Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 23.76 62 0.0617 1.26 18 22.2 0.30 17 2.6581 12.93 2 23.80 73 0.0612 1.29 16 23.1 0.34 15 2.6984 13.58 3 24.05 70 0.0627 1.25 14 21.4 0.31 16 2.6570 14.10 4 24.13 69 0.0621 1.19 14 22.9 0.34 16 2.6650 12.43 5 24.13 64 0.0619 1.26 15 22.3 0.31 18 2.7207 12.68 6 24.18 69 0.0620 1.19 14 22.1 0.30 16 2.8051 12.37 7 24.35 66 0.0625 1.26 13 21.2 0.33 18 2.7771 13.12 8 24.64 73 0.0626 1.20 17 22.4 0.31 17 2.7619 12.32 9 24.67 71 0.0626 1.18 12 22.9 0.30 19 2.8422 12.86 10 24.85 77 0.0626 1.21 20 23.3 0.32 15 2.7270 12.80 11 24.89 65 0.0626 1.20 15 23.1 0.32 20 2.8327 15.00 12 24.93 72 0.0633 1.27 16 22.0 0.31 15 2.7600 12.90 13 25.00 78 0.0645 1.27 14 21.9 0.31 16 2.4343 12.42 14 25.09 73 0.0632 1.20 17 22.1 0.34 17 2.8584 13.20 15 25.16 68 0.0627 1.27 16 23.7 0.30 16 2.9243 15.23 16 25.31 66 0.0635 1.26 17 23.1 0.31 17 2.6726 14.67 17 25.33 76 0.0619 1.18 20 24.6 0.32 19 2.9453 12.85 18 25.38 66 0.0637 1.26 15 23.9 0.34 17 2.7861 14.40 19 25.45 67 0.0628 1.26 16 23.8 0.32 15 2.9144 15.48 20 25.65 71 0.0631 1.19 19 23.8 0.30 16 2.9962 16.64 Ave 24.74 70 0.0627 1.23 16 22.8 0.32 17 2.7718 13.60 +/- 0.57 4 0.0007 0.04 2 0.9 0.01 1 0.1251 1.21 Min 23.76 62 0.0612 1.18 12 21.2 0.30 15 2.4343 12.32 Max 25.65 78 0.0645 1.29 20 24.6 0.34 20 2.9962 16.64 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 5.34 20 0.27 0.28 ++++++++++++++*+++++ peak 83 Upper H LEU 17 - HB3 LEU 17 3.11 20 0.50 0.50 ++++++++++++++++++*+ peak 1971 Upper H HIS 18 - HB3 HIS 18 3.53 20 0.25 0.26 +*++++++++++++++++++ peak 852 Upper H HIS 18 - HA3 GLY 78 4.66 20 0.40 0.44 +++++++++++++*++++++ peak 861 Upper HA HIS 18 - HD2 HIS 18 4.40 6 0.18 0.27 + + + * + + peak 493 Upper HB3 HIS 18 - HD2 HIS 18 3.47 20 0.35 0.39 ++++++++++++++++++*+ peak 490 Upper HD2 HIS 18 - QG2 VAL 79 4.58 19 0.23 0.30 ++++++++ +++++++++*+ peak 498 Upper HA ASN 19 - HB VAL 20 4.74 9 0.16 0.42 + + ++++ * + + peak 112 Upper HB2 ASN 19 - H GLY 78 4.28 20 0.84 0.88 ++++++++++++*+++++++ peak 950 Upper HB3 ASN 19 - HB VAL 75 4.06 20 0.44 0.50 ++++++++++*+++++++++ peak 125 Upper H VAL 20 - HB3 LEU 76 3.58 20 0.59 0.70 ++++++++++++++++++*+ peak 797 Upper HA VAL 20 - HB VAL 113 4.14 20 0.60 0.67 +++++++++++++++++*++ peak 856 Upper QG1 VAL 20 - HA LYS 114 5.34 9 0.19 0.46 + + +++* + + + peak 867 Upper QG2 VAL 20 - HA PHE 21 4.71 11 0.29 0.58 +++ + * ++ ++ ++ peak 3779 Upper HA ASP 30 - HB3 ASN 33 3.76 20 0.46 0.97 ++++++++++++++++++*+ peak 2508 Upper HA ASP 30 - HD22 ASN 33 3.71 6 0.15 0.30 + + * + + + peak 1631 Upper QG1 VAL 31 - H ILE 32 3.89 7 0.15 0.27 + ++ +* + + peak 379 Upper QG2 VAL 31 - HB ILE 32 4.49 6 0.15 0.51 + + ++ + * peak 2668 Upper H ILE 32 - HB3 ASN 33 4.75 20 0.92 1.11 ++*+++++++++++++++++ peak 380 Upper HB ILE 32 - HD22 ASN 33 4.69 6 0.14 0.34 + + + + +* peak 1834 Upper QG2 ILE 32 - HG3 PRO 40 3.89 16 0.26 0.33 *+++++++++ + +++++ peak 3669 Upper H ASN 33 - HB3 ASN 33 3.07 14 0.31 0.46 ++*+++++++ +++ + peak 340 Upper HB3 ASN 33 - HD22 ASN 33 3.78 14 0.16 0.24 ++++++++++ +++ * peak 1629 Upper HB3 ASN 33 - QG1 VAL 34 3.55 6 0.29 1.08 * ++ +++ peak 1467 Upper HB3 PRO 40 - H GLU 41 3.05 20 0.49 0.51 ++++++++*+++++++++++ peak 228 Upper HG2 PRO 40 - HA2 GLY 78 4.91 20 0.70 0.73 ++++++++*+++++++++++ peak 3783 Upper HG3 PRO 40 - H GLU 41 4.87 20 0.34 0.36 ++++++++*+++++++++++ peak 233 Upper HG3 PRO 40 - HB2 LEU 76 4.02 20 0.44 0.58 +++++++++++++++++++* peak 2534 Upper HB3 GLU 41 - HG3 GLU 41 2.49 20 0.49 0.51 ++++++++++++++*+++++ peak 796 Upper HA ILE 42 - QG1 VAL 75 3.83 20 0.48 0.51 +++++++++++*++++++++ peak 2793 Upper HA ILE 42 - HB2 LEU 76 4.77 20 0.40 0.43 ++++++++++++++++++*+ peak 2839 Upper HG13 ILE 42 - H VAL 43 4.76 20 0.29 0.37 +++++++++++++++++++* peak 2140 Upper H SER 44 - HG3 LYS 74 5.50 15 0.25 0.37 +* +++++ +++ +++ ++ peak 72 Upper QG2 THR 46 - HB3 GLU 70 3.24 9 0.21 0.28 + +*++ + +++ peak 3344 Upper HG LEU 47 - H PHE 50 4.95 7 0.19 0.25 +*+ + + ++ peak 1734 Upper QD2 LEU 47 - HB VAL 100 3.22 20 0.33 0.42 +++++++*++++++++++++ peak 3254 Upper H ARG 58 - QD1 LEU 59 5.50 6 0.17 0.28 +++ * + + peak 2174 Upper QD2 LEU 59 - HB3 TYR 60 5.50 8 0.19 0.31 + + + ++++* peak 3441 Upper QD2 LEU 59 - QD TYR 60 5.50 6 0.17 0.29 + + + +* + peak 701 Upper H TYR 60 - HB2 MET 126 5.50 10 0.20 0.48 + + ++ +*++++ peak 789 Upper H ILE 63 - HB3 TRP 118 4.89 11 0.23 0.52 ++ + +*+ ++ ++ + peak 987 Upper HA3 GLY 69 - HB2 GLU 70 5.50 20 0.24 0.29 +++++++++*++++++++++ peak 427 Upper HB2 LEU 76 - H MET 77 4.05 20 0.46 0.52 +++++++++++++++++++* peak 89 Upper QG2 VAL 79 - HB3 LEU 84 4.93 20 0.39 0.47 ++++++++*+++++++++++ peak 588 Upper HA SER 81 - HB2 LEU 84 4.15 20 0.24 0.29 +*++++++++++++++++++ peak 576 Upper H ASN 86 - HG LEU 87 4.92 20 0.70 0.77 +++++++++++*++++++++ peak 310 Upper H ASN 86 - QD1 LEU 87 5.01 19 0.26 0.35 ++++*++++++ ++++++++ peak 2182 Upper HB2 ASN 86 - HD22 ASN 86 3.70 17 0.24 0.37 + ++ +++++++ ++++++* peak 1643 Upper HB3 ASN 86 - HG LEU 87 5.05 19 0.26 0.31 ++++++++++++*++++++ peak 1849 Upper QG1 VAL 98 - QG2 VAL 100 4.74 20 0.65 0.76 +++++++++++*++++++++ peak 4545 Upper QG2 VAL 98 - H THR 99 3.79 14 0.18 0.24 +*++ ++ ++ +++ +++ peak 2462 Upper HA THR 99 - QG1 VAL 100 3.87 20 0.64 0.69 +++++++++++++++*++++ peak 2475 Upper HA THR 99 - QG2 VAL 100 4.45 20 0.76 0.80 +++++++++++++++++*++ peak 713 Upper HB VAL 100 - H GLY 101 3.28 20 0.58 0.61 ++++++++*+++++++++++ peak 968 Upper QG2 VAL 100 - HB3 MET 117 5.42 11 0.20 0.26 + + + + ++ ++ *++ peak 4543 Upper HB ILE 102 - QG1 VAL 113 3.97 20 0.29 0.35 *+++++++++++++++++++ peak 4531 Upper QG2 VAL 103 - HB2 LYS 110 3.27 7 0.11 0.29 + + * +++ + peak 3227 Upper HB3 ASP 106 - HB2 ASN 107 4.48 20 0.54 0.57 +++++++++++++++++*++ peak 779 Upper HD22 ASN 107 - HB3 GLU 109 4.62 12 0.22 0.49 + ++ +++ *++++ + peak 4145 Upper H LYS 110 - HB2 LYS 110 3.32 12 0.17 0.31 ++++ ++*+ ++ ++ peak 95 Upper HB3 LYS 110 - H MET 111 3.56 11 0.17 0.34 *+++ ++++ + ++ peak 269 Upper HA MET 111 - QG2 VAL 113 5.04 20 0.39 0.47 ++++++++++++++++*+++ peak 2803 Upper HG3 MET 111 - H ALA 112 4.79 19 0.25 0.27 ++++++++ +*+++++++++ peak 28 Upper H ALA 112 - QG2 VAL 113 4.12 9 0.21 0.35 + + +*++ + + + peak 31 Upper HA ALA 112 - QG1 VAL 113 4.07 20 1.23 1.29 +*++++++++++++++++++ peak 2812 Upper HA ALA 112 - QG2 VAL 113 4.17 9 0.21 0.32 + + +*++ + + + peak 2802 Upper H VAL 113 - QG1 VAL 113 3.33 19 0.27 0.36 +*++++++ +++++++++++ peak 2805 Upper HB VAL 113 - H LYS 114 3.36 20 0.71 0.75 ++++++++*+++++++++++ peak 1206 Upper HB3 TRP 118 - HZ3 TRP 118 5.50 20 0.93 0.94 +++++++++++++++*++++ peak 3686 Upper HB3 LYS 121 - H ASP 123 5.50 16 0.26 0.42 + +++ ++ ++++ +*++++ peak 747 Upper HG3 PRO 124 - H ASP 125 3.67 18 0.26 0.41 +*++++++ +++++ +++++ peak 1092 Upper H ASP 125 - HG2 MET 126 4.55 13 0.23 0.35 +++ +++ ++*+ +++ peak 1095 Upper H ARG 137 - HG3 ARG 137 4.14 20 0.24 0.25 ++*+++++++++++++++++ peak 2202 Upper HA GLU 145 - HG3 GLU 145 3.21 6 0.10 0.37 + + * + + + peak 1173 Upper HB3 GLU 145 - H THR 146 3.66 6 0.07 0.24 + + + * + + peak 1356 Upper H GLU 152 - HB3 GLU 152 3.02 13 0.21 0.36 *+++ ++++++ ++ + peak 1447 Upper H CYS 153 - HB3 LYS 154 5.16 19 0.72 0.78 + ++++++++++++*+++++ peak 481 Upper H LYS 154 - HB3 LYS 154 3.05 19 0.49 0.54 + +++++++++*++++++++ peak 252 Upper H LYS 154 - HD3 LYS 154 4.30 20 0.52 0.58 *+++++++++++++++++++ peak 409 VdW HA ASN 19 - O LEU 76 2.30 18 0.23 0.28 ++++++++++++ + +++*+ VdW N VAL 20 - CG1 VAL 20 2.85 6 0.09 0.22 + +++ * + VdW HA VAL 20 - HG11 VAL 113 2.00 7 0.11 0.27 + + *+ + + + VdW CG1 VAL 20 - C VAL 20 2.90 11 0.17 0.31 +++ + + ++ ++ +* VdW CG2 VAL 20 - C VAL 20 2.90 9 0.13 0.31 + + ++++ * + + VdW HA ASP 28 - CD PRO 29 2.60 15 0.22 0.28 ++ +++ + ++++ +++*+ VdW O ASP 28 - CG2 VAL 31 2.90 7 0.10 0.23 + + ++ + + * VdW HA ASP 30 - HD22 ASN 33 1.95 6 0.07 0.32 + ++ +*+ VdW H VAL 31 - CG2 VAL 31 2.55 6 0.09 0.31 + + +* + + VdW O LEU 36 - CB ASP 37 2.90 13 0.20 0.25 +++++++++* + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++*++++ VdW CD1 LEU 47 - HB2 PHE 50 2.60 20 0.24 0.32 ++++++++++++++++*+++ VdW N LEU 87 - CD2 LEU 87 3.05 20 0.29 0.30 +++++*++++++++++++++ VdW N VAL 98 - CG2 VAL 98 2.85 9 0.18 0.22 +*+ + + + + ++ VdW CG1 VAL 100 - C VAL 100 2.90 20 0.26 0.27 +++++++++++++++*++++ VdW CG1 VAL 113 - C VAL 113 2.90 20 0.26 0.29 ++++++++*+++++++++++ VdW CG1 VAL 113 - N LYS 114 3.05 17 0.22 0.27 +++ *+++ ++++++++++ VdW O ASN 120 - C LYS 121 2.80 18 0.27 0.34 +*++++++ ++++ ++++++ VdW HA ASP 123 - CD PRO 124 2.60 20 0.26 0.30 ++++++++++++++++*+++ Angle PSI LEU 17 123.00 153.00 17 5.36 6.36 ++++*+++ ++ ++ +++++ Angle PHI ILE 32 -73.00 -53.00 18 7.17 8.92 ++++++++++++++++*+ Angle PSI VAL 34 -51.00 -31.00 19 7.37 11.98 + +++++++++++++*++++ Angle PSI MET 35 -35.00 -15.00 19 9.47 12.37 +++++*++++++ +++++++ Angle PHI LEU 36 -115.00 -83.00 13 6.51 9.36 ++++++++++ + + * Angle PSI LEU 36 -34.00 10.00 19 13.12 16.64 ++++++++++++ ++++++* Angle PSI PRO 40 116.00 150.00 20 12.00 12.73 +++++++++*++++++++++ Angle PSI LEU 47 94.00 144.00 14 5.67 7.83 + +++ ++++ +++ * ++ Angle PHI GLN 51 -165.00 -141.00 6 4.52 6.76 +*+ ++ + Angle PSI GLU 70 128.00 164.00 12 5.01 6.00 *+ + ++ ++ + ++++ Angle PSI LEU 76 104.00 128.00 20 10.95 12.28 +++++++++*++++++++++ Angle PSI GLU 85 -50.00 -30.00 19 6.12 7.63 +*+++++++++++++++++ Angle PHI GLU 105 -68.00 -48.00 15 5.54 6.88 ++* +++++ + + ++ +++ Angle PSI ASP 106 -47.00 -11.00 12 5.09 5.79 + + +++ + + ++++ * Angle PSI MET 117 116.00 154.00 20 8.18 10.18 ++++++++*+++++++++++ Angle PHI TRP 118 -129.00 -69.00 20 8.65 11.24 ++++++++*+++++++++++ Angle PHI ILE 119 -72.00 -52.00 10 5.38 10.62 ++ + ++ +*+++ Angle PSI ASN 120 -9.00 11.00 19 6.28 7.82 ++*+++++ +++++++++++ Angle PHI CYS 153 -71.00 -51.00 19 7.79 9.09 + ++++*+++++++++++++ 79 violated distance constraints. 19 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.43 +/- 0.09 A (0.28..0.57 A; 20 structures) Average heavy atom RMSD to mean : 0.92 +/- 0.10 A (0.78..1.17 A; 20 structures)