Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.99 8 0.0148 0.25 6 14.7 0.30 15 4.8416 44.04 2 10.02 17 0.0218 0.31 7 11.5 0.27 14 4.9256 41.46 3 10.22 9 0.0196 0.39 8 10.5 0.33 10 5.0812 39.14 4 10.25 15 0.0208 0.29 5 14.3 0.29 12 4.9091 44.78 5 10.59 14 0.0175 0.23 7 14.6 0.28 20 5.0534 43.32 6 10.66 9 0.0219 0.48 8 13.8 0.29 15 4.9564 43.76 7 10.66 14 0.0236 0.39 6 12.7 0.29 16 5.0233 43.02 8 10.84 10 0.0164 0.25 9 14.5 0.28 14 4.9896 43.65 9 10.88 13 0.0210 0.45 5 14.8 0.28 23 5.0652 43.26 10 10.88 8 0.0195 0.39 9 14.8 0.41 14 4.8770 42.32 11 10.96 14 0.0247 0.39 8 13.6 0.29 20 5.0455 42.42 12 11.05 9 0.0251 0.64 13 12.8 0.40 16 4.9687 41.04 13 11.05 13 0.0195 0.41 9 14.8 0.30 19 5.0735 43.53 14 11.08 13 0.0237 0.45 9 14.7 0.30 17 5.0008 40.39 15 11.25 11 0.0152 0.22 16 13.9 0.29 11 5.1367 42.01 16 11.26 12 0.0237 0.48 13 13.6 0.30 11 5.0816 42.39 17 11.69 15 0.0300 0.54 9 15.1 0.36 19 4.9675 40.93 18 11.76 15 0.0263 0.38 7 14.9 0.41 22 5.1768 43.86 19 11.84 12 0.0248 0.47 9 13.8 0.29 18 5.3195 44.21 20 11.99 13 0.0283 0.45 14 13.4 0.39 14 5.1119 44.03 Ave 10.95 12 0.0219 0.39 9 13.8 0.32 16 5.0303 42.68 +/- 0.57 3 0.0040 0.11 3 1.2 0.05 4 0.1079 1.44 Min 9.99 8 0.0148 0.22 5 10.5 0.27 10 4.8416 39.14 Max 11.99 17 0.0300 0.64 16 15.1 0.41 23 5.3195 44.78 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 20 - HA ALA 112 5.50 8 0.08 0.38 ++ + + + ++ * peak 805 Upper H PHE 21 - QQG VAL 113 3.64 8 0.10 0.41 ++ ++* +++ peak 650 Upper HB VAL 31 - H ILE 32 3.45 6 0.06 0.27 + + * +++ peak 382 Upper H ASN 33 - QD PRO 124 4.14 7 0.10 0.39 + *+ + ++ + peak 345 Upper H VAL 34 - H ASP 125 4.65 6 0.08 0.37 + ++ * ++ peak 1099 Upper H GLY 49 - H PHE 50 3.19 7 0.10 0.64 + + + * +++ peak 365 Upper HA GLU 96 - HB ILE 119 5.50 6 0.06 0.19 +* + ++ + peak 1996 Upper HA TYR 116 - QE TYR 116 5.50 8 0.05 0.15 *+ + + + ++ + peak 661 Upper QB PHE 132 - QG GLU 145 4.76 13 0.12 0.27 +++ ++ * ++++ +++ peak 1176 Upper QB GLU 133 - HA ILE 150 4.74 17 0.20 0.45 ++ ++++ ++++ *++++++ peak 1827 Upper QG GLU 133 - HA ILE 150 4.93 8 0.08 0.22 ++ + + +*+ + peak 986 VdW HA THR 39 - CD PRO 40 2.60 8 0.19 0.30 ++++ * + + + VdW HA LYS 141 - CB GLU 145 2.60 6 0.15 0.28 + + +* ++ VdW HG2 LYS 141 - C LYS 141 2.50 8 0.19 0.28 +++ + *+ ++ VdW CB PHE 143 - H ILE 144 2.55 20 0.27 0.29 +++*++++++++++++++++ VdW CG2 ILE 144 - CD1 ILE 144 3.00 6 0.07 0.25 ++ *+ + + Angle PSI TYR 116 108.00 138.00 6 3.12 11.56 + + + ++ * Angle PSI GLU 133 -50.00 -30.00 6 4.38 7.66 + + + * + + Angle PSI ARG 137 -51.00 -31.00 20 13.85 17.51 +++++++++++++++*++++ Angle PHI LEU 138 -91.00 -71.00 14 6.20 12.28 +++ +++ ++ *++ +++ Angle PSI LEU 138 -45.00 -15.00 20 13.76 26.31 ++*+++++++++++++++++ Angle PHI HIS 139 -107.00 -71.00 20 14.22 24.81 ++*+++++++++++++++++ Angle PSI HIS 139 -41.00 -1.00 12 4.56 7.04 + ++ *+++ + ++++ Angle PSI LYS 141 -51.00 -31.00 8 4.62 7.58 * + ++ + + ++ Angle PHI PHE 143 -76.00 -56.00 18 8.20 10.51 ++ ++++++*++++++++ + Angle PSI PHE 143 -54.00 -34.00 20 42.55 44.78 +++*++++++++++++++++ Angle PHI ILE 144 -73.00 -53.00 20 37.80 40.06 +++++++++++++++++++* Angle PHI GLU 145 -71.00 -51.00 13 5.06 7.84 + +++++++ + ++ + * Angle PSI GLU 145 -51.00 -31.00 16 7.21 12.81 ++ ++++ ++++++ +*++ Angle PHI THR 146 -79.00 -59.00 19 9.21 14.61 +++++++++++*+++++++ Angle PHI PHE 147 -77.00 -57.00 19 11.50 21.60 +++++++++++++++ ++*+ Angle PSI LYS 148 -48.00 -28.00 8 4.72 9.52 + + + + ++ +* 11 violated distance constraints. 16 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 9.04 +/- 1.47 A (7.13..12.88 A) Average heavy atom RMSD to mean : 9.69 +/- 1.43 A (7.87..13.52 A)