak 4233 HG3 MET 35 - QG1 VAL 43 QG1 VAL 43 - HG2 GLU 145 QG1 VAL 43 - HG2 MET 151 QG1 VAL 43 - HB3 PRO 157 HB2 CYS 10 - HG3 GLU 152 HB3 ASN 86 - HG3 GLU 145 HB3 ASN 86 - HG3 GLU 152 Upper HA VAL 31 - HB ILE 32 3.72 13 1.25 2.03 ++ ++ *+ +++++++ peak 2148 HA VAL 31 - HG13 ILE 144 HA VAL 31 - HG3 PRO 157 Upper H SER 44 - QG2 VAL 168 3.55 12 1.33 2.08 + +++ ++*+ + +++ peak 357 H LEU 47 - QG2 VAL 168 H VAL 79 - QG2 VAL 168 H PHE 50 - QD PHE 53 H PHE 50 - QE PHE 53 Upper H ALA 45 - HB2 PHE 53 3.90 17 1.88 2.45 +++++++++++ + +*+++ peak 384 H GLY 49 - HB2 PHE 53 H GLN 51 - HB2 PHE 53 HB2 PHE 53 - H GLU 105 HB2 PHE 53 - H GLY 161 HD2 HIS 18 - HZ3 TRP 118 VdW N PHE 21 - O LYS 114 2.75 13 0.23 0.36 ++ ++ +++ + +*+ ++ VdW H PHE 21 - O LYS 114 1.80 8 0.15 0.31 + *++ + + ++ VdW HA ASP 28 - CD PRO 29 2.60 13 0.24 0.31 ++++++ +++ *+ + + VdW CG2 ILE 32 - C ILE 32 2.90 11 0.20 0.33 ++ ++ + +*++ + + VdW ND2 ASN 33 - HA THR 39 2.45 11 0.19 0.50 ++ *+ + + ++ + ++ VdW ND2 ASN 33 - OG1 THR 39 2.75 9 0.17 0.29 + * ++++++ + VdW O ASN 33 - N ASP 37 2.75 7 0.17 0.43 + + * + + ++ VdW CG MET 35 - C MET 35 2.90 6 0.10 0.24 + + + * ++ VdW O LEU 36 - CB ASP 37 2.90 15 0.32 0.59 +++ ++*++ + +++ + ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.26 0.30 +++++++++++++++++*++ VdW CG2 THR 39 - C THR 39 2.90 6 0.11 0.29 + + + * + + VdW O GLU 41 - HA LEU 76 2.30 7 0.15 0.44 ++* + + ++ VdW HA ILE 42 - HA LEU 76 2.00 8 0.15 0.45 + * +++ + + + VdW N VAL 43 - O VAL 75 2.75 7 0.16 0.49 ++ +* ++ + VdW HA LEU 47 - CD PRO 48 2.60 13 0.22 0.30 ++ + ++++++ +++ * VdW HB3 LEU 47 - CG1 VAL 71 2.60 7 0.14 0.33 ++ ++ + * + VdW HG LEU 47 - O LEU 47 2.30 7 0.14 0.44 + +++ *+ + VdW CD1 LEU 47 - O LEU 47 2.90 8 0.18 0.55 ++++ + + *+ VdW CD2 LEU 47 - C LEU 47 3.10 11 0.26 0.53 ++++ +++++ *+ VdW O GLY 49 - HA PRO 65 2.30 10 0.20 0.46 + +++ ++++ * + VdW HA PHE 50 - O VAL 64 2.30 7 0.14 0.44 + + ++ * + + VdW CB PHE 50 - CG2 ILE 63 3.20 13 0.22 0.48 ++++ ++*+++ + + + VdW HB3 PHE 50 - CG2 ILE 63 2.60 20 0.31 0.48 ++++++++*+++++++++++ VdW HA GLN 51 - CG2 VAL 71 2.60 6 0.10 0.39 ++ + * + + VdW CB ARG 58 - H LEU 59 2.55 6 0.12 0.40 +* + + ++ VdW O LEU 59 - O TYR 60 2.60 7 0.15 0.80 *+++ + + + VdW H TYR 60 - HD2 PRO 61 1.95 7 0.19 0.72 ++ + + +* + VdW CB TYR 60 - CD PRO 61 3.20 13 0.33 0.76 +++++++ + + + *++ VdW CB TYR 60 - HD2 PRO 61 2.60 9 0.23 0.84 +++++ + +*+ VdW HB2 TYR 60 - CD PRO 61 2.60 6 0.18 0.99 + + * + + + VdW HB3 TYR 60 - CD PRO 61 2.60 6 0.14 0.72 + ++ +*+ VdW HB3 TYR 60 - HD2 PRO 61 2.00 6 0.18 0.67 ++ + +*+ VdW C TYR 60 - H CYS 62 2.45 6 0.12 0.37 * + + + + + VdW HB VAL 64 - HD2 PRO 65 2.00 6 0.13 0.48 + + * + + + VdW CG1 VAL 64 - C VAL 64 2.90 11 0.17 0.33 ++ * + ++++ ++ + VdW CG1 VAL 71 - C VAL 71 2.90 12 0.19 0.32 +++ +++ ++*+++ VdW N VAL 75 - CG1 VAL 75 2.85 6 0.09 0.24 ++ + + +* VdW CG2 VAL 75 - C VAL 75 2.90 8 0.14 0.33 ++ + + + +*+ VdW N LEU 76 - CD2 LEU 76 3.05 7 0.09 0.29 + + + + + *+ VdW C GLU 91 - H ASN 93 2.45 6 0.13 0.26 + + * + + + VdW CG1 VAL 103 - C VAL 103 2.90 6 0.12 0.29 + * + + + + VdW O ARG 104 - O ASN 107 2.60 8 0.14 0.31 +++ ++ +* + VdW O SER 108 - O GLU 109 2.60 6 0.11 0.28 + + + ++* VdW HA TRP 118 - HE3 TRP 118 2.00 11 0.19 0.49 +++ +*+ +++ ++ VdW C ILE 119 - H LYS 121 2.45 6 0.13 0.43 * ++ + + + VdW O ASN 120 - C LYS 121 2.80 14 0.27 0.43 + +++*+++ ++ ++ ++ VdW HA ASP 123 - CD PRO 124 2.60 7 0.12 0.31 + + *+++ + VdW C ASP 123 - H ASP 125 2.45 8 0.16 0.35 + * ++++ ++ VdW O MET 126 - CB PHE 127 2.90 9 0.20 0.57 ++ ++ +* + + + VdW CG PHE 127 - C PHE 127 2.90 6 0.10 0.25 + + *+ + + VdW CG TRP 135 - C TRP 135 2.90 11 0.16 0.25 +++ *+ + + + + ++ VdW CG TRP 135 - N LYS 136 3.05 8 0.13 0.38 + + + * + +++ VdW O LYS 136 - CB LYS 140 2.90 6 0.09 0.29 + + + * + + VdW C HIS 139 - H LYS 141 2.45 6 0.12 0.59 + ++ * + + VdW O LYS 140 - CB ILE 144 2.90 6 0.12 0.30 * + + + + + VdW O LYS 140 - HB ILE 144 2.30 6 0.14 0.46 + +* + + + VdW CG2 ILE 144 - C ILE 144 2.90 17 0.26 0.33 ++++* ++++++++++++ VdW O ILE 144 - HB3 LYS 148 2.30 6 0.12 0.34 *+ ++ + + VdW C THR 146 - H LYS 148 2.45 6 0.11 0.28 + *+ ++ + VdW CG2 ILE 150 - C ILE 150 2.90 18 0.28 0.33 +++++ ++*+++++++ +++ Angle PSI LEU 17 123.00 153.00 12 7.18 22.65 ++++ ++ ++ ++ *+ Angle PSI HIS 18 139.00 159.00 6 5.02 31.79 + + ++ + * Angle PHI VAL 20 -132.00 -112.00 20 9.48 17.91 +++++++++++++++++*++ Angle PSI VAL 20 124.00 144.00 8 4.20 13.47 * +++++ + + Angle PSI PRO 29 -37.00 -25.00 7 4.86 11.66 + + ++ + * + Angle PSI ASP 30 -48.00 -28.00 11 5.12 13.35 ++ ++ + ++ + ++ * Angle PSI VAL 31 -54.00 -30.00 8 4.44 15.96 + + + + + * + + Angle PSI ILE 32 -55.00 -35.00 10 5.23 12.35 + + + + +*+++ + Angle PSI ASN 33 -52.00 -32.00 6 4.68 35.59 *+ + + ++ Angle PHI VAL 34 -81.00 -61.00 6 4.47 23.40 *+ + + ++ Angle PSI VAL 34 -51.00 -31.00 10 5.21 11.38 ++ ++ + +++ *+ Angle PSI MET 35 -35.00 -15.00 13 6.99 17.50 + ++ ++ ++++*+++ Angle PHI LEU 36 -115.00 -83.00 15 8.44 18.05 ++ ++ ++++ +++++ *+ Angle PSI LEU 36 -34.00 10.00 9 7.44 23.61 + + +++ * + + + Angle PSI THR 39 120.00 150.00 17 15.42 26.04 *++++++++++ ++++ ++ Angle PSI PRO 40 116.00 150.00 20 13.42 21.69 ++++++++++*+++++++++ Angle PSI GLU 41 100.00 140.00 19 12.89 21.02 ++++++ ++*++++++++++ Angle PHI ILE 42 -128.00 -98.00 10 5.99 23.56 + *++ + + +++ + Angle PSI ILE 42 123.00 143.00 8 3.56 9.36 ++ + + *+ + + Angle PHI VAL 43 -130.00 -110.00 13 9.26 20.69 *+ ++ + +++ +++ ++ Angle PSI VAL 43 120.00 146.00 7 4.34 14.08 ++ + * + + + Angle PSI SER 44 123.00 143.00 11 5.67 14.79 + ++++++ +*++ Angle PSI ALA 45 133.00 159.00 18 10.16 25.62 ++++++ + +++++++++*+ Angle PSI PRO 48 133.00 151.00 8 4.78 10.99 *+ + ++ + + + Angle PSI GLN 51 141.00 167.00 6 2.71 13.07 ++ ++ * + Angle PHI ARG 52 -141.00 -91.00 19 26.11 37.06 +++++++*+++ ++++++++ Angle PSI ARG 52 127.00 149.00 20 28.30 34.84 ++++++++++++++++++*+ Angle PSI PHE 53 136.00 168.00 7 5.74 23.22 + + * ++ ++ Angle PHI ARG 54 -158.00 -90.00 9 4.75 17.79 + ++ + + *+ ++ Angle PSI ARG 54 127.00 165.00 9 5.05 18.04 + ++ + * ++ + + Angle PHI LEU 59 -150.00 -114.00 6 3.92 16.71 + + + ++* Angle PSI LEU 59 127.00 163.00 8 6.68 30.79 + + ++ + * + + Angle PSI CYS 62 148.00 170.00 11 7.47 16.76 ++ +*+ ++ + +++ Angle PHI ILE 63 -151.00 -129.00 14 8.40 20.95 ++ +++ ++* ++ ++++ Angle PSI ILE 63 146.00 170.00 8 4.18 12.52 +++ + + *+ + Angle PHI VAL 71 -144.00 -114.00 9 4.69 12.22 ++ +*+ +++ + Angle PSI VAL 71 120.00 142.00 6 4.40 23.44 + + *+ + + Angle PSI LEU 76 104.00 128.00 7 4.94 28.70 ++ * ++ + + Angle PHI THR 80 -106.00 -74.00 8 4.21 12.33 * + +++ +++ Angle PSI THR 80 160.00 180.00 8 4.42 11.52 + * ++ + + + + Angle PSI GLU 83 -49.00 -29.00 7 4.09 11.22 * + +++ ++ Angle PHI GLU 85 -74.00 -54.00 10 6.00 22.13 +++ ++ + ++ + * Angle PHI ALA 89 -75.00 -55.00 9 7.15 28.25 * + +++ + ++ + Angle PSI VAL 90 -56.00 -34.00 9 4.80 13.62 +++ + ++ * ++ Angle PHI GLU 91 -77.00 -57.00 13 8.52 27.37 + ++ +++++ + ++*+ Angle PSI GLU 91 -45.00 -23.00 9 8.41 43.02 +++ ++ ++ +* Angle PHI GLY 92 -93.00 -57.00 6 6.33 34.58 +++ + + * Angle PSI GLY 92 -48.00 -18.00 9 7.92 40.29 *+ + ++ + + + + Angle PHI ASN 93 -85.00 -59.00 13 10.14 39.06 ++ + +*+++++ +++ Angle PSI ASN 93 -45.00 -25.00 6 3.37 11.06 *++ + + + Angle PHI GLU 96 -157.00 -125.00 19 10.95 22.19 +++++++ ++++++++++*+ Angle PSI VAL 98 130.00 160.00 18 12.12 18.37 +++ ++*+++++++++++ + Angle PHI VAL 100 -145.00 -125.00 16 6.62 10.94 ++++++++++ +*++ + + Angle PSI ILE 102 143.00 165.00 16 7.78 15.03 ++ + +*+++++++ ++++ Angle PHI SER 108 -88.00 -50.00 7 3.86 11.37 + +* +++ + Angle PHI LYS 110 -109.00 -67.00 7 3.98 11.20 ++ + *+ + + Angle PSI ALA 112 118.00 144.00 13 6.14 13.05 ++ + + + +++++ * ++ Angle PSI LYS 114 134.00 164.00 8 3.89 9.77 + + ++ ++ *+ Angle PSI MET 117 116.00 154.00 20 16.78 23.58 +*++++++++++++++++++ Angle PHI TRP 118 -129.00 -69.00 19 12.72 20.84 +*++++++++++ +++++++ Angle PHI ILE 119 -72.00 -52.00 13 9.57 23.09 + + + +*++ +++ + ++ Angle PSI ILE 119 -41.00 -21.00 9 7.93 50.98 + + + +++ +*+ Angle PHI ASN 120 -107.00 -79.00 14 11.48 46.03 + + ++ ++ ++++ ++* + Angle PSI ASN 120 -9.00 11.00 9 5.17 16.32 + + + + + + + +* Angle PSI GLU 129 128.00 150.00 6 4.80 25.99 + +++ +* Angle PHI TRP 130 -127.00 -69.00 7 4.18 30.60 + + +* ++ + Angle PSI GLU 133 -49.00 -29.00 6 3.02 17.22 + ++ + +* Angle PSI GLU 134 -54.00 -34.00 11 6.09 14.96 +++ ++*++ ++ + Angle PSI LYS 136 -52.00 -32.00 11 9.04 21.74 *+ +++ + + ++ ++ Angle PHI ARG 137 -74.00 -54.00 8 5.46 16.81 ++ ++++ * + Angle PSI ARG 137 -51.00 -31.00 10 8.96 29.46 ++ *++ + + + ++ Angle PHI LEU 138 -91.00 -69.00 11 9.95 28.57 + * +++ + + ++ ++ Angle PSI LEU 138 -39.00 -15.00 8 10.37 39.93 + + + +++ + * Angle PHI HIS 139 -105.00 -65.00 8 6.59 30.89 + + ++ +* + + Angle PSI HIS 139 -39.00 -7.00 10 7.38 25.18 ++++ ++ + *++ Angle PSI LYS 140 -55.00 -35.00 11 12.70 51.62 ++ ++++* ++ + + Angle PHI LYS 141 -69.00 -49.00 13 9.44 31.72 +++ ++++* + ++++ Angle PSI LYS 141 -52.00 -32.00 9 5.18 15.66 + + ++ + ++* + Angle PHI LYS 142 -75.00 -55.00 13 7.09 17.73 ++++ +*++++ + + + Angle PSI LYS 142 -49.00 -29.00 13 6.29 13.03 ++ + *+ + +++++++ Angle PHI PHE 143 -76.00 -56.00 8 3.84 16.44 + + + + ++ + * Angle PSI PHE 143 -53.00 -33.00 11 8.14 21.85 ++ + + * +++ ++ + Angle PHI ILE 144 -73.00 -53.00 11 4.90 10.58 +++++ + ++ + +* Angle PSI ILE 144 -54.00 -34.00 15 10.02 27.28 +++ + ++++++++++ * Angle PHI GLU 145 -72.00 -52.00 9 7.73 29.39 + +++*++ + + Angle PSI GLU 145 -51.00 -31.00 13 10.31 47.84 +++++ ++++ +*+ + Angle PHI THR 146 -80.00 -60.00 15 19.90 71.12 +++++ ++++ +*+++ + Angle PSI THR 146 -47.00 -27.00 6 3.62 29.54 + + + * ++ Angle PSI PHE 147 -51.00 -31.00 12 12.53 44.82 ++ *+ ++ ++++++ Angle PHI LYS 148 -74.00 -54.00 7 5.39 16.43 + ++ + *+ + Angle PHI LYS 149 -74.00 -54.00 13 6.94 19.46 + + ++++ +++ +*++ 4 violated distance constraints. 91 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.63 +/- 0.22 A (1.27..2.05 A; 20 structures) Average heavy atom RMSD to mean : 2.13 +/- 0.22 A (1.82..2.64 A; 20 structures)