Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.70 0 0.0423 1.27 43 40.2 0.48 8 3.2257 13.37 2 43.69 0 0.0432 1.34 45 40.1 0.46 9 2.8821 10.88 3 44.46 0 0.0436 1.36 39 38.0 0.37 13 3.6022 13.74 4 46.58 0 0.0435 1.29 45 43.7 0.43 10 3.1378 10.59 5 47.01 0 0.0443 1.22 44 43.4 0.42 11 3.1912 10.95 6 52.40 0 0.0456 1.31 51 49.2 0.44 17 4.4231 15.53 7 52.87 0 0.0458 1.44 44 48.9 0.46 18 4.1340 14.26 8 58.32 0 0.0485 1.34 56 46.4 0.44 15 5.4897 25.08 9 64.09 2 0.0536 2.06 48 44.7 0.46 9 3.6343 13.43 10 65.03 3 0.0550 2.26 43 40.0 0.41 15 4.0681 14.85 11 67.57 2 0.0516 1.69 71 58.6 0.72 16 3.9039 12.84 12 69.13 3 0.0579 2.93 39 38.2 0.57 13 3.2444 12.05 13 71.27 2 0.0574 1.68 55 47.2 0.46 10 3.0729 10.61 14 71.60 2 0.0574 2.12 55 45.0 0.49 12 3.5375 13.42 15 72.37 2 0.0574 2.03 53 44.2 0.49 15 3.9352 13.38 16 72.94 1 0.0569 1.98 68 51.1 0.48 10 3.2031 11.20 17 73.08 2 0.0570 2.47 52 44.9 0.59 19 5.0420 23.97 18 74.02 3 0.0579 2.15 59 46.8 0.51 12 3.5507 13.72 19 74.74 3 0.0576 2.05 68 49.6 0.62 15 3.6354 12.91 20 75.01 3 0.0569 2.51 46 43.6 0.95 14 3.1278 10.49 Ave 61.94 1 0.0517 1.83 51 45.2 0.51 13 3.7021 13.86 +/- 11.76 1 0.0061 0.49 9 4.8 0.13 3 0.6580 3.84 Min 42.70 0 0.0423 1.22 39 38.0 0.37 8 2.8821 10.49 Max 75.01 3 0.0579 2.93 71 58.6 0.95 19 5.4897 25.08 Cut 1.50 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 PRO 37 - H PHE 60 4.07 8 1.21 2.51 ++ + ++ ++ * peak 325 HB3 PRO 37 - H ASP 74 HB3 PRO 37 - H PHE 260 HB3 PRO 37 - H ASP 274 HB3 GLU 40 - H PHE 60 HB3 GLU 40 - H PHE 260 H PHE 60 - HB ILE 61 HB ILE 61 - H PHE 260 Upper HG LEU 45 - QE PHE 60 4.06 6 1.04 2.46 ++ + ++* peak 276 HG LEU 45 - QE PHE 260 HB3 LEU 50 - QE PHE 60 HB3 LEU 50 - QE PHE 260 QE PHE 60 - HG13 ILE 61 HG13 ILE 61 - QE PHE 260 Upper HB3 PRO 237 - H PHE 260 4.07 8 1.25 2.93 ++ * + ++++ peak 325 HB3 PRO 237 - H ASP 274 H PHE 60 - HB3 PRO 237 H ASP 74 - HB3 PRO 237 HB3 GLU 240 - H PHE 260 H PHE 60 - HB3 GLU 240 H PHE 260 - HB ILE 261 H PHE 60 - HB ILE 261 VdW CB PRO 37 - H ASN 38 2.55 11 0.16 0.28 + ++*++ +++ ++ VdW HA ASP 42 - CD PRO 43 2.60 14 0.22 0.31 ++++ +++++ * ++ ++ VdW HB3 LEU 45 - HD2 PRO 46 2.00 6 0.16 0.51 + + ++*+ VdW SG CYS 53 - C CYS 53 3.10 6 0.10 0.30 + + * +++ VdW O CYS 53 - N ALA 57 2.75 14 0.25 0.57 ++ + + +*++++++++ VdW O CYS 56 - C ALA 57 2.80 7 0.14 0.47 + +* + +++ VdW N ILE 61 - CG2 ILE 61 2.85 9 0.15 0.25 + ++ + *+ ++ + VdW CG1 ILE 61 - C ILE 61 2.90 14 0.22 0.33 +++++ ++++ *+ ++ + VdW HG13 ILE 61 - C ILE 61 2.50 7 0.15 0.46 +*+++ + + VdW CA LEU 66 - CD2 LEU 66 3.00 6 0.14 0.27 + +* +++ VdW CD2 LEU 66 - C LEU 66 3.10 6 0.09 0.29 + * + + ++ VdW CG HIS 75 - C HIS 75 2.90 6 0.14 0.25 +* + + + + VdW C GLU 85 - H TYR 87 2.45 9 0.19 0.38 + + ++++ + + * VdW CB PRO 237 - H ASN 238 2.55 14 0.19 0.29 *+ ++++ ++++++++ VdW CB ALA 239 - H GLU 240 2.55 6 0.13 0.39 * + ++ + + VdW HA ASP 242 - CD PRO 243 2.60 16 0.24 0.31 +++ +++++++* + ++ ++ VdW HB3 LEU 245 - HD2 PRO 246 2.00 14 0.22 0.34 ++ ++ ++++ +*++++ VdW SG CYS 253 - C CYS 253 3.10 6 0.13 0.30 *+ ++ + + VdW O CYS 253 - N ALA 257 2.75 12 0.25 0.50 ++ + + +++++ *++ VdW O CYS 256 - C ALA 257 2.80 8 0.15 0.33 + + + + + *++ VdW N ILE 261 - CG2 ILE 261 2.85 7 0.14 0.25 +* + ++++ VdW CG1 ILE 261 - C ILE 261 2.90 12 0.21 0.33 ++++ +*+ + ++++ VdW HG13 ILE 261 - C ILE 261 2.50 6 0.16 0.59 + + + + * + VdW CA LEU 266 - CD2 LEU 266 3.00 9 0.14 0.26 + + + +* + + ++ VdW O PHE 270 - C ARG 271 2.80 9 0.16 0.36 + + + *+++ ++ Angle PHI LEU 54 -71.00 -51.00 8 3.47 11.12 +++ ++ + + * Angle PSI ARG 58 142.00 170.00 9 4.85 25.08 ++ +*+++ + + Angle PHI PHE 60 -140.00 -104.00 10 7.45 23.87 *++++ ++ ++ + Angle PSI PHE 60 142.00 176.00 7 3.74 16.47 +* + + ++ + Angle PHI THR 64 -80.00 -60.00 6 3.78 13.37 * ++ + ++ Angle PSI LEU 66 -53.00 -33.00 11 5.75 13.74 *+ + + + ++ ++ + + Angle PHI LYS 67 -75.00 -55.00 8 3.88 10.21 +++ *+ + + + Angle PSI THR 68 -51.00 -31.00 16 7.86 14.55 +++ + ++* +++++++++ Angle PHI HIS 69 -75.00 -55.00 6 4.37 14.26 + +*+ ++ Angle PHI LYS 76 -75.00 -55.00 7 4.60 10.81 +++ + *+ + Angle PSI LEU 79 -50.00 -30.00 6 4.24 8.34 * + ++ + + Angle PSI ARG 258 142.00 170.00 7 3.07 14.85 + ++ *+ + + Angle PHI TYR 259 -154.00 -106.00 7 3.82 15.53 + +* +++ + Angle PHI PHE 260 -140.00 -104.00 7 4.96 13.45 ++ + ++*+ Angle PHI THR 264 -80.00 -60.00 7 3.48 8.04 ++* + + + + Angle PSI LEU 266 -53.00 -33.00 9 5.68 14.17 + *+ ++ + + ++ Angle PSI THR 268 -51.00 -31.00 15 7.78 12.74 +++ + + ++++ +*++++ Angle PHI HIS 269 -75.00 -55.00 6 3.94 10.64 + * + ++ + Angle PHI LYS 276 -75.00 -55.00 10 4.75 9.98 * + ++ ++++ ++ Angle PSI LEU 279 -50.00 -30.00 7 4.19 8.33 + *+ + + ++ 3 violated distance constraints. 20 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 2.68 +/- 0.62 A (1.64..3.93 A) Average heavy atom RMSD to mean : 3.38 +/- 0.72 A (2.31..5.18 A)