Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.81 38 0.0261 0.77 7 15.9 0.33 1 0.9443 5.28 2 11.01 39 0.0262 0.81 8 16.7 0.30 2 1.0980 6.40 3 11.09 39 0.0279 0.82 4 15.9 0.30 1 1.0094 5.04 4 11.17 37 0.0258 0.78 8 18.0 0.24 1 0.9715 5.06 5 11.19 39 0.0262 0.75 8 16.6 0.28 1 1.0555 6.48 6 11.28 36 0.0251 0.75 5 16.0 0.28 2 1.0678 6.62 7 11.30 33 0.0268 0.82 5 18.1 0.27 2 0.9132 5.26 8 11.80 37 0.0274 0.96 9 18.7 0.28 4 1.1150 5.84 9 11.82 39 0.0273 0.77 4 17.2 0.38 0 0.8816 4.37 10 11.85 42 0.0275 0.68 7 18.1 0.29 0 0.9226 4.71 11 12.17 37 0.0287 0.66 4 16.8 0.28 1 1.0683 5.64 12 12.21 32 0.0256 0.80 9 18.5 0.28 5 1.1741 6.46 13 12.32 45 0.0276 0.61 6 17.6 0.30 0 0.9721 4.41 14 12.37 31 0.0279 0.89 8 18.5 0.29 2 0.9843 5.74 15 12.50 39 0.0283 0.94 9 19.9 0.40 5 1.2464 6.10 16 12.64 39 0.0291 0.75 4 19.0 0.31 2 1.1439 7.17 17 12.69 39 0.0269 0.81 6 19.2 0.28 1 1.0971 5.18 18 12.78 38 0.0265 0.91 11 18.6 0.41 2 0.9998 6.25 19 12.82 36 0.0281 0.95 8 17.2 0.40 5 1.2140 6.56 20 12.91 39 0.0268 0.75 10 19.5 0.34 3 1.1424 6.15 Ave 11.94 38 0.0271 0.80 7 17.8 0.31 2 1.0511 5.74 +/- 0.68 3 0.0011 0.09 2 1.2 0.05 2 0.1007 0.77 Min 10.81 31 0.0251 0.61 4 15.9 0.24 0 0.8816 4.37 Max 12.91 45 0.0291 0.96 11 19.9 0.41 5 1.2464 7.17 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 6 0.11 0.41 + + +++ * peak 4152 Upper QD PHE 47 - H GLN 391 5.20 20 0.32 0.39 ++++++++++++++*+++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 19 0.30 0.34 +++++++ +++++++++*++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 18 0.25 0.38 ++++++++++++++* +++ peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.36 0.41 +++++++*++++++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 13 0.21 0.27 + + + + ++*++++++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 13 0.21 0.24 + +*++++ +++ +++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 16 0.23 0.36 +++++++++ ++++ ++* peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 17 0.21 0.23 ++++++++*+ + ++++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 20 0.23 0.26 +++++++++*++++++++++ peak 860 Upper HA ALA 61 - QB GLN 64 3.93 8 0.12 0.29 + + ++ ++ * + peak 4210 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.26 0.36 ++++++++++++*+++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 13 0.22 0.28 *++++ +++ + ++++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.55 0.59 ++++++++++*+++++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 19 0.34 0.64 +++++++++++++++*++ + peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 10 0.16 0.35 + + ++ *++ + ++ peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 8 0.14 0.28 ++ + + +* + + peak 2591 Upper HA CYS 69 - H ARG 74 5.50 15 0.24 0.35 ++++++++* ++ +++ + peak 4237 Upper QG ARG 70 - H ARG 74 3.60 9 0.16 0.27 ++ ++ +* ++ + peak 997 Upper H TRP 72 - QD2 LEU 73 5.50 11 0.21 0.47 * + ++ ++ ++ + ++ peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.76 0.96 +++++++*++++++++++++ peak 226 Upper HD1 TRP 72 - QD1 LEU 86 4.55 9 0.16 0.34 + +* + ++ ++ + peak 225 Upper HE3 TRP 72 - QD2 LEU 387 4.67 7 0.15 0.25 ++++ * ++ peak 208 Upper HZ2 TRP 72 - HG LEU 86 4.50 9 0.15 0.43 *+ + + ++ ++ + peak 3564 Upper H LEU 73 - HD2 PRO 75 5.50 7 0.16 0.32 + + + *+ + + peak 2707 Upper QD1 LEU 73 - QE MET 83 4.25 14 0.23 0.41 + ++++++++* + ++ + peak 4258 Upper QQD LEU 73 - QE MET 83 3.37 8 0.18 0.45 + ++ + +*++ peak 4258 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.55 0.89 +++++++++++++*++++++ peak 2939 Upper H GLU 76 - QB LYS 380 4.23 11 0.19 0.33 ++ +++ + ++*+ + peak 1014 Upper H ARG 78 - QG MET 83 5.11 20 0.51 0.62 +++++++++*++++++++++ peak 1022 Upper QG LYS 80 - QE MET 83 3.94 10 0.24 0.55 ++ +++++ ++ * peak 8123 Upper H MET 83 - HG2 MET 83 3.73 9 0.13 0.35 ++ +++ *+ + + peak 1068 Upper HA MET 83 - QD1 LEU 373 5.25 11 0.18 0.39 + +++ + ++ +* ++ peak 4113 Upper QQD LEU 84 - H LEU 87 4.86 8 0.15 0.29 +* + + +++ + peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 17 0.37 0.75 +++++++++ +++ +*+++ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 9 0.20 0.35 * +++ + + + ++ peak 3007 Upper H LEU 86 - HG LEU 86 4.00 7 0.14 0.36 + + + + ++ * peak 3075 Upper H LEU 87 - HG LEU 87 3.44 19 0.40 0.56 +++++++++ ++*+++++++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 6 0.18 0.21 + * + + + + peak 1104 Upper QQD LEU 87 - HA ARG 366 4.79 6 0.16 0.24 ++ +++ * peak 8273 Upper QQD LEU 87 - HG LEU 373 3.48 11 0.17 0.45 + ++++++ + *+ + peak 8229 Upper H PHE 92 - HA LEU 93 4.84 20 0.42 0.54 ++++++++++++++++++*+ peak 428 Upper H LEU 96 - HA GLN 101 5.44 13 0.20 0.24 *+++ ++ ++ +++ ++ peak 462 Upper HA GLU 99 - H ALA 102 3.58 20 0.34 0.38 +++++++++++++++++*++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 13 0.21 0.25 + ++ + +++ +* ++++ peak 232 Upper H VAL 104 - HB VAL 104 3.22 7 0.14 0.39 + ++ * + ++ peak 728 Upper HB VAL 104 - H GLN 105 3.66 13 0.16 0.27 ++ ++* ++++ ++++ peak 1444 Upper HA LEU 122 - QD1 LEU 122 3.23 14 0.21 0.50 +++++ + +* +++ +++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 8 0.13 0.25 + +++ * + + + VdW O ALA 61 - HG2 GLN 64 2.30 7 0.10 0.22 + * ++ ++ + VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.22 0.23 *++++ ++++++++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 13 0.22 0.32 ++ +++ + ++ * ++++ VdW HB3 LEU 73 - SD MET 83 2.80 7 0.09 0.31 + +++ ++ * VdW HA PRO 75 - CE MET 83 2.60 8 0.19 0.28 + +++ +* + + VdW CA LEU 122 - CD2 LEU 122 3.00 14 0.20 0.24 ++ +++++ *+ +++ ++ VdW SG CYS 369 - C CYS 369 3.10 11 0.19 0.30 +*+ + + +++ + + + Angle PHI ALA 63 -76.00 -56.00 7 4.92 7.17 + ++ + +* + Angle PSI GLN 64 -51.00 -31.00 10 3.56 5.84 + + +* + ++++ + 48 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.52 +/- 0.18 A (0.25..1.15 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.14 A (0.73..1.42 A; 20 structures)