Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 21.18 79 0.0465 0.89 18 30.0 0.38 11 2.6253 19.05 2 21.34 77 0.0469 0.83 20 29.3 0.38 14 2.8951 22.88 3 21.83 69 0.0460 0.83 19 29.7 0.47 15 2.9662 21.38 4 22.22 83 0.0490 0.84 19 28.8 0.32 14 2.7802 22.28 5 22.22 78 0.0471 0.86 16 29.9 0.45 13 3.1738 31.07 6 22.49 78 0.0487 0.96 21 30.3 0.35 17 2.8567 20.32 7 22.77 78 0.0488 0.82 24 30.3 0.41 11 2.7309 19.79 8 22.85 82 0.0493 0.86 15 29.1 0.59 11 2.7950 19.71 9 23.53 86 0.0486 0.86 26 31.4 0.40 10 3.0583 25.10 10 23.65 86 0.0506 0.88 12 31.4 0.32 15 2.9371 17.78 11 24.15 85 0.0514 0.87 17 30.6 0.40 16 3.0001 24.14 12 24.21 73 0.0495 1.16 23 31.0 0.59 14 2.7522 17.86 13 24.43 76 0.0499 1.37 19 32.7 0.42 17 3.0427 22.73 14 24.75 94 0.0525 0.94 18 30.2 0.33 19 2.7599 13.08 15 25.21 87 0.0511 0.94 25 34.5 0.37 15 2.7923 19.66 16 25.32 90 0.0508 0.89 34 34.3 0.39 13 2.5895 13.32 17 25.62 92 0.0523 1.12 17 31.6 0.56 19 3.1517 19.95 18 25.99 91 0.0542 1.30 13 32.5 0.35 17 2.8510 15.79 19 26.01 89 0.0513 0.94 21 35.1 0.43 12 3.0118 25.58 20 26.27 86 0.0535 1.09 22 32.0 0.31 17 3.1604 23.44 Ave 23.80 83 0.0499 0.96 20 31.2 0.41 15 2.8965 20.75 +/- 1.59 7 0.0022 0.16 5 1.8 0.08 3 0.1677 4.13 Min 21.18 69 0.0460 0.82 12 28.8 0.31 10 2.5895 13.08 Max 26.27 94 0.0542 1.37 34 35.1 0.59 19 3.1738 31.07 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 LEU 17 - H HIS 18 4.63 6 0.12 0.22 + + +++ * peak 93 Upper HA HIS 18 - HD2 HIS 18 4.01 15 0.42 0.68 + +++ +++++++ +* ++ peak 493 Upper QB HIS 18 - H VAL 79 4.35 13 0.36 0.71 +++ + ++*++ ++ ++ peak 1486 Upper QB HIS 18 - QQG VAL 79 3.94 13 0.31 0.55 +++ + +++*+ ++ ++ peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.50 10 0.30 0.66 ++ +* + ++ + ++ peak 498 Upper HD2 HIS 18 - H SER 81 4.08 6 0.14 0.27 +*+ + + + peak 495 Upper HE1 HIS 18 - QE LYS 114 3.38 10 0.23 0.46 ++ + ++ +* +++ peak 14 Upper H PHE 21 - QQG VAL 100 5.00 7 0.17 0.33 ++ ++ + * + peak 1914 Upper H PHE 21 - HB3 LYS 114 5.09 6 0.11 0.27 + + + ++* peak 1916 Upper HB2 PHE 21 - QG2 THR 115 4.08 19 0.37 0.50 ++++++ ++++++++++*++ peak 2644 Upper QD PHE 21 - QQG VAL 71 3.47 6 0.18 0.44 + * ++ + + peak 3330 Upper QD PHE 21 - H GLY 73 4.17 18 0.35 0.54 ++++++* +++++++++ ++ peak 1907 Upper QD PHE 21 - H VAL 75 4.55 13 0.20 0.38 + +* +++++ +++ ++ peak 677 Upper QE PHE 21 - QE TYR 23 4.02 8 0.18 0.39 + * ++ +++ + peak 745 Upper QG2 VAL 22 - QD PHE 26 4.06 7 0.14 0.60 * ++ + + ++ peak 271 Upper QD PHE 26 - QB MET 35 4.02 12 0.22 0.42 + + + +++++++ *+ peak 757 Upper H GLN 27 - QD PHE 132 4.52 10 0.20 0.49 + ++ + ++ * ++ + peak 2006 Upper HA ASP 28 - QD PHE 132 4.26 10 0.25 0.62 +++ ++* +++ + peak 1588 Upper HA PRO 29 - QD1 ILE 32 3.76 9 0.18 0.55 + ++++ ++ *+ peak 2993 Upper HA VAL 31 - H MET 35 4.98 9 0.20 0.47 + + +++ ++ * + peak 2714 Upper HA VAL 31 - HZ2 TRP 135 4.00 15 0.31 0.65 ++ + +++++ +++ *+++ peak 554 Upper QQG VAL 31 - HE3 TRP 135 4.30 8 0.18 0.69 + + ++ ++* + peak 683 Upper H ILE 32 - QG1 ILE 32 3.34 6 0.09 0.45 + ++ + + * peak 1880 Upper HA ILE 32 - QD1 ILE 32 3.37 6 0.10 0.37 + ++ + + * peak 3771 Upper QG1 ILE 32 - H ASN 33 4.07 7 0.14 0.40 + *+ + + + + peak 349 Upper QD1 ILE 32 - H ASN 33 4.64 6 0.12 0.32 ++ * + + + peak 4204 Upper QD1 ILE 32 - H LEU 36 4.90 13 0.21 0.38 ++ + ++ +* ++++ ++ peak 4203 Upper H ASN 33 - HB3 ASN 33 3.30 8 0.18 0.29 + +++ + ++* peak 340 Upper H ASN 33 - QQD LEU 36 4.22 12 0.28 0.57 +++++++ ++ ++ * peak 351 Upper QB ASN 33 - H ARG 38 3.62 18 0.28 0.43 ++++ +++++++ *++++++ peak 594 Upper HA MET 35 - QQG VAL 79 3.98 20 0.27 0.33 +++++++++*++++++++++ peak 4265 Upper HA MET 35 - QG1 VAL 79 4.52 13 0.24 0.33 ++ ++ ++ +++* +++ peak 4264 Upper HA MET 35 - QG2 VAL 79 4.52 18 0.27 0.45 ++++++++ +*++++ ++++ peak 4265 Upper H LEU 36 - HG LEU 36 3.92 8 0.13 0.41 ++++ ++ + * peak 1192 Upper HA LEU 36 - HG LEU 36 3.41 10 0.18 0.36 ++++ ++ *++ + peak 3072 Upper QG2 THR 39 - HD3 PRO 40 3.79 9 0.19 0.42 +++* + + + + + peak 3172 Upper H ILE 42 - QG2 ILE 42 3.48 18 0.28 0.33 +++++*+ +++ ++++++++ peak 55 Upper H ILE 42 - QG1 VAL 43 4.46 18 0.30 0.44 +++++++ *++++ ++++++ peak 2047 Upper H ILE 42 - QG2 VAL 43 4.46 6 0.16 0.31 + +*+ + + peak 2160 Upper HA ILE 42 - HB VAL 75 4.47 9 0.18 0.30 + +* ++ ++ + + peak 2836 Upper HA ILE 42 - QQG VAL 75 3.99 16 0.25 0.37 +++ + + ++++++*+ +++ peak 2793 Upper HA ILE 42 - H MET 77 3.83 15 0.27 0.47 +++ + +++*+ ++ ++++ peak 2158 Upper QG2 ILE 42 - H LYS 74 4.31 19 0.34 0.51 +++++++*++ +++++++++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.56 0.72 +++++++++++++*++++++ peak 3258 Upper H VAL 43 - HA LEU 76 4.02 13 0.23 0.33 +++ ++++ + +* +++ peak 2159 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.49 0.71 +++*++++++++++++++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.21 19 0.31 0.55 +++++++ +++++*++++++ peak 455 Upper H ALA 45 - H THR 46 3.96 20 0.34 0.36 +++++++*++++++++++++ peak 507 Upper HA ALA 45 - H ARG 104 4.14 19 0.37 0.48 +++++++++*++ +++++++ peak 9 Upper HA ALA 45 - HB3 GLU 105 5.17 19 0.33 0.42 ++++++++*+++ +++++++ peak 4434 Upper QQD LEU 47 - H VAL 71 3.83 7 0.20 0.44 ++ + + + * + peak 2154 Upper QQD LEU 47 - HA VAL 100 4.11 16 0.26 0.40 ++ +++++++ +++*+++ peak 2171 Upper QE PHE 50 - H VAL 98 4.85 7 0.18 0.47 ++ + + + * + peak 1873 Upper H GLN 51 - QG GLN 51 3.86 14 0.21 0.34 + +++ ++++*++++ + peak 1170 Upper H GLN 51 - HG2 GLN 51 4.71 6 0.08 0.25 + + +* + + peak 1170 Upper HB2 GLN 51 - QD PHE 53 4.66 9 0.20 0.57 ++ + + +++ * + peak 4227 Upper QB ARG 52 - H CYS 62 5.34 6 0.17 0.61 + + + + * + peak 930 Upper HA ARG 54 - HD1 TRP 130 3.84 13 0.32 1.09 ++ + +++ ++ +++ + * peak 312 Upper H LEU 59 - HG LEU 59 3.67 13 0.23 0.44 ++ +++++* ++ ++ + peak 113 Upper QD1 LEU 59 - QD TYR 95 4.86 6 0.13 0.86 ++ * + ++ peak 2219 Upper QD2 LEU 59 - QD TYR 95 4.86 13 0.25 0.50 ++++ + + ++* ++++ peak 2198 Upper H ILE 63 - QG2 THR 115 5.23 18 0.25 0.36 ++++++ +*+ +++++++++ peak 990 Upper QG2 ILE 63 - H TYR 116 4.62 19 0.39 0.56 ++++ ++++++++++++++* peak 147 Upper HA GLU 67 - H GLY 69 4.33 14 0.23 0.35 +++++++ ++ ++ + *+ peak 636 Upper H GLY 69 - H GLU 70 3.99 12 0.21 0.41 ++ *++ + +++ ++ + peak 638 Upper HA2 GLY 69 - H GLU 70 3.15 6 0.12 0.41 ++ *+ + + peak 435 Upper H GLU 70 - HB2 GLU 70 3.78 14 0.17 0.26 ++++++ + +++ ++ *+ peak 2153 Upper HB3 LEU 76 - H MET 77 3.98 7 0.12 0.39 + + + *+ + + peak 91 Upper QQD LEU 76 - H MET 77 3.56 13 0.24 0.57 ++ +++ ++ + ++ +*+ peak 87 Upper QQG VAL 79 - HG LEU 87 3.21 8 0.18 0.42 + +* ++ ++ + peak 1818 Upper QG2 VAL 79 - H THR 80 3.90 8 0.20 0.33 ++ + + + + *+ peak 870 Upper HA THR 80 - H ASP 82 3.87 6 0.19 0.27 + ++ *+ + peak 189 Upper HA GLU 83 - HD22 ASN 86 4.60 7 0.19 0.41 ++ + *+ + + peak 1644 Upper QD2 LEU 87 - QE TYR 116 4.10 6 0.16 0.49 + + + *++ peak 527 Upper H GLU 96 - QG2 ILE 119 4.90 12 0.21 0.25 ++++++* +++ ++ peak 886 Upper HB VAL 98 - H THR 115 4.85 17 0.27 0.39 ++ ++++++++++++ * ++ peak 1919 Upper H ILE 102 - HB ILE 102 3.57 20 0.26 0.30 +++++++++++++++*++++ peak 579 Upper QD1 ILE 102 - HA ALA 112 4.68 13 0.21 0.29 ++ ++ + +++ +* +++ peak 853 Upper QQG VAL 103 - H ASP 106 4.85 20 0.41 0.52 +++++++*++++++++++++ peak 1988 Upper QQG VAL 103 - H GLU 109 4.01 7 0.17 0.23 ++ ++* + + peak 249 Upper H ARG 104 - QD ARG 104 4.42 7 0.13 0.48 + + + +* ++ peak 10 Upper H ARG 104 - H GLU 109 4.10 19 0.64 0.76 ++++++++++++ ++*++++ peak 251 Upper H ASP 106 - H SER 108 4.15 19 0.80 0.95 ++++++++++++ ++++*++ peak 2020 Upper H ASN 107 - HD22 ASN 107 4.83 13 0.38 0.73 ++++++ + *+ ++++ peak 1770 Upper H ASN 107 - H SER 108 3.23 19 0.31 0.43 +++++++++++* +++++++ peak 603 Upper H GLU 109 - H LYS 110 4.15 19 0.43 0.48 ++++++++++++ +++*+++ peak 2148 Upper H TYR 116 - QE TYR 116 4.78 11 0.24 0.42 + +* +++ +++ + + peak 663 Upper HZ3 TRP 130 - QD PHE 132 3.47 6 0.15 0.66 + + ++ + * peak 153 Upper HZ2 TRP 130 - HB3 TRP 135 4.37 16 0.36 1.30 ++++ ++++++ + ++*++ peak 550 Upper QD PHE 132 - H GLU 134 4.38 19 0.38 0.93 +++++++++ +++*++++++ peak 182 Upper H GLU 133 - H TRP 135 4.29 11 0.18 0.36 ++++ +++++ + * peak 1305 Upper QG GLU 134 - H LEU 138 4.61 9 0.17 0.43 ++ + ++++ + * peak 1008 Upper HA TRP 135 - HE3 TRP 135 3.60 11 0.23 0.54 + + +++++ + *++ peak 481 Upper HA TRP 135 - H HIS 139 4.00 13 0.43 0.79 ++++ *++++ ++ ++ peak 542 Upper HB2 TRP 135 - HE1 HIS 139 3.62 7 0.17 0.70 +*+ + + + + peak 763 Upper HB3 TRP 135 - HE1 HIS 139 3.62 6 0.22 1.03 + + *+++ peak 44 Upper HD1 TRP 135 - H LYS 136 4.38 13 0.31 1.12 ++ + +++++ +*+++ peak 1517 Upper QQD LEU 138 - H HIS 139 3.87 7 0.11 0.35 + +* + ++ + peak 533 Upper QQD LEU 138 - HE1 HIS 139 4.03 12 0.30 0.66 ++++ *+++ ++++ peak 698 Upper HA HIS 139 - HE1 HIS 139 4.11 20 0.68 1.16 +++++++++++*++++++++ peak 748 Upper QE LYS 141 - HA ILE 144 4.19 19 0.26 0.29 ++++++++++*++ ++++++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.36 0.47 +++++++++++*++++++++ peak 2091 Upper QG2 THR 146 - H ILE 150 4.08 9 0.20 0.25 +++* + ++ + + peak 1341 Upper QE PHE 147 - HB ILE 150 4.14 12 0.21 0.30 + + ++ * +++++++ peak 783 Upper H ASP 172 - H GLN 173 4.10 11 0.11 0.21 ++ * + ++ + + +++ peak 42 VdW HA ASP 28 - CD PRO 29 2.60 12 0.23 0.31 + + + ++ +++ +++ * VdW CG2 ILE 32 - C ILE 32 2.90 6 0.11 0.32 + *+ + + + VdW HA ASN 33 - O ARG 38 2.30 9 0.19 0.37 +++ + + +*+ + VdW O ASN 33 - CA ASP 37 2.90 12 0.20 0.31 + ++ + ++ ++ +++ * VdW HA THR 39 - CD PRO 40 2.60 19 0.24 0.28 ++++ ++++++++*++++++ VdW CG1 VAL 90 - C VAL 90 2.90 6 0.14 0.32 + + + * + + VdW C ASN 107 - N GLU 109 2.95 19 0.22 0.26 +++++++++++* +++++++ VdW C ASN 107 - H GLU 109 2.45 6 0.18 0.27 ++ + * + + VdW O ASN 107 - N GLU 109 2.75 19 0.24 0.31 +++++++++*++ +++++++ VdW O ASN 120 - C LYS 121 2.80 10 0.19 0.32 + ++ ++ + *+ + + VdW HA ASP 123 - CD PRO 124 2.60 9 0.19 0.30 + ++ + ++* ++ VdW O MET 126 - CB PHE 127 2.90 10 0.17 0.38 *+ +++ + + ++ + VdW O TRP 135 - ND1 HIS 139 2.80 7 0.17 0.39 + + ++ + *+ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.28 0.29 ++++++++++++++*+++++ Angle PSI VAL 34 -51.00 -31.00 6 3.44 9.22 + + ++ * + Angle PHI LEU 36 -115.00 -83.00 9 4.05 9.22 + + * ++ ++++ Angle PSI THR 39 120.00 150.00 20 20.28 31.07 ++++*+++++++++++++++ Angle PSI PRO 40 116.00 150.00 16 6.68 9.49 +++++++++++++ + +* Angle PHI ILE 42 -128.00 -98.00 10 5.48 9.82 ++ * ++ ++++ + Angle PHI VAL 43 -130.00 -110.00 11 5.36 8.38 ++ ++++ +++ + * Angle PSI LEU 47 94.00 144.00 19 10.13 14.46 ++++++++++++++++*+ + Angle PSI CYS 62 148.00 170.00 11 5.71 10.58 +*+ * ++++ ++ + Angle PHI ILE 63 -151.00 -129.00 13 5.79 11.68 +++ + *+++++ ++ + Angle PSI HIS 72 117.00 165.00 8 4.08 8.99 + + ++* +++ Angle PHI ASP 106 -81.00 -55.00 14 5.87 9.52 ++++++ + ++ * ++++ Angle PHI SER 108 -88.00 -50.00 20 8.23 11.60 +++++++++*++++++++++ Angle PHI LYS 110 -109.00 -67.00 8 4.91 10.86 + +++ * ++ + Angle PSI ASN 120 -9.00 11.00 10 5.30 8.52 + ++ ++ +++* + Angle PHI GLU 133 -74.00 -54.00 6 4.04 10.54 ++ +++* Angle PHI HIS 139 -105.00 -65.00 10 4.91 11.19 ++ * +++++ ++ 105 violated distance constraints. 16 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.78 +/- 0.20 A (0.57..1.42 A; 20 structures) Average heavy atom RMSD to mean : 1.33 +/- 0.19 A (1.13..2.00 A; 20 structures)