Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 18.59 101 0.0395 0.73 10 19.1 0.26 5 1.7779 19.02 2 18.89 98 0.0400 0.80 10 19.8 0.26 6 1.7664 18.11 3 18.94 98 0.0400 0.81 10 19.3 0.25 6 1.8108 18.52 4 19.24 105 0.0395 0.75 12 21.4 0.39 6 1.7969 18.83 5 19.38 98 0.0404 0.77 7 20.0 0.27 7 1.8129 18.74 6 19.38 103 0.0398 0.72 10 22.1 0.28 6 1.8103 18.95 7 19.59 105 0.0400 0.75 11 21.8 0.28 6 1.7639 18.69 8 19.59 99 0.0407 0.80 11 19.9 0.27 7 1.8593 18.47 9 19.64 98 0.0407 0.72 12 20.1 0.25 5 1.7508 18.97 10 19.70 103 0.0413 0.74 8 18.8 0.23 5 1.7133 18.75 11 19.73 101 0.0396 0.73 11 22.2 0.36 7 1.8964 18.99 12 19.98 102 0.0413 0.76 10 19.8 0.26 7 1.8230 18.45 13 20.04 104 0.0408 0.78 10 20.6 0.27 7 1.8673 18.33 14 20.11 104 0.0398 0.73 15 22.8 0.36 6 1.8148 18.82 15 20.12 104 0.0406 0.72 10 21.2 0.29 7 1.8774 19.00 16 20.16 107 0.0409 0.73 11 21.2 0.27 7 1.8481 18.46 17 20.29 103 0.0409 0.72 13 21.5 0.26 5 1.8359 18.74 18 20.30 108 0.0408 0.79 12 22.3 0.28 6 1.8116 18.63 19 20.30 108 0.0408 0.80 11 22.3 0.27 8 1.8595 18.47 20 20.34 102 0.0410 0.72 15 21.1 0.26 6 1.7572 17.96 Ave 19.71 103 0.0404 0.75 11 20.9 0.28 6 1.8127 18.65 +/- 0.51 3 0.0006 0.03 2 1.2 0.04 1 0.0465 0.29 Min 18.59 98 0.0395 0.72 7 18.8 0.23 5 1.7133 17.96 Max 20.34 108 0.0413 0.81 15 22.8 0.39 8 1.8964 19.02 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 19 0.24 0.26 ++++++*++++ ++++++++ peak 736 Upper HA LEU 45 - QQD LEU 45 2.94 17 0.20 0.25 + ++++++++ + ++++*++ peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.37 0.42 ++++++*+++++++++++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.44 0.52 ++++++++++++++++++*+ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 12 0.21 0.28 +++ ++ ++++ + +* peak 86 Upper HZ PHE 47 - HB VAL 388 4.23 13 0.18 0.29 +++ + ++ +++ +*+ + peak 290 Upper H ARG 48 - QG ARG 48 3.76 13 0.20 0.35 ++ + ++* + + ++ +++ peak 747 Upper H PHE 50 - H HIS 51 4.35 19 0.24 0.27 ++++++++++ ++++*++++ peak 140 Upper QD PHE 50 - QB ALA 61 3.84 10 0.17 0.24 + *+ + + +++ + + peak 277 Upper QB HIS 51 - QB ALA 395 3.91 17 0.24 0.33 +++++++ ++++*++ +++ peak 8174 Upper H TYR 52 - QD TYR 52 3.89 19 0.29 0.31 ++++++++*+++++ +++++ peak 62 Upper QE TYR 52 - HB2 PRO 58 4.01 12 0.21 0.29 + +++++*+ + +++ peak 230 Upper QE TYR 52 - QB ALA 395 4.44 20 0.51 0.72 ++++++++*+++++++++++ peak 234 Upper QB GLU 53 - HB THR 56 4.18 20 0.31 0.40 ++++++++*+++++++++++ peak 2102 Upper QB GLU 53 - QB ALA 61 4.28 20 0.32 0.47 ++++++++++++++*+++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.69 20 0.45 0.55 ++++++++++++++++*+++ peak 1710 Upper HA ALA 55 - QG2 THR 56 4.50 20 0.56 0.61 ++*+++++++++++++++++ peak 2114 Upper HA THR 56 - QG2 THR 56 2.99 20 0.21 0.22 ++*+++++++++++++++++ peak 704 Upper HA THR 56 - H GLY 57 3.19 20 0.21 0.23 +++++++++++++++*++++ peak 819 Upper HB THR 56 - QB GLU 60 3.95 7 0.15 0.25 ++ ++ +*+ peak 2332 Upper QG2 THR 56 - H LEU 62 5.31 20 0.31 0.49 +++++++++*++++++++++ peak 1774 Upper QG2 THR 56 - QE2 GLN 64 3.69 15 0.22 0.32 ++++ ++ +*+ +++ ++ + peak 1772 Upper H GLY 57 - QG GLU 60 4.87 20 0.31 0.37 ++++++++*+++++++++++ peak 824 Upper QD PRO 58 - QE2 GLN 59 4.15 9 0.14 0.22 ++++ + + +*+ peak 843 Upper H GLN 59 - HG LEU 62 5.16 20 0.61 0.70 ++++++++++++++++++*+ peak 839 Upper HA GLN 59 - QB ALA 61 4.64 20 0.34 0.41 +++++++++*++++++++++ peak 1604 Upper QB GLN 59 - QB ALA 416 3.31 14 0.22 0.35 ++++++++ ++ + ++* peak 8137 Upper QG GLN 59 - H GLU 60 3.94 6 0.07 0.26 ++* + + + peak 2220 Upper HG2 GLN 59 - H GLU 60 4.52 6 0.14 0.49 ++* + + + peak 2224 Upper QG GLN 59 - QQD LEU 62 4.17 11 0.15 0.24 + +++++ + + +*+ peak 2276 Upper QE2 GLN 59 - QQD LEU 62 4.50 6 0.12 0.30 +*+ + + + peak 857 Upper H GLU 60 - HG2 GLU 60 4.27 16 0.20 0.25 ++++ ++ +++ ++++ +*+ peak 860 Upper H GLU 60 - QG GLU 60 3.48 20 0.48 0.57 +++++++++*++++++++++ peak 860 Upper H GLU 60 - HA ALA 61 4.77 20 0.48 0.57 ++++++++*+++++++++++ peak 2256 Upper H GLU 60 - QB ALA 63 4.66 8 0.20 0.31 + + + + +*++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.55 18 0.20 0.23 ++++++++ *+++++++++ peak 2227 Upper HB2 GLU 60 - H ALA 61 3.76 17 0.24 0.30 ++++++++ ++++++*+ + peak 891 Upper QB ALA 61 - HG LEU 62 4.71 20 0.51 0.56 ++++++++++++++++*+++ peak 2282 Upper H LEU 62 - HG LEU 62 3.31 20 0.61 0.65 +++++++++++*++++++++ peak 884 Upper QD1 LEU 62 - HA GLU 413 4.41 15 0.21 0.29 + + ++*+++ ++++ +++ peak 3837 Upper QD2 LEU 62 - HG3 PRO 412 5.35 20 0.38 0.52 +++*++++++++++++++++ peak 3747 Upper QB ALA 63 - H LEU 65 4.20 19 0.29 0.35 +++++++++*+ ++++++++ peak 1698 Upper HB3 GLN 64 - H LEU 65 3.80 17 0.22 0.29 ++++ ++ +++ ++++*+++ peak 2348 Upper QQD LEU 65 - QB ARG 66 4.60 20 0.30 0.35 ++++++++*+++++++++++ peak 2427 Upper H GLU 67 - H ARG 70 4.50 18 0.24 0.29 ++++++ +*+ +++++++++ peak 195 Upper QQD LEU 68 - H CYS 69 3.68 19 0.21 0.23 +++ +++++++*++++++++ peak 2535 Upper QQD LEU 68 - H ARG 70 4.84 17 0.22 0.27 ++++ +++ ++++ ++++*+ peak 991 Upper QD2 LEU 68 - H CYS 69 4.26 14 0.21 0.29 + ++ + ++ ++ +++++* peak 2535 Upper H ARG 70 - HE3 TRP 72 4.82 19 0.28 0.42 +++++++++++++++ +*++ peak 136 Upper H GLN 71 - QG ARG 74 4.38 11 0.20 0.26 +++ + *+ +++++ peak 286 Upper QB GLN 71 - H LEU 73 4.81 20 0.27 0.35 +++++*++++++++++++++ peak 751 Upper H TRP 72 - HA ARG 74 5.00 20 0.41 0.46 ++++*+++++++++++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.41 +++++++++++++++*++++ peak 214 Upper HZ2 TRP 72 - HG LEU 86 4.16 10 0.21 0.50 ++ + + ++++ *+ peak 3564 Upper HA SER 79 - H GLU 81 4.05 17 0.28 0.39 +++++++++ +*++++++ peak 344 Upper HA LYS 80 - QD LYS 80 3.89 6 0.10 0.33 + + + + * + peak 284 Upper QB LYS 80 - H GLN 82 4.34 19 0.24 0.27 +++++++++++* +++++++ peak 1060 Upper QD LYS 80 - QQD LEU 84 4.75 7 0.11 0.33 * ++ ++ + + peak 2853 Upper HA MET 83 - QE MET 83 3.98 14 0.21 0.29 + ++ *+ ++ +++ + +++ peak 8130 Upper QB MET 83 - QB LEU 84 4.21 14 0.21 0.27 ++++++++ *+ + + ++ peak 3000 Upper QQD LEU 84 - H LEU 86 4.76 9 0.20 0.35 ++++ ++ + *+ peak 3023 Upper HA GLU 85 - HG2 GLU 85 3.45 7 0.08 0.27 + ++ + + +* peak 326 Upper HA GLU 85 - QG1 VAL 88 3.95 16 0.26 0.41 + +++++ +*++++ ++++ peak 3032 Upper H LEU 86 - QD2 LEU 86 3.92 6 0.13 0.24 ++ + +* + peak 3077 Upper H LEU 86 - QB LEU 87 3.85 20 0.36 0.44 ++++++*+++++++++++++ peak 1092 Upper HA LEU 86 - H GLU 90 4.59 8 0.18 0.30 + * + ++++ + peak 3087 Upper H LEU 87 - QD1 LEU 87 3.78 19 0.39 0.53 ++++++++++++*+++ +++ peak 1104 Upper QB LEU 87 - H VAL 88 3.13 15 0.20 0.28 +++++++++ *+ + + ++ peak 1117 Upper QQG VAL 88 - H GLU 90 4.34 12 0.23 0.31 + +*+++++ + +++ peak 8205 Upper HA LEU 89 - QD2 LEU 89 3.62 9 0.13 0.39 + ++ +++++ * peak 856 Upper HG LEU 89 - H GLU 90 4.13 11 0.17 0.33 + +++++* + +++ peak 1145 Upper HA GLN 91 - HZ PHE 347 4.64 6 0.19 0.25 + + + + +* peak 87 Upper H PHE 92 - QB PRO 112 4.41 10 0.19 0.27 + *+ ++++++ + peak 1166 Upper QE PHE 92 - HA LEU 93 4.29 9 0.17 0.28 + ++ ++ + + *+ peak 112 Upper QE PHE 92 - HA PRO 112 3.62 15 0.23 0.30 ++++++++ *++++ + + peak 111 Upper QE PHE 92 - H VAL 119 4.80 12 0.21 0.29 + +++++ + ++++* peak 131 Upper H LEU 93 - HG LEU 93 3.91 8 0.16 0.43 + + * + ++ + + peak 3285 Upper H LEU 93 - HA2 GLY 94 5.20 6 0.18 0.22 * + + + + + peak 3305 Upper QQD LEU 93 - QG GLN 101 3.58 7 0.18 0.27 + * + +++ + peak 3273 Upper QB ALA 95 - QE TYR 352 4.59 11 0.21 0.25 +++ + ++ +++*+ peak 8176 Upper H LEU 96 - HA GLN 101 5.10 20 0.31 0.33 ++++++++++++*+++++++ peak 462 Upper HA LEU 96 - QG PRO 97 3.85 8 0.20 0.20 + + + + * ++ + peak 3408 Upper QQD LEU 96 - H GLN 105 4.90 20 0.27 0.31 ++++++++++*+++++++++ peak 1220 Upper QB PRO 97 - QG1 ILE 100 4.73 20 0.31 0.44 +++++++++++++++++++* peak 3395 Upper HA PRO 98 - HA GLN 101 4.79 20 0.72 0.75 +++*++++++++++++++++ peak 3433 Upper HA GLU 99 - QD1 ILE 100 4.77 20 0.41 0.47 +++++++++++*++++++++ peak 2034 Upper QB GLU 99 - HB ILE 100 4.09 20 0.54 0.81 ++*+++++++++++++++++ peak 3456 Upper QG GLU 99 - QG2 ILE 100 4.23 20 0.40 0.48 ++++++++++++++*+++++ peak 1613 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.38 0.45 +++++++++++++++++++* peak 3492 Upper HB ILE 100 - QD TYR 352 4.46 18 0.24 0.32 ++++ +++++ *++++++++ peak 8342 Upper QG2 ILE 100 - QB GLN 101 3.62 17 0.27 0.32 + +++*++++++ ++++++ peak 1612 Upper H GLN 101 - QG GLN 101 3.67 20 0.28 0.29 +++++++++++*++++++++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.27 0.28 +++++++++++++++++++* peak 4109 Upper HB2 GLN 101 - H ALA 102 3.61 19 0.24 0.29 ++++++++* ++++++++++ peak 1213 Upper QB ALA 102 - H GLN 105 4.69 17 0.23 0.25 +++++++++ +++*++++ peak 1218 Upper HA ARG 103 - QQG VAL 104 4.10 20 0.47 0.49 ++++++++++*+++++++++ peak 3578 Upper QB GLN 107 - H LEU 118 4.91 20 0.31 0.35 +++++++++++++++*++++ peak 3622 Upper HA PRO 109 - H GLY 110 3.21 20 0.37 0.37 +++++++++++++++++*++ peak 560 Upper H GLY 110 - QG GLU 114 4.46 8 0.20 0.29 + + +++++ * peak 1253 Upper H GLU 113 - HB3 GLU 113 3.34 11 0.22 0.27 + + + + + ++++*+ peak 1269 Upper H GLU 113 - HA GLU 114 4.61 20 0.49 0.50 +++++++++++++++++*++ peak 3875 Upper HA GLU 113 - H ALA 115 4.27 20 0.41 0.44 ++++++++*+++++++++++ peak 567 Upper HA GLU 113 - H ALA 117 4.46 20 0.35 0.41 ++++++++++*+++++++++ peak 575 Upper HG2 GLU 113 - H GLU 114 4.63 11 0.22 0.31 +++ + ++ *++ + + peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.51 20 0.25 0.28 ++++++++++++*+++++++ peak 502 Upper HA GLU 114 - H ALA 116 3.79 20 0.28 0.32 +++++++++++++++++++* peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.44 0.48 ++++++*+++++++++++++ peak 1292 Upper HG3 GLU 114 - H ALA 115 4.51 17 0.21 0.24 ++++++ ++++ + ++++*+ peak 3865 Upper H ALA 115 - QB ALA 116 3.96 20 0.24 0.27 ++++++++++++++*+++++ peak 1285 Upper QB ALA 115 - H ALA 117 3.90 20 0.56 0.57 +++++++++++++++++*++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.32 0.33 +++++++++++++++++++* peak 974 Upper HA LEU 118 - QD1 LEU 118 3.80 20 0.25 0.27 ++++++*+++++++++++++ peak 886 Upper HA LEU 118 - QQD LEU 118 3.01 20 0.29 0.31 ++++*+++++++++++++++ peak 529 Upper HB3 LEU 118 - H VAL 119 3.67 20 0.30 0.32 ++++++*+++++++++++++ peak 1311 Upper H VAL 119 - HB VAL 119 3.35 20 0.26 0.26 +++++++++++++++*++++ peak 1309 Upper H VAL 119 - HA ASP 120 4.92 20 0.38 0.42 +++++++++++*++++++++ peak 626 Upper H LEU 122 - HB3 LEU 122 3.37 20 0.22 0.24 ++++*+++++++++++++++ peak 1327 VdW O PRO 58 - CD2 LEU 62 2.90 20 0.25 0.27 ++++++++++++++*+++++ VdW H GLN 59 - HG2 GLN 59 1.95 14 0.16 0.24 +*++++++ ++ + +++ VdW CD1 LEU 62 - HB2 PRO 412 2.60 9 0.17 0.24 ++* ++ + + + + VdW CG GLU 67 - C GLU 67 2.90 20 0.23 0.24 ++++++++++*+++++++++ VdW SG CYS 69 - C CYS 69 3.10 14 0.23 0.28 + ++ *++ ++++ +++ + VdW CG TRP 72 - C TRP 72 2.90 16 0.21 0.22 +++++ +++ +*++++ ++ VdW CG GLU 85 - C GLU 85 2.90 7 0.08 0.22 + ++ + + +* VdW CG1 VAL 88 - C VAL 88 2.90 9 0.20 0.23 +++ + ++ * ++ VdW HB3 LEU 96 - HD2 PRO 97 2.00 9 0.20 0.22 + + ++ + * ++ + VdW CG2 ILE 100 - C ILE 100 2.90 10 0.21 0.24 ++ + ++++ ++* VdW H LEU 118 - CG LEU 118 2.55 15 0.21 0.22 ++++ +*++ ++ +++++ VdW CG TRP 372 - C TRP 372 2.90 8 0.17 0.25 ++*+ + +++ VdW CG1 VAL 388 - C VAL 388 2.90 8 0.15 0.24 *+ +++ ++ + Angle PSI PRO 58 -41.00 -31.00 20 7.48 9.21 ++++++++++++++++++*+ Angle PHI GLN 59 -77.00 -57.00 20 8.27 10.59 ++++++++++++++++*+++ Angle PSI PRO 97 132.20 154.90 20 18.65 19.02 *+++++++++++++++++++ Angle PSI PRO 98 -46.00 -28.00 14 5.22 5.91 ++++ ++ + +++ + ++* Angle PHI ILE 100 -73.00 -53.00 20 8.74 9.99 +*++++++++++++++++++ Angle PHI VAL 104 -77.00 -57.00 16 5.34 7.01 +++ ++ ++ ++++++*++ Angle PSI PRO 397 132.20 154.90 8 5.11 8.63 +++++ +* + 117 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.36 +/- 0.13 A (0.19..0.77 A; 20 structures) Average heavy atom RMSD to mean : 0.74 +/- 0.10 A (0.60..1.08 A; 20 structures)