Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 20.59 57 0.0476 1.90 20 25.4 0.45 7 2.4558 15.72 2 21.17 79 0.0479 1.61 20 27.8 0.33 14 2.6134 13.80 3 21.75 67 0.0495 1.81 10 26.7 0.28 16 3.0584 17.48 4 22.15 64 0.0473 1.67 22 26.4 0.51 16 3.1640 20.53 5 22.50 75 0.0508 1.75 12 27.0 0.28 13 2.9886 17.45 6 22.96 78 0.0489 1.69 18 28.1 0.42 18 3.2592 23.96 7 23.00 69 0.0481 1.80 20 30.8 0.58 21 2.9700 16.76 8 23.07 79 0.0503 1.65 18 29.6 0.34 11 2.8305 18.14 9 23.39 79 0.0500 1.77 19 28.3 0.45 18 3.0881 19.01 10 23.69 65 0.0494 1.69 16 28.1 0.39 17 3.4937 21.36 11 23.85 77 0.0504 1.72 21 28.8 0.40 15 3.1907 22.71 12 24.08 76 0.0513 1.81 23 28.4 0.37 14 2.9565 18.10 13 24.16 73 0.0496 1.69 25 30.8 0.39 12 2.9850 24.14 14 24.51 83 0.0505 1.73 21 30.9 0.42 13 3.2477 18.36 15 24.65 72 0.0505 1.74 19 31.8 0.48 18 3.2469 25.21 16 24.90 79 0.0535 1.75 16 31.1 0.31 11 2.7891 17.18 17 24.91 83 0.0526 1.69 17 29.0 0.32 17 3.3597 19.50 18 24.98 82 0.0526 1.69 23 31.3 0.37 13 2.7886 17.10 19 25.07 85 0.0526 1.62 24 30.7 0.35 10 2.7987 20.77 20 25.35 71 0.0518 2.06 23 34.1 0.34 15 2.8888 17.47 Ave 23.54 75 0.0503 1.74 19 29.2 0.39 14 3.0087 19.24 +/- 1.34 7 0.0017 0.10 4 2.1 0.08 3 0.2505 2.94 Min 20.59 57 0.0473 1.61 10 25.4 0.28 7 2.4558 13.80 Max 25.35 85 0.0535 2.06 25 34.1 0.58 21 3.4937 25.21 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.65 14 0.29 0.60 +++ ++*+++ ++ ++ + peak 160 Upper H LEU 17 - H HIS 18 4.25 7 0.17 0.36 *+ + + + ++ peak 163 Upper QB HIS 18 - H VAL 79 4.35 10 0.22 0.51 + + * + + +++ ++ peak 1486 Upper QB HIS 18 - QQG VAL 79 3.94 10 0.22 0.49 + + + + + ++* ++ peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.54 9 0.25 0.60 + ++* + ++ + + peak 498 Upper HD2 HIS 18 - H SER 81 4.13 7 0.12 0.29 + * + + ++ + peak 495 Upper HE1 HIS 18 - QE LYS 114 3.42 10 0.20 0.34 +*+ + + + + ++ + peak 14 Upper HB VAL 20 - QB LEU 76 4.19 9 0.16 0.50 + + + +++++* peak 1401 Upper H PHE 21 - QQG VAL 100 5.00 6 0.15 0.30 +* ++ ++ peak 1914 Upper HB2 PHE 21 - QG2 THR 115 4.08 15 0.26 0.49 ++++* ++++ ++++++ peak 2644 Upper QD PHE 21 - QG2 ILE 63 4.08 6 0.16 0.36 + * + + ++ peak 760 Upper QD PHE 21 - QQG VAL 71 3.47 13 0.23 0.43 + + + + ++ ++ +*+++ peak 3330 Upper QD PHE 21 - H GLY 73 4.17 14 0.27 0.70 ++ ++++ ++ +++++* peak 1907 Upper QD PHE 21 - H VAL 75 4.59 12 0.23 0.49 + + +++ ++*++ ++ peak 677 Upper QD PHE 21 - QD1 ILE 102 4.55 8 0.16 0.34 ++ ++ + + * + peak 2348 Upper QE PHE 21 - QE TYR 23 4.06 8 0.14 0.49 + +++ ++ * + peak 745 Upper QE PHE 21 - QG2 ILE 63 4.43 7 0.16 0.34 + ++ *+ + + peak 1729 Upper QD PHE 26 - QB MET 35 4.06 8 0.17 0.40 ++ ++ + * + + peak 757 Upper HA PRO 29 - QD1 ILE 32 3.76 10 0.19 0.45 +* + + +++ + + + peak 2993 Upper HA VAL 31 - H MET 35 4.98 8 0.16 0.40 ++ *+ + + + + peak 2714 Upper HA VAL 31 - HZ2 TRP 135 4.05 9 0.18 0.47 + + + * ++ ++ + peak 554 Upper QQG VAL 31 - HE3 TRP 135 4.34 6 0.15 0.39 + * + + ++ peak 683 Upper H ASN 33 - HB3 ASN 33 3.30 10 0.20 0.29 ++++ ++ +*+ + peak 340 Upper H ASN 33 - QQD LEU 36 4.22 13 0.30 0.62 ++* +++ ++++++ + peak 351 Upper QB ASN 33 - H ARG 38 3.62 15 0.26 0.63 +++++ +++ ++* +++ + peak 594 Upper HA MET 35 - QG1 VAL 79 4.52 10 0.22 0.74 ++ + ++ +* + ++ peak 4264 Upper HA MET 35 - QQG VAL 79 3.98 10 0.20 0.29 ++ + + +++ * ++ peak 4265 Upper HA MET 35 - QG2 VAL 79 4.52 7 0.17 0.33 * + + ++ + + peak 4265 Upper HA LEU 36 - HG LEU 36 3.41 7 0.12 0.35 + +*+++ + peak 3072 Upper QG2 THR 39 - HD3 PRO 40 3.79 6 0.16 0.30 + ++ + * + peak 3172 Upper H ILE 42 - QG2 ILE 42 3.48 20 0.30 0.32 +*++++++++++++++++++ peak 55 Upper H ILE 42 - QG1 VAL 43 4.50 10 0.20 0.33 + + + +*++ + ++ peak 2047 Upper HA ILE 42 - QQG VAL 75 3.99 19 0.28 0.44 ++++ +++++++*+++++++ peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 7 0.17 0.41 + ++ ++ * + peak 2839 Upper QG2 ILE 42 - H LYS 74 4.31 17 0.27 0.38 +++++++++* ++ + ++++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.59 0.70 +++++++++++++++++*++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.50 0.60 +++*++++++++++++++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.21 20 0.29 0.47 ++++++++++++++*+++++ peak 455 Upper H ALA 45 - H THR 46 3.96 20 0.29 0.37 +++++++++*++++++++++ peak 507 Upper HA ALA 45 - H ARG 104 4.14 19 0.28 0.39 +++++++++ ++++*+++++ peak 9 Upper H THR 46 - QB GLU 105 5.05 20 0.38 0.44 +*++++++++++++++++++ peak 2072 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.32 0.42 +++++++++++++++++++* peak 2479 Upper QQD LEU 47 - HA VAL 100 4.11 18 0.29 0.37 +++++++++ + +++*++++ peak 2171 Upper H PHE 50 - H VAL 64 4.14 20 1.74 2.06 +++++++++++++++++++* peak 356 Upper QE PHE 50 - H VAL 98 4.85 18 0.36 0.71 ++++++++++++++++*+ peak 1873 Upper H GLN 51 - QG GLN 51 3.86 8 0.19 0.29 + + + + +*+ + peak 1170 Upper H GLN 51 - HA PRO 65 3.96 17 0.27 0.40 * ++++++++ ++++++++ peak 1161 Upper H PHE 53 - H VAL 64 4.77 10 0.20 0.45 ++ + + + +*+++ peak 1477 Upper HA ARG 54 - HD1 TRP 130 3.88 6 0.14 0.46 + ++ + + * peak 312 Upper H LEU 59 - HG LEU 59 3.67 7 0.15 0.54 + +*+ + + + peak 113 Upper QD1 LEU 59 - QD TYR 95 4.86 7 0.14 0.59 +++ + + * + peak 2219 Upper QD2 LEU 59 - QD TYR 95 4.86 12 0.24 0.52 +++ + *+++ ++ ++ peak 2198 Upper H ILE 63 - HG12 ILE 63 4.48 14 0.30 0.52 + + +++ ++ ++++++* peak 979 Upper H ILE 63 - QG2 THR 115 5.23 7 0.19 0.41 * ++ ++ + + peak 990 Upper QG2 ILE 63 - QD1 ILE 63 2.97 7 0.14 0.29 + + ++ + +* peak 1723 Upper QG2 ILE 63 - H TYR 116 4.62 6 0.11 0.51 + + + + * + peak 147 Upper HB3 PRO 65 - H SER 66 3.90 19 0.29 0.35 ++ ++++++++++++++*++ peak 2076 Upper H GLY 69 - H GLU 70 3.99 8 0.16 0.34 ++ * + + +++ peak 638 Upper H GLU 70 - H VAL 71 3.94 14 0.26 0.43 ++++ +++*+ +++++ peak 442 Upper HA LEU 76 - QQD LEU 76 3.00 6 0.10 0.41 + + ++* + peak 4017 Upper HB3 LEU 76 - H MET 77 3.98 9 0.19 0.51 ++* + + + ++ + peak 91 Upper QQD LEU 76 - H MET 77 3.56 11 0.20 0.53 ++ + + ++ + ++* + peak 87 Upper QQG VAL 79 - HG LEU 87 3.21 7 0.18 0.57 + *+ ++ + + peak 1818 Upper HA THR 80 - H ASP 82 3.87 12 0.21 0.32 ++++++ ++ * + + + peak 189 Upper HA GLU 83 - HD22 ASN 86 4.60 10 0.23 0.47 +++ + +* + ++ + peak 1644 Upper QD2 LEU 87 - QE TYR 116 4.14 7 0.14 0.39 ++ + + ++ * peak 527 Upper H GLU 96 - QG2 ILE 119 4.90 8 0.18 0.39 ++ + + + *++ peak 886 Upper HB VAL 98 - H THR 115 4.85 18 0.29 0.38 +++++*+++++ +++ ++++ peak 1919 Upper H VAL 100 - QD LYS 114 5.02 6 0.15 0.27 ++ + + * + peak 849 Upper H ILE 102 - HB ILE 102 3.57 19 0.28 0.31 +++++++++ +++++*++++ peak 579 Upper QG2 ILE 102 - QB MET 111 5.00 7 0.15 0.24 + + ++ + * + peak 827 Upper QD1 ILE 102 - HA ALA 112 4.68 16 0.23 0.33 +++++*+++ + ++++++ peak 853 Upper QQG VAL 103 - H ASP 106 4.85 20 0.39 0.54 +++++++++++*++++++++ peak 1988 Upper QQG VAL 103 - H GLU 109 4.01 6 0.17 0.24 + + +* + + peak 249 Upper H ARG 104 - H GLU 109 4.10 19 0.54 0.67 ++*++++++ ++++++++++ peak 251 Upper H ASP 106 - H SER 108 4.15 19 0.70 0.86 +*+++++++ ++++++++++ peak 2020 Upper H ASN 107 - HD22 ASN 107 4.83 11 0.30 0.75 + *++ + + + + +++ peak 1770 Upper H ASN 107 - H SER 108 3.00 19 0.43 0.52 +++++++*+ ++++++++++ peak 424 Upper H GLU 109 - H LYS 110 4.15 19 0.41 0.47 ++++*++++ ++++++++++ peak 2148 Upper HB2 GLU 109 - H LYS 110 4.10 8 0.13 0.27 + + + *++ + + peak 4151 Upper H LYS 110 - HB3 LYS 110 3.39 6 0.19 0.44 + ++ * + + peak 2031 Upper HA LYS 121 - QE MET 126 3.44 7 0.23 0.56 + + +++ + * peak 4393 Upper HA TRP 130 - HD1 TRP 130 3.88 7 0.16 0.53 + + + + ++ * peak 736 Upper QD PHE 132 - H GLU 134 4.38 17 0.27 0.55 +++++++++++++ +*++ peak 182 Upper HA TRP 135 - HA LEU 138 4.40 20 0.39 0.51 +++++++++++++++*++++ peak 4163 Upper H LEU 138 - QD1 LEU 138 3.83 20 0.34 0.45 +++++++++++++++*++++ peak 3154 Upper H LEU 138 - QD2 LEU 138 3.83 20 0.33 0.40 +++++++++++++*++++++ peak 998 Upper QE LYS 141 - HA ILE 144 4.19 16 0.22 0.28 + ++ +++ ++++ +++++* peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.36 0.39 ++++*+++++++++++++++ peak 2091 Upper QE PHE 147 - HB ILE 150 4.18 10 0.18 0.22 +++* + ++ + ++ peak 783 Upper H ASP 172 - H GLN 173 4.10 11 0.12 0.22 + + ++ + *++++ + peak 42 VdW CG1 VAL 20 - C VAL 20 2.90 9 0.14 0.33 + * + + + ++ ++ VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.31 ++++++*+++++++++++++ VdW HA ASN 33 - O ARG 38 2.30 12 0.20 0.26 + + + + *+ ++++++ VdW O ASN 33 - CA ASP 37 2.90 9 0.19 0.28 ++++*+ + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.25 0.30 +*++++++++++++++++++ VdW CA PHE 50 - O VAL 64 2.90 13 0.20 0.30 + + +++ ++++ +++* VdW HA PHE 50 - O VAL 64 2.30 15 0.27 0.39 + + *++ ++++++++++ VdW N GLN 51 - O VAL 64 2.75 14 0.25 0.34 + +++ +++++++++* VdW CG2 ILE 63 - C ILE 63 2.90 14 0.21 0.33 * + +++ ++ +++++++ VdW CG1 VAL 103 - C VAL 103 2.90 9 0.16 0.30 +++++ +* + + VdW CG ASN 107 - O ASN 107 2.80 6 0.07 0.33 + ++ * + + VdW C ASN 107 - N GLU 109 2.95 19 0.22 0.25 ++++*++++ ++++++++++ VdW O ASN 107 - N GLU 109 2.75 19 0.23 0.28 ++++*++++ ++++++++++ VdW O SER 108 - C GLU 109 2.80 8 0.20 0.35 + + + +++ * + VdW O ASN 120 - C LYS 121 2.80 9 0.21 0.48 + + ++ ++ +* + VdW HA ASP 123 - CD PRO 124 2.60 7 0.14 0.30 + + * ++ + + VdW CG TRP 135 - C TRP 135 2.90 6 0.11 0.25 + + + + * + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.28 +++++++++++++*++++++ Angle PSI THR 39 120.00 150.00 19 18.59 25.21 + ++++++++++++*+++++ Angle PSI PRO 40 116.00 150.00 17 6.23 8.86 ++++++++++++* ++++ Angle PHI ILE 42 -128.00 -98.00 14 5.96 8.84 ++ ++ + *++ ++++++ Angle PHI VAL 43 -130.00 -110.00 8 5.06 7.46 + + +++* + + Angle PSI LEU 47 94.00 144.00 20 13.68 17.42 +++++++++*++++++++++ Angle PHI GLN 51 -165.00 -141.00 8 4.15 8.52 + *+ +++++ Angle PSI CYS 62 148.00 170.00 13 6.61 12.70 ++++ +++++ + +* + Angle PHI ILE 63 -151.00 -129.00 15 9.45 18.34 ++++++++++ +++* + Angle PHI VAL 64 -148.00 -124.00 16 6.57 12.05 + ++++++++++++*+ + Angle PSI HIS 72 117.00 165.00 6 4.03 7.17 * ++ + + + Angle PHI ASP 88 -73.00 -53.00 6 4.44 14.00 + + ++ + * Angle PHI ASP 106 -81.00 -55.00 12 5.79 10.28 + +++ + * +++ +++ Angle PHI SER 108 -88.00 -50.00 20 8.12 9.71 +++++++++++*++++++++ Angle PHI LYS 110 -109.00 -67.00 8 5.86 15.87 + + *+++ + + Angle PHI TYR 116 -125.00 -97.00 6 3.63 7.18 + * + + + + Angle PSI ASN 120 -9.00 11.00 8 4.73 8.70 ++ + + + ++ * Angle PHI LEU 138 -91.00 -71.00 11 5.05 7.56 + +++++++ ++ * 91 violated distance constraints. 17 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.83 +/- 0.19 A (0.62..1.42 A; 20 structures) Average heavy atom RMSD to mean : 1.36 +/- 0.20 A (1.13..1.96 A; 20 structures)