Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 116.90 15 0.0488 1.66 0 0.0184 0.11 40 49.6 0.48 9 2.1924 11.39 2 118.72 17 0.0488 1.36 2 0.0288 0.22 55 54.1 0.42 16 2.6375 13.50 3 119.13 16 0.0489 1.52 0 0.0280 0.14 45 51.9 0.56 17 2.5029 10.49 4 119.15 17 0.0492 1.56 0 0.0273 0.16 39 51.1 0.41 16 2.6923 11.66 5 119.38 16 0.0487 1.51 0 0.0295 0.18 45 53.5 0.54 15 2.5720 11.57 6 119.54 15 0.0492 1.77 0 0.0259 0.14 48 50.7 0.50 12 2.2724 12.83 7 119.61 16 0.0491 1.68 0 0.0258 0.15 48 53.6 0.47 14 2.3812 10.09 8 121.21 19 0.0495 1.59 0 0.0151 0.08 56 53.3 0.39 13 2.1597 10.22 9 121.61 20 0.0494 1.46 0 0.0263 0.15 55 55.0 0.38 13 2.5535 11.87 10 121.79 17 0.0493 1.45 0 0.0342 0.17 50 57.2 0.43 14 2.6468 12.26 11 121.95 16 0.0493 1.57 0 0.0245 0.13 54 53.8 0.44 16 2.7465 12.34 12 121.95 16 0.0491 1.64 0 0.0281 0.15 47 56.3 0.58 14 2.6114 12.79 13 122.54 16 0.0496 1.39 0 0.0274 0.17 48 54.0 0.51 13 2.6188 14.15 14 122.77 16 0.0493 1.60 0 0.0218 0.14 62 58.1 0.42 9 2.1594 10.69 15 123.01 15 0.0500 1.58 4 0.0394 0.23 44 52.9 0.42 10 2.2566 12.62 16 123.24 17 0.0497 1.54 0 0.0196 0.10 51 56.3 0.46 15 2.3789 11.98 17 123.82 13 0.0493 1.37 0 0.0162 0.09 59 60.6 0.59 15 2.4737 10.56 18 124.04 15 0.0498 1.51 0 0.0203 0.13 47 55.3 0.47 14 2.5542 11.52 19 124.33 15 0.0497 1.60 0 0.0272 0.15 59 58.3 0.45 12 2.3676 11.00 20 124.48 13 0.0499 1.56 0 0.0120 0.07 46 57.0 0.51 14 2.5095 13.35 Ave 121.46 16 0.0493 1.55 0 0.0248 0.14 50 54.6 0.47 14 2.4644 11.84 +/- 2.11 2 0.0004 0.10 1 0.0064 0.04 6 2.7 0.06 2 0.1782 1.12 Min 116.90 13 0.0487 1.36 0 0.0120 0.07 39 49.6 0.38 9 2.1594 10.09 Max 124.48 20 0.0500 1.77 4 0.0394 0.23 62 60.6 0.59 17 2.7465 14.15 Cut 0.90 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA2 GLY 50 - HG3 PRO 52 3.60 8 0.78 0.97 * ++ +++ + + peak 9683 QD1 LEU 132 - QG2 ILE 136 Upper QG2 THR 51 - HG3 PRO 52 4.87 7 0.87 0.94 * + + ++ ++ peak 8228 QG2 THR 51 - QE MET 113 Upper HA GLN 62 - QG2 VAL 63 4.05 20 1.36 1.43 ++++++++++++++*+++++ peak 8366 Upper HA GLU 75 - HG3 GLU 75 3.07 8 0.87 0.95 * ++ ++ ++ + peak 2232 Upper H LYS 86 - HG2 LYS 86 3.25 17 1.00 1.26 +++++++++++*++++ + peak 6982 Upper H LYS 86 - HB3 LEU 87 4.67 20 1.37 1.58 *+++++++++++++++++++ peak 8868 Upper H GLU 90 - QG2 ILE 91 4.39 20 1.32 1.47 +++++++*++++++++++++ peak 10074 Upper H THR 92 - HB2 LYS 93 4.58 6 0.89 1.36 *+ +++ + peak 10092 Upper HB THR 92 - HB3 ASN 96 4.10 7 0.68 1.06 + +++* + + peak 10122 HA LEU 95 - HB3 ASN 96 Upper QG2 THR 92 - HA LYS 93 4.41 19 0.94 0.97 +++++++++++++++++*+ peak 10090 Upper H LYS 93 - HG3 LYS 93 3.65 11 0.92 1.02 ++++++++ + + * peak 3056 Upper HA ASN 96 - QD2 LEU 97 3.79 7 0.86 1.77 ++ * ++ ++ peak 11427 Upper QD2 LEU 97 - HB2 PRO 98 4.30 17 1.31 1.68 +++++ *+++++ ++++ ++ peak 8304 Upper HA THR 99 - HB2 SER 100 4.16 6 0.76 1.13 + +++ + * peak 10161 HA THR 99 - HA ALA 104 Upper HB2 ASN 130 - HB2 GLU 131 4.73 13 0.90 1.12 +++++ ++ + +++*+ peak 9541 Upper HA GLN 133 - QB ALA 134 4.07 20 0.92 0.94 ++++++++++++++*+++++ peak 9614 Upper HA ALA 135 - H ASP 137 3.12 17 1.09 1.24 ++ +++++*+ ++++++++ peak 9336 HB3 LEU 79 - QE MET 113 Upper HB2 ASP 137 - HA SER 138 4.48 17 0.89 1.13 + +++*+ +++ ++++++++ peak 9716 VdW HA MET 11 - CD PRO 12 2.60 11 0.21 0.30 + + +* +++ + ++ + VdW CA LEU 26 - CD2 LEU 26 3.00 11 0.17 0.26 ++ + * ++ ++ + + + VdW HA LEU 26 - CD2 LEU 26 2.60 11 0.20 0.47 ++ +++ ++ ++ * + VdW N LYS 34 - HG2 LYS 34 2.45 18 0.28 0.34 ++++++++ +++++*+ +++ VdW CG PHE 38 - C PHE 38 2.90 6 0.14 0.25 * ++ + + + VdW CG PHE 45 - C PHE 45 2.90 6 0.15 0.22 ++ +++ * VdW CE MET 46 - HA TYR 115 2.60 9 0.18 0.29 + + ++ * ++ ++ VdW CG GLN 47 - C GLN 47 2.90 11 0.16 0.24 + * ++++ ++ + ++ VdW CG ARG 49 - C ARG 49 2.90 6 0.06 0.22 + + + * ++ VdW HA ILE 56 - CD PRO 57 2.60 19 0.24 0.27 +*++++++++++ +++++++ VdW CG2 ILE 56 - C ILE 56 2.90 6 0.11 0.32 + + + * + + VdW CG2 ILE 56 - HD2 PRO 57 2.60 7 0.12 0.37 + + +* + + + VdW HA ILE 58 - HA VAL 63 2.00 13 0.22 0.36 ++++ + ++ *+ + + ++ VdW O MET 59 - O GLN 62 2.60 7 0.17 0.32 + + *+ ++ + VdW CG2 VAL 63 - C VAL 63 2.90 15 0.22 0.30 +++ +++*+ + + +++++ VdW O VAL 71 - HB3 GLU 75 2.30 13 0.21 0.36 + ++* ++ ++ ++ +++ VdW HA LEU 72 - CD1 LEU 72 2.60 8 0.16 0.34 + + *++ ++ + VdW O LEU 72 - HG2 GLU 75 2.30 8 0.15 0.27 + ++++ +* + VdW O LEU 72 - HG2 LYS 76 2.30 14 0.25 0.45 ++ +++ ++++++*++ VdW HG3 GLU 75 - C GLU 75 2.50 14 0.29 0.40 * ++++ +++++++ ++ VdW HB3 LYS 76 - CD1 LEU 87 2.60 11 0.21 0.37 ++ +*++ ++ +++ VdW C LYS 85 - HG2 LYS 86 2.50 15 0.24 0.51 + ++++++ +++ + ++ +* VdW N LYS 86 - HG2 LYS 86 2.45 7 0.16 0.38 + + + + ++ * VdW CZ2 TRP 88 - HA ARG 109 2.60 11 0.21 0.45 +++ + ++++++ * VdW H ILE 91 - CG1 ILE 91 2.55 15 0.26 0.37 ++ ++ ++ *++++++++ VdW H ILE 91 - HG12 ILE 91 1.95 18 0.30 0.45 ++++++ +++++++*++++ VdW CB THR 92 - HB2 LEU 97 2.60 8 0.12 0.35 +++ +*+ ++ VdW HB THR 92 - HB2 LEU 97 2.00 9 0.19 0.47 *+ + ++++ ++ VdW O LEU 95 - CB ASN 96 2.90 8 0.24 0.59 + + + ++*+ + VdW O LEU 95 - HB2 ASN 96 2.30 12 0.23 0.43 ++++ ++ + ++ +*+ VdW H ASN 96 - H LEU 97 1.90 12 0.21 0.41 +++*+ +++ + ++ + VdW CA ASN 96 - HD21 ASN 96 2.55 12 0.23 0.34 + +++++ ++ + ++* VdW CA LEU 97 - CD2 LEU 97 3.00 15 0.20 0.27 +++++ ++++++ *+ + + VdW HA LEU 97 - CD PRO 98 2.60 12 0.20 0.31 ++ ++ ++++ + *+ + VdW HG2 PRO 98 - CG1 ILE 101 2.60 6 0.11 0.35 +++ + + * VdW HG2 PRO 98 - HG13 ILE 101 2.00 8 0.13 0.42 * ++++ + ++ VdW HG2 PRO 98 - CD1 ILE 101 2.60 8 0.12 0.28 + ++ ++ + * + VdW O TYR 112 - N LEU 116 2.75 16 0.29 0.54 +++ *+++++++ +++ + + VdW O TYR 112 - O LEU 116 2.60 10 0.17 0.44 ++++ ++++ + * VdW HB2 LYS 114 - CE LYS 114 2.60 6 0.08 0.30 + ++* ++ VdW N TYR 115 - CD1 TYR 115 3.05 7 0.14 0.58 + + ++ + * + VdW N TYR 115 - CD2 TYR 115 3.05 12 0.24 0.47 + + * +++ ++ ++ + + VdW N TYR 117 - CD PRO 118 3.05 9 0.17 0.24 ++ * + + + + + + VdW N TYR 117 - HD2 PRO 118 2.45 14 0.24 0.32 ++ * + +++++++ +++ VdW H TYR 117 - HD2 PRO 118 1.95 9 0.20 0.43 *+++ + ++ + + VdW CB TYR 117 - CD PRO 118 3.20 11 0.23 0.35 + + +++ + + + *+ + VdW HB3 TYR 117 - CD PRO 118 2.60 6 0.14 0.37 + + * + ++ VdW H LEU 126 - CD2 LEU 126 2.55 6 0.10 0.44 + + +++ * VdW CD1 LEU 132 - CD1 ILE 136 3.20 11 0.19 0.43 ++ +++ +* ++ + + VdW O LEU 132 - CD1 ILE 136 2.90 10 0.14 0.31 +++ + +++ + *+ Angle PHI TYR 27 -84.00 -44.00 6 4.01 9.54 ++ + + *+ Angle PSI TYR 27 -54.00 -30.00 6 4.60 8.74 + + *+ ++ Angle PSI GLU 28 -52.00 32.00 9 5.03 9.69 *++++ ++ + + Angle PSI LEU 29 -52.00 -24.00 16 6.96 11.09 +++*++++ +++ + ++++ Angle PHI ASP 30 -117.00 -69.00 11 4.82 9.09 +++ + +++ *+++ Angle PSI THR 51 70.00 202.00 17 8.75 13.50 +*+ ++++++ +++++ +++ Angle PHI VAL 63 -122.50 -52.00 13 6.37 12.83 ++ ++*++ +++ + ++ Angle PSI VAL 71 -56.00 -36.00 20 9.30 12.26 +++++++++*++++++++++ Angle PHI VAL 73 -83.10 -52.60 7 4.66 7.28 + + ++* + + Angle PHI THR 74 -70.60 -50.60 8 4.28 7.67 ++ + *+ + + + Angle PHI VAL 80 -76.10 -56.10 14 6.20 11.18 +++*++++++ ++++ Angle PHI VAL 82 -77.50 -57.50 14 5.95 9.76 +++*+ + +++++ *+ + Angle PSI THR 110 -57.60 -23.40 7 3.84 7.96 *+ + + + + + Angle PSI LYS 114 -50.90 -20.20 9 5.01 11.87 + + *+ ++++ + Angle PSI TYR 115 -49.80 2.80 6 3.51 11.66 ++*+ + + Angle PSI GLU 120 -57.00 -35.90 6 3.61 13.35 + + ++ + * Angle PHI CYS 121 -79.50 -46.60 7 2.77 10.33 + + *+ + ++ Angle PSI CYS 121 -56.40 -29.40 9 4.67 8.68 ++ ++* ++ ++ Angle PSI LYS 123 -35.70 15.40 15 7.26 14.15 ++ ++ + ++*+++++++ Angle PHI ASN 139 -81.20 -44.40 6 4.31 6.79 + + ++ + * 18 violated distance restraints. 50 violated van der Waals restraints. 20 violated angle restraints. RMSDs for residues 25..141: Average backbone RMSD to mean : 0.75 +/- 0.14 A (0.53..1.01 A; 20 structures) Average heavy atom RMSD to mean : 1.19 +/- 0.14 A (0.98..1.42 A; 20 structures)