Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 13.43 56 0.0464 0.68 19 22.8 0.42 17 3.0275 17.55 2 14.57 52 0.0483 0.94 20 22.2 0.37 14 3.3496 18.12 3 14.81 57 0.0480 0.71 20 26.1 0.33 21 3.2605 21.19 4 14.82 43 0.0422 0.80 27 25.5 0.40 18 3.5286 19.46 5 18.12 75 0.0555 1.02 19 27.6 0.42 20 3.6358 19.92 6 19.25 72 0.0568 0.92 31 27.6 0.44 23 3.8212 20.02 7 19.90 63 0.0671 1.47 19 24.2 0.46 19 3.3526 17.11 8 21.12 78 0.0601 0.86 27 29.6 0.40 28 4.0992 23.37 9 22.28 88 0.0605 0.78 32 31.5 0.50 30 4.2458 20.86 10 22.54 73 0.0603 0.84 26 29.7 0.37 33 4.7109 24.98 11 22.86 75 0.0638 1.20 20 27.3 0.40 33 4.7164 23.37 12 22.90 80 0.0632 0.79 29 26.7 0.36 26 4.6299 23.80 13 23.04 79 0.0611 0.86 34 31.4 0.49 30 4.1432 19.11 14 23.50 75 0.0663 1.33 19 26.2 0.47 33 4.8368 26.18 15 23.75 75 0.0628 0.83 34 32.0 0.44 32 4.4533 25.20 16 24.66 84 0.0638 1.01 32 31.8 0.51 34 4.6796 22.62 17 24.85 83 0.0695 0.94 27 28.2 0.50 35 4.4540 20.01 18 25.08 78 0.0618 1.08 45 36.0 0.45 31 4.2854 23.18 19 25.31 55 0.0639 1.14 27 28.7 0.37 35 5.4263 27.79 20 25.61 69 0.0657 0.84 29 28.7 0.46 29 5.0186 25.65 Ave 21.12 71 0.0594 0.95 27 28.2 0.43 27 4.1838 21.97 +/- 3.88 12 0.0074 0.20 7 3.3 0.05 7 0.6434 3.00 Min 13.43 43 0.0422 0.68 19 22.2 0.33 14 3.0275 17.11 Max 25.61 88 0.0695 1.47 45 36.0 0.51 35 5.4263 27.79 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HE1 HIS 18 - HD22 ASN 19 5.50 6 0.10 0.42 + * ++ + + peak 1715 Upper H ASN 19 - HD21 ASN 19 5.50 6 0.06 0.25 + + + *+ + peak 1696 Upper HD21 ASN 19 - HB VAL 71 3.96 19 0.31 0.66 +++++*++++ +++++++++ peak 1693 Upper HD22 ASN 19 - QG2 VAL 71 4.22 18 0.36 0.84 +++++ ++*++++++++++ peak 1706 Upper H VAL 20 - HA MET 77 5.26 6 0.07 0.46 + ++ + * + peak 805 Upper H VAL 20 - QG1 VAL 79 4.82 12 0.15 0.45 + + ++* +++++++ peak 802 Upper QG2 VAL 20 - HA PHE 21 5.16 7 0.10 0.45 + *++ + + + peak 142 Upper QG2 VAL 20 - H GLY 78 3.95 11 0.15 0.81 + ++ + + *+++ + + peak 944 Upper HB2 PHE 21 - H TYR 23 5.50 9 0.14 0.53 *++++ + + + + peak 1790 Upper QD PHE 21 - HB2 LEU 47 5.50 7 0.09 0.31 + + *+ +++ peak 2286 Upper QD PHE 21 - HB3 LEU 47 5.50 13 0.18 0.53 ++ +++*++ + + ++ + peak 2442 Upper QD PHE 21 - QD1 ILE 102 5.13 7 0.16 0.61 +* + + + + + peak 2348 Upper H VAL 22 - HA VAL 75 5.50 18 0.31 0.72 +++++++++*+++++++ + peak 1501 Upper HB ILE 32 - H LEU 36 5.50 11 0.11 0.37 + *+ +++ +++++ peak 175 Upper QG2 ILE 32 - HG2 PRO 40 3.76 10 0.11 0.27 + + +++ ++++* peak 1440 Upper QD2 LEU 36 - HD3 PRO 40 4.32 6 0.08 0.48 + + +* + + peak 254 Upper HG2 PRO 40 - QG1 VAL 75 3.52 6 0.09 0.39 + + + + *+ peak 1496 Upper HG3 PRO 40 - QG1 VAL 75 3.67 13 0.12 0.30 +++ +++ ++ + ++ +* peak 1493 Upper HA ALA 45 - H VAL 103 5.48 6 0.15 0.61 + ++* + + peak 1123 Upper HA ALA 45 - H ARG 104 4.95 8 0.20 0.63 *+ ++ ++ + + peak 9 Upper HA ALA 45 - HG3 GLU 105 4.63 6 0.06 0.24 ++ ++ + * peak 282 Upper QB ALA 45 - H LYS 74 3.67 19 0.28 0.56 +++++++++*++++++++ + peak 1313 Upper H THR 46 - HG3 PRO 48 5.50 20 0.51 0.86 ++++++++++++*+++++++ peak 2482 Upper H THR 46 - HD3 PRO 48 4.72 7 0.06 0.22 ++ +* + + + peak 308 Upper H THR 46 - HB3 GLU 105 5.50 12 0.14 0.31 ++ ++ ++ + +++* + peak 511 Upper HB2 LEU 47 - H GLY 73 5.50 13 0.23 0.68 + + ++ + + +*++++ + peak 1750 Upper HG LEU 47 - H PHE 50 4.17 9 0.31 1.05 ++ + ++ + + +* peak 1734 Upper HG LEU 47 - HB3 PHE 50 5.50 7 0.11 0.59 + *+ + + ++ peak 2241 Upper QD1 LEU 47 - HB THR 115 5.50 11 0.23 0.83 ++ + + ++ + *+++ peak 2141 Upper QD2 LEU 47 - HD2 PRO 48 3.87 7 0.10 0.44 ++ ++ * + + peak 2170 Upper HD2 PRO 48 - HG13 ILE 102 4.50 7 0.23 1.20 ++ ++ + * + peak 1921 Upper H GLY 49 - HB3 GLU 70 5.00 6 0.07 0.31 ++ ++ + * peak 1182 Upper H PHE 50 - HA3 GLY 69 5.26 8 0.09 0.37 + + + + *+++ peak 368 Upper H PHE 50 - H VAL 71 4.95 14 0.17 0.40 + +++++ +++++++ * peak 356 Upper H PHE 50 - QG2 VAL 71 4.83 9 0.14 0.73 + * + + ++++ + peak 1786 Upper H GLN 51 - QG2 VAL 71 5.25 8 0.17 0.61 ++ + + * ++ + peak 1169 Upper H ILE 63 - QG2 THR 115 5.50 12 0.15 0.40 ++ ++ * ++ ++ +++ peak 990 Upper H VAL 71 - HG13 ILE 102 5.25 11 0.21 0.59 + + ++ ++ * +++ + peak 1954 Upper H VAL 71 - QD1 ILE 102 3.60 18 0.40 1.01 ++++ +++++ ++++*++++ peak 1957 Upper H LEU 76 - HG LEU 76 3.69 9 0.17 0.56 +++* + + ++ + peak 683 Upper QG1 VAL 79 - H LEU 84 4.33 6 0.08 0.42 + +++ + * peak 197 Upper QG2 VAL 79 - QG2 THR 80 3.67 7 0.07 0.32 *+ + ++ + + peak 1810 Upper H THR 80 - H LEU 84 4.93 10 0.11 0.37 + + +++ + +++* peak 206 Upper HA GLU 83 - HD22 ASN 162 4.79 6 0.08 0.36 + + + *++ peak 1644 Upper HA LEU 84 - QD2 LEU 87 4.55 9 0.12 0.63 + +*+ ++++ + peak 646 Upper QD2 LEU 84 - QD1 LEU 87 3.36 9 0.19 0.72 + + +++ * ++ + peak 608 Upper HB3 GLU 85 - HB2 ASN 86 4.57 6 0.07 0.31 + * ++ + + peak 1866 HB2 ASN 86 - HB VAL 90 Upper HB2 LEU 87 - HG13 ILE 119 5.50 7 0.10 0.39 + + + +*+ + peak 2027 Upper QD1 LEU 87 - QG2 ILE 119 3.49 9 0.11 0.55 + ++ ++ + *++ peak 2174 Upper QG1 VAL 90 - HD22 ASN 162 4.84 9 0.14 0.39 + + ++ + +++* peak 1647 Upper HB VAL 98 - H ASN 162 3.61 6 0.12 0.81 + + + ++ * peak 1806 Upper QG2 VAL 98 - H ASN 162 4.22 9 0.10 0.31 + + * + +++ ++ peak 2462 Upper HA THR 99 - H ASN 162 3.74 16 0.26 0.66 ++ ++++ +*++++++++ peak 334 Upper H VAL 100 - QG1 VAL 100 3.52 8 0.19 0.49 + + + +*+ + + peak 840 Upper H VAL 100 - QG1 VAL 113 5.01 7 0.08 0.38 +* + ++ + + peak 844 Upper QG1 VAL 100 - H THR 115 4.82 6 0.19 0.84 + + * ++ + peak 554 Upper H GLY 101 - HB ILE 102 5.50 10 0.21 0.79 + ++ + ++ ++ * + peak 978 Upper HA3 GLY 101 - HA ALA 112 4.37 6 0.11 0.53 + + + + * + peak 717 Upper HA3 GLY 101 - H VAL 113 4.78 6 0.09 0.69 + + + + * + peak 901 Upper H ILE 102 - QD1 ILE 102 3.92 14 0.43 0.86 + ++ *+++++++ ++ + peak 2346 Upper HB ILE 102 - H VAL 103 3.29 18 0.52 1.02 +++*+ +++++++++++++ peak 1116 Upper QD1 ILE 102 - H VAL 103 3.63 11 0.18 0.65 +++++++ * ++ + peak 2347 Upper QD1 ILE 102 - HA ALA 112 5.50 10 0.23 0.92 + +* ++++ ++ + peak 853 Upper QG2 VAL 103 - H SER 108 3.76 12 0.28 0.77 ++ + ++++++ * ++ peak 609 Upper QG2 VAL 103 - H MET 111 3.87 11 0.21 1.08 + + + + + + +++ * + peak 262 Upper QG2 VAL 103 - HB2 MET 111 3.37 10 0.21 0.74 ++ ++++ ++* + peak 818 Upper QG2 VAL 103 - HG3 MET 111 4.39 8 0.10 0.44 + ++ +++ + * peak 846 Upper HG3 GLU 105 - H ASP 106 4.71 6 0.06 0.29 + + + ++ * peak 458 Upper H ASP 106 - H SER 108 5.07 11 0.15 0.50 + + +++ + +++* + peak 608 Upper H ASN 107 - H SER 108 3.41 9 0.11 0.40 +++ +++ + + * peak 424 Upper HA GLU 109 - H LYS 110 3.35 7 0.07 0.22 + * + ++ ++ peak 97 Upper HB3 MET 111 - H VAL 113 5.45 7 0.08 0.30 ++ + *+ + + peak 904 Upper HG3 MET 111 - H ALA 112 4.26 11 0.15 0.56 + ++ ++* ++++ + peak 848 Upper HB3 PHE 132 - HE1 HIS 139 5.08 7 0.07 0.17 + +*+++ + peak 974 Upper H GLU 134 - HE1 HIS 139 5.23 20 0.44 0.81 +++++*++++++++++++++ peak 182 Upper H PHE 147 - HB ILE 150 5.50 8 0.10 0.20 ++ * + ++++ peak 820 Upper HG13 ILE 150 - H MET 151 4.46 10 0.08 0.19 + ++ *+ + ++++ peak 1279 VdW HA THR 39 - CD PRO 40 2.60 17 0.26 0.30 ++++ +++ ++*+++++ ++ VdW HB3 LEU 47 - H VAL 71 1.95 9 0.15 0.31 ++++ +* ++ + VdW HG LEU 47 - O LEU 47 2.30 7 0.12 0.41 + + ++++ * VdW CG1 VAL 79 - C VAL 79 2.90 12 0.19 0.32 ++++ ++ +*+ + ++ VdW CG1 VAL 100 - H GLY 101 2.55 6 0.09 0.38 * + ++ + + VdW CG1 ILE 102 - C ILE 102 2.90 6 0.10 0.33 *+ + + + + VdW HG12 ILE 102 - C ILE 102 2.50 6 0.13 0.46 ++ + * + + VdW CG1 VAL 103 - C VAL 103 2.90 8 0.12 0.32 + * +++++ + VdW O ASP 106 - CB ASN 107 2.90 7 0.10 0.32 * ++ + + ++ VdW HA TRP 135 - CG HIS 139 2.60 16 0.24 0.35 +++ +++*+++++++++ VdW CG TRP 135 - C TRP 135 2.90 6 0.11 0.22 + +* + + + VdW C LEU 138 - H LYS 140 2.45 7 0.12 0.32 + + ++ ++ * Angle PSI ASN 19 126.00 156.00 7 4.34 14.09 ++++ * ++ Angle PSI MET 35 -35.00 -15.00 8 3.95 9.30 + ++ ++*+ + Angle PSI ILE 42 123.00 143.00 18 8.05 16.55 ++++++ +++++++++++* Angle PHI VAL 43 -130.00 -110.00 17 7.36 16.82 ++++++ +*+++ ++++++ Angle PSI LEU 47 94.00 144.00 20 14.96 18.22 ++++++++++++++++++*+ Angle PSI PRO 48 136.00 156.00 11 5.73 17.11 + ++ *+ + + + +++ Angle PHI VAL 71 -144.00 -114.00 9 4.47 13.81 +++ +*+ + + + Angle PSI VAL 71 120.00 142.00 13 6.91 11.94 + + ++++ + ++++* + Angle PSI LYS 74 146.00 170.00 11 5.67 20.75 ++ + + *++++ ++ Angle PHI VAL 75 -136.00 -112.00 8 4.71 20.21 + ++ + *+ ++ Angle PSI VAL 75 117.00 149.00 13 8.62 27.79 +++++++ ++ + + *+ Angle PHI LEU 76 -116.00 -96.00 16 7.93 23.78 +++++++ + ++ ++ ++*+ Angle PSI SER 81 -48.00 -28.00 9 3.84 9.04 + * ++ +++++ Angle PSI GLU 96 129.00 163.00 6 3.34 17.00 +++ * + + Angle PHI ARG 97 -112.00 -88.00 7 3.85 11.67 + *++ + + + Angle PSI VAL 98 146.00 170.00 6 3.45 13.55 + ++* + + Angle PSI VAL 100 149.00 169.00 9 8.71 23.80 + ++ * ++ ++ + Angle PHI VAL 103 -130.00 -84.00 13 6.28 16.23 ++++ ++*++ + + ++ Angle PSI ASP 106 -48.00 -12.00 6 3.25 12.50 * + + + ++ Angle PHI ALA 112 -119.00 -87.00 7 7.52 25.20 + ++ + *+ + Angle PHI VAL 113 -146.00 -126.00 7 4.71 15.61 + + ++*+ + Angle PHI LYS 114 -141.00 -95.00 6 5.09 26.18 + + * ++ + Angle PSI THR 115 123.00 171.00 6 2.31 8.86 + ++ ++ * Angle PHI TYR 116 -125.00 -97.00 9 4.84 14.92 + + + ++ +++ * Angle PSI GLU 133 -49.00 -29.00 8 4.38 8.40 + + + * ++++ Angle PSI GLU 134 -50.00 -30.00 17 13.89 20.86 ++++ +*+++++++++++ Angle PHI TRP 135 -74.00 -54.00 15 6.48 10.51 +++ *+++ ++++++++ Angle PSI LYS 136 -49.00 -29.00 9 5.05 10.16 + + +++* + + + Angle PHI ARG 137 -74.00 -54.00 19 15.69 23.37 ++++++*++++++++++++ Angle PHI LEU 138 -91.00 -71.00 10 4.80 9.97 *+ + + ++++ ++ Angle PSI LEU 138 -45.00 -15.00 17 8.55 13.19 ++++ +++++*+++++++ Angle PSI HIS 139 -37.00 5.00 15 8.12 13.80 ++++ + ++++*+++++ 77 violated distance constraints. 32 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.24 +/- 1.29 A (5.41..9.62 A) Average heavy atom RMSD to mean : 7.84 +/- 1.34 A (5.94..10.31 A)