Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.58 55 0.0336 0.68 7 15.7 0.26 5 1.7179 17.93 2 13.02 55 0.0331 0.68 7 17.6 0.27 5 1.7651 17.66 3 13.33 57 0.0343 0.69 2 17.1 0.21 5 1.7559 18.08 4 13.55 60 0.0343 0.70 4 18.3 0.25 5 1.7996 17.88 5 13.58 61 0.0346 0.71 5 17.9 0.25 5 1.7248 17.72 6 13.58 58 0.0343 0.69 7 17.6 0.30 5 1.7723 17.78 7 13.93 56 0.0344 0.71 7 18.4 0.26 7 1.8519 18.12 8 14.22 54 0.0349 0.70 11 18.4 0.27 6 1.8119 17.97 9 14.38 65 0.0344 0.68 8 19.6 0.27 6 1.8906 17.80 10 14.46 59 0.0339 0.68 15 20.3 0.29 7 1.8664 17.58 11 14.62 61 0.0353 0.72 7 19.1 0.27 5 1.8889 18.07 12 14.63 65 0.0356 0.69 3 18.9 0.27 6 1.9177 17.91 13 14.73 64 0.0350 0.67 8 19.6 0.29 6 1.8747 17.42 14 14.76 61 0.0358 0.70 6 18.2 0.30 4 1.8441 18.13 15 14.79 61 0.0345 0.67 11 20.3 0.29 7 1.9334 17.09 16 14.81 57 0.0352 0.68 7 19.0 0.41 5 1.7955 18.21 17 14.83 62 0.0351 0.70 7 19.7 0.27 6 1.9209 17.74 18 14.85 66 0.0352 0.70 9 19.1 0.27 8 1.9693 19.14 19 14.88 65 0.0347 0.67 11 21.1 0.29 6 1.7778 17.17 20 15.00 64 0.0347 0.70 8 20.8 0.26 7 2.0051 17.81 Ave 14.23 60 0.0346 0.69 8 18.8 0.28 6 1.8442 17.86 +/- 0.70 4 0.0006 0.01 3 1.3 0.04 1 0.0793 0.41 Min 12.58 54 0.0331 0.67 2 15.7 0.21 4 1.7179 17.09 Max 15.00 66 0.0358 0.72 15 21.1 0.41 8 2.0051 19.14 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 10 0.12 0.25 + ++ ++ + + *+ + peak 736 Upper H GLU 41 - HB3 GLU 41 3.33 7 0.10 0.25 ++ + + ++ * peak 733 Upper HA LEU 45 - QQD LEU 45 2.94 12 0.16 0.29 + + +++ ++++*+ + peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.37 0.48 *+++++++++++++++++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.39 0.52 +++++++*++++++++++++ peak 97 Upper H TYR 52 - QD TYR 52 3.89 20 0.30 0.31 ++*+++++++++++++++++ peak 62 Upper QD TYR 52 - HB ILE 400 4.46 17 0.25 0.35 +++++ +++++++ ++++* peak 8342 Upper QE TYR 52 - QB ALA 395 4.44 20 0.47 0.59 +++++++++++++*++++++ peak 234 Upper QB GLU 53 - QB ALA 61 4.28 20 0.37 0.45 ++++++*+++++++++++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.69 20 0.40 0.46 +++*++++++++++++++++ peak 1710 Upper HA THR 56 - QG2 THR 56 2.99 18 0.21 0.21 ++++++ ++++*+++ ++++ peak 704 Upper HB THR 56 - QB GLU 60 3.95 6 0.13 0.26 ++ ++ + * peak 2332 Upper QG2 THR 56 - QE2 GLN 64 3.69 6 0.16 0.25 + +* +++ peak 1772 Upper H GLY 57 - QG GLU 60 4.87 17 0.27 0.32 +++*++++++ ++ ++ +++ peak 824 Upper H GLN 59 - HG LEU 62 5.16 20 0.59 0.70 +++++++++++++*++++++ peak 839 Upper HA GLN 59 - QB ALA 61 4.64 19 0.33 0.39 ++++++*+++ +++++++++ peak 1604 Upper H GLU 60 - QG GLU 60 3.48 13 0.32 0.48 ++ ++ +++ *+ + +++ peak 860 Upper H GLU 60 - QB ALA 63 4.66 20 0.36 0.49 ++++++++++++++++*+++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.55 13 0.16 0.24 ++ *+ +++ ++ + +++ peak 2227 Upper QG GLU 60 - H LEU 62 5.28 7 0.21 0.72 ++ + * + ++ peak 2244 Upper H LEU 62 - HG LEU 62 3.31 20 0.64 0.70 +++++++++++++*++++++ peak 884 Upper HA LEU 62 - QD2 LEU 65 4.32 9 0.20 0.28 + + ++ * + +++ peak 2369 Upper QQD LEU 62 - H ALA 415 4.98 13 0.20 0.33 + ++++ + *++ ++++ peak 1288 Upper QD2 LEU 62 - HG3 PRO 412 5.35 20 0.39 0.52 ++++*+++++++++++++++ peak 3747 Upper H ARG 66 - QD ARG 66 4.04 13 0.19 0.28 *++ + ++++ +++++ peak 940 Upper H GLU 67 - H ARG 70 4.50 14 0.22 0.30 +++++ + ++*+++ + + peak 195 Upper QQD LEU 68 - H ARG 70 4.84 11 0.16 0.30 + +* ++++++ + + peak 991 Upper H ARG 70 - HE3 TRP 72 4.82 20 0.36 0.45 ++*+++++++++++++++++ peak 136 Upper H GLN 71 - QG ARG 74 4.38 7 0.17 0.27 + ++ + + + * peak 286 Upper QB GLN 71 - H LEU 73 4.81 18 0.22 0.27 *++ +++++++++++++++ peak 751 Upper H TRP 72 - HA ARG 74 5.00 20 0.38 0.42 +++++++++*++++++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.41 ++++*+++++++++++++++ peak 214 Upper QD PRO 75 - QE MET 83 4.10 10 0.20 0.29 +* ++++++++ peak 1641 Upper H GLU 76 - QE MET 83 4.07 13 0.24 0.40 *+ ++ +++++++++ peak 1012 Upper H ARG 78 - QG MET 83 4.80 10 0.34 0.67 + + ++ ++* + + + peak 1022 Upper HA SER 79 - H GLU 81 4.05 15 0.26 0.36 ++ ++++* ++ ++ ++++ peak 344 Upper QD LYS 80 - QQD LEU 84 4.75 6 0.14 0.49 + +* ++ + peak 2853 Upper HA MET 83 - QE MET 83 3.98 10 0.18 0.30 +++ + + +++ * + peak 8130 Upper HA LEU 84 - HG LEU 87 4.76 12 0.20 0.34 + + +++ +*++ +++ peak 3128 Upper QQD LEU 84 - H LEU 86 4.76 8 0.18 0.30 + + *+++ + + peak 3023 Upper HA GLU 85 - HG2 GLU 85 3.45 6 0.08 0.29 +++ + + * peak 326 Upper HA GLU 85 - QG1 VAL 88 3.95 19 0.28 0.39 +++++++++++++++*+++ peak 3032 Upper HA LEU 86 - H GLU 90 4.59 6 0.18 0.25 +* + + + + peak 3087 Upper H LEU 87 - HG LEU 87 4.00 18 0.42 0.50 +++ +++++++++++ +++* peak 3100 Upper H LEU 87 - QD1 LEU 87 3.78 20 0.51 0.54 +++++++++++++++++*++ peak 1104 Upper QQD LEU 87 - H GLN 91 4.23 10 0.20 0.34 ++ * ++++ + ++ peak 1154 Upper H PHE 92 - QB PRO 112 4.41 13 0.21 0.29 +++++ + ++++++* peak 1166 Upper QE PHE 92 - H VAL 119 4.80 6 0.18 0.26 + + + ++ * peak 131 Upper QB ALA 95 - QE TYR 352 4.59 19 0.28 0.37 +++++++++++++++*+ ++ peak 8176 Upper H LEU 96 - QG2 ILE 100 4.88 19 0.23 0.28 ++++++++++++++* ++++ peak 1673 Upper H LEU 96 - HA GLN 101 5.10 18 0.28 0.36 + ++*++++ ++++++++++ peak 462 Upper QQD LEU 96 - H GLN 105 4.90 20 0.32 0.46 ++++++*+++++++++++++ peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.69 0.71 ++++++*+++++++++++++ peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.28 0.30 ++++++++++++++*+++++ peak 3492 Upper H GLN 101 - QG GLN 101 3.67 20 0.30 0.30 ++++++++++++++++++*+ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.25 0.27 ++++*+++++++++++++++ peak 4109 Upper H VAL 104 - QB LEU 118 4.85 9 0.13 0.29 + +++ ++ + +* peak 3909 Upper HA VAL 104 - QD2 LEU 118 4.16 7 0.09 0.24 +++ + + *+ peak 3938 Upper QB GLN 107 - H LEU 118 4.91 18 0.28 0.46 +++++++++ ++ +*+++++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 20 0.27 0.31 ++++++++++*+++++++++ peak 1253 Upper HA GLU 113 - H ALA 115 4.27 20 0.37 0.45 +++++++++++++++++*++ peak 567 Upper HA GLU 113 - H ALA 117 4.46 20 0.45 0.52 ++++++++++++*+++++++ peak 575 Upper HA GLU 114 - H ALA 116 3.79 20 0.27 0.32 +++++++++++++++++++* peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.36 0.40 ++++++++++++++++*+++ peak 1292 Upper QB ALA 115 - H ALA 117 3.90 20 0.56 0.58 +++++++++++++++*++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.31 0.38 *+++++++++++++++++++ peak 974 Upper HA LEU 118 - QD1 LEU 118 3.80 11 0.24 0.33 ++ +++ *+ ++ ++ peak 886 Upper HA LEU 118 - QQD LEU 118 3.01 7 0.15 0.36 + + + + *++ peak 529 Upper H VAL 119 - HB VAL 119 3.35 10 0.13 0.26 *+++ + ++ + + + peak 1309 Upper H LEU 122 - HB3 LEU 122 3.37 19 0.22 0.24 +++++++++++++++ +++* peak 1327 VdW CD1 LEU 62 - HB2 PRO 412 2.60 6 0.16 0.25 + * ++ + + VdW SG CYS 69 - C CYS 69 3.10 12 0.16 0.29 + +++ + ++++++ * VdW CG TRP 72 - C TRP 72 2.90 6 0.19 0.21 + *++ + + VdW HA PRO 75 - CE MET 83 2.60 6 0.13 0.27 + + ++ * + VdW CA LEU 84 - CD1 LEU 84 3.00 12 0.15 0.25 ++ * +++ +++ ++ + VdW CG1 VAL 88 - C VAL 88 2.90 11 0.19 0.23 + ++++++ *+ + + VdW HB3 LEU 96 - HD2 PRO 97 2.00 11 0.21 0.26 +* +++ ++ + + + + VdW O PRO 97 - CB GLN 101 2.90 8 0.20 0.27 + ++ * + + ++ VdW CG2 ILE 100 - C ILE 100 2.90 11 0.20 0.21 + ++++ + + +++ * VdW H LEU 118 - CG LEU 118 2.55 9 0.20 0.28 ++ ++ *+ ++ + Angle PSI PRO 58 -41.00 -31.00 20 8.23 13.58 ++++++++++++++++*+++ Angle PHI GLN 59 -77.00 -57.00 16 6.20 8.49 +++++++*++ ++ + +++ Angle PSI SER 79 155.00 175.00 6 2.66 7.74 + ++ + * + Angle PSI PRO 97 132.20 154.90 20 17.86 19.14 +++++++++++++++++*++ Angle PHI ILE 100 -73.00 -53.00 20 7.93 9.08 +*++++++++++++++++++ Angle PSI PRO 397 132.20 154.90 20 11.50 14.46 +++++++++++++++++++* 70 violated distance constraints. 6 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.39 +/- 0.12 A (0.25..0.71 A; 20 structures) Average heavy atom RMSD to mean : 0.79 +/- 0.10 A (0.65..1.05 A; 20 structures)